
*************** JDFTx 1.7.0 (git hash e155c65d) ***************

Start date and time: Wed Jun  5 01:17:22 2024
Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out
Running on hosts (process indices):  nid001652 (0-3)
Divided in process groups (process indices):  0 (0)  1 (1)  2 (2)  3 (3)
gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB'
gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB'
gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB'
gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB'
gpuInit: Selected device 0
Resource initialization completed at t[s]:      1.89
Run totals: 4 processes, 128 threads, 4 GPUs
Memory pool size: 36000 MB (per process)


Input parsed successfully to the following command list (including defaults):

band-projection-params yes no
basis kpoint-dependent
converge-empty-states yes
coords-type Cartesian
core-overlap-check none
coulomb-interaction Slab 001
coulomb-truncation-embed 8.21814 4.57743 20.4455
davidson-band-ratio 1.1
dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints
dump
dump
dump
dump-name $VAR
elec-cutoff 25 100
elec-eigen-algo Davidson
elec-ex-corr gga-PBE
elec-initial-magnetization 0.000000 no
elec-n-bands 195
elec-smearing Fermi 0.001
electronic-minimize  \
	dirUpdateScheme      FletcherReeves \
	linminMethod         DirUpdateRecommended \
	nIterations          100 \
	history              15 \
	knormThreshold       0 \
	maxThreshold         no \
	energyDiffThreshold  1e-07 \
	nEnergyDiff          2 \
	alphaTstart          1 \
	alphaTmin            1e-10 \
	updateTestStepSize   yes \
	alphaTreduceFactor   0.1 \
	alphaTincreaseFactor 3 \
	nAlphaAdjustMax      3 \
	wolfeEnergy          0.0001 \
	wolfeGradient        0.9 \
	fdTest               no
exchange-regularization WignerSeitzTruncated
fluid LinearPCM 298.000000 1.013250
fluid-anion F- 0.5 MeanFieldLJ \
	epsBulk 1 \
	pMol 0 \
	epsInf 1 \
	Pvap 0 \
	sigmaBulk 0 \
	Rvdw 2.24877 \
	Res 0 \
	tauNuc 343133
fluid-cation Na+ 0.5 MeanFieldLJ \
	epsBulk 1 \
	pMol 0 \
	epsInf 1 \
	Pvap 0 \
	sigmaBulk 0 \
	Rvdw 2.19208 \
	Res 0 \
	tauNuc 343133
fluid-gummel-loop 10 1.000000e-05
fluid-minimize  \
	dirUpdateScheme      PolakRibiere \
	linminMethod         DirUpdateRecommended \
	nIterations          400 \
	history              15 \
	knormThreshold       1e-11 \
	maxThreshold         no \
	energyDiffThreshold  0 \
	nEnergyDiff          2 \
	alphaTstart          1 \
	alphaTmin            1e-10 \
	updateTestStepSize   yes \
	alphaTreduceFactor   0.1 \
	alphaTincreaseFactor 3 \
	nAlphaAdjustMax      6 \
	wolfeEnergy          0.0001 \
	wolfeGradient        0.9 \
	fdTest               no
fluid-solvent H2O 55.338 ScalarEOS \
	epsBulk 78.4 \
	pMol 0.92466 \
	epsInf 1.77 \
	Pvap 1.06736e-10 \
	sigmaBulk 4.62e-05 \
	Rvdw 2.61727 \
	Res 1.42 \
	tauNuc 343133 \
	poleEl 15 7 1
forces-output-coords Positions
initial-state $VAR
ion C  15.516924000000003   8.971564000000003  29.481543000000002 1
ion C   6.488065000000001   0.181361000000000  23.691129000000000 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.342517000000004   8.971586000000002  29.211711000000012 1
ion C   0.313658000000000   0.181361000000000  23.421311000000003 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.436398000000002   3.620570000000000  29.211701000000005 1
ion C   9.568610000000000   5.532394000000000  23.960954000000005 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.261955000000000   3.620568000000000  28.941891999999999 1
ion C   3.394203000000001   5.532394000000000  23.691130000000005 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.174400000000000   0.000001000000000  30.996452000000009 1
ion Hf  12.551139000000001   7.256820000000001  26.543905000000002 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.000002000000000   0.000003000000000  30.726629000000006 1
ion Hf   6.376730000000000   7.256823000000001  26.274084000000002 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.254951999999999   5.351033000000001  31.266273000000005 1
ion Hf   9.470594000000002   1.905795000000000  26.274069000000008 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.429351000000002   5.351028000000001  31.536115000000006 1
ion Hf   3.296185000000000   1.905795000000000  26.004261000000003 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.254951999999999   5.351033000000001  35.914999000000009 1
ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp
ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp
ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp
ion-species GBRV/$ID_pbe.uspp
ion-width Ecut
ionic-minimize  \
	dirUpdateScheme      L-BFGS \
	linminMethod         DirUpdateRecommended \
	nIterations          100 \
	history              15 \
	knormThreshold       0.0001 \
	maxThreshold         no \
	energyDiffThreshold  1e-06 \
	nEnergyDiff          2 \
	alphaTstart          1 \
	alphaTmin            1e-10 \
	updateTestStepSize   yes \
	alphaTreduceFactor   0.1 \
	alphaTincreaseFactor 3 \
	nAlphaAdjustMax      3 \
	wolfeEnergy          0.0001 \
	wolfeGradient        0.9 \
	fdTest               no
kpoint   0.000000000000   0.000000000000   0.000000000000  1.00000000000000
kpoint-folding 4 4 1
latt-move-scale 0 0 0
latt-scale 1 1 1
lattice  \
	  12.348814000000001    6.161090000000000    0.000000000000000  \
	   0.000000000000000   10.702064999999999    0.000000000000000  \
	   0.539642000000000    0.539642000000000   70.750715000000000
lattice-minimize  \
	dirUpdateScheme      L-BFGS \
	linminMethod         DirUpdateRecommended \
	nIterations          0 \
	history              15 \
	knormThreshold       0 \
	maxThreshold         no \
	energyDiffThreshold  1e-06 \
	nEnergyDiff          2 \
	alphaTstart          1 \
	alphaTmin            1e-10 \
	updateTestStepSize   yes \
	alphaTreduceFactor   0.1 \
	alphaTincreaseFactor 3 \
	nAlphaAdjustMax      3 \
	wolfeEnergy          0.0001 \
	wolfeGradient        0.9 \
	fdTest               no
lcao-params -1 1e-06 0.001
pcm-variant CANDLE
perturb-minimize  \
	nIterations            0 \
	algorithm              MINRES \
	residualTol            0.0001 \
	residualDiffThreshold  0.0001 \
	CGBypass               no \
	recomputeResidual      no
spintype z-spin
subspace-rotation-factor 1 yes
symmetries none
symmetry-threshold 0.0001
target-mu -0.19 no

van-der-waals D3


Applied RMS atom displacement 0 bohrs to make symmetries exact.

---------- Initializing the Grid ----------
R =
[      12.3488      6.16109            0  ]
[            0      10.7021            0  ]
[     0.539642     0.539642      70.7507  ]
unit cell volume = 9350.26
G =
[   0.508809  -0.292917          0  ]
[          0     0.5871          0  ]
[ -0.00388087 -0.00224385  0.0888074  ]
Minimum fftbox size, Smin = [  56  56  320  ]
Chosen fftbox size, S = [  56  56  320  ]

---------- Exchange Correlation functional ----------
Initalized PBE GGA exchange.
Initalized PBE GGA correlation.

---------- Setting up pseudopotentials ----------
Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431

Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp':
  Title: C.  Created by USPP 7.3.6 on 3-2-2014
  Reference state energy: -5.406344.  4 valence electrons in orbitals:
    |200>  occupation: 2  eigenvalue: -0.504890
    |210>  occupation: 2  eigenvalue: -0.194356
  lMax: 1  lLocal: 2  QijEcut: 5
  4 projectors sampled on a log grid with 503 points:
    l: 0  eig: -0.504890  rCut: 1.3
    l: 0  eig: 0.000000  rCut: 1.3
    l: 1  eig: -0.194357  rCut: 1.3
    l: 1  eig: 0.000000  rCut: 1.3
  Partial core density with radius 1.1
  Transforming core density to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points.
  Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points.
  Core radius for overlap checks: 1.30 bohrs.

Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp':
  Title: Hf.  Created by USPP 7.3.6 on 14-9-2013
  Reference state energy: -78.399178.  12 valence electrons in orbitals:
    |500>  occupation: 2  eigenvalue: -3.016121
    |510>  occupation: 6  eigenvalue: -1.860466
    |600>  occupation: 0  eigenvalue: -0.643057
    |610>  occupation: 0  eigenvalue: -0.441591
    |520>  occupation: 2  eigenvalue: -0.613878
  lMax: 3  lLocal: 3  QijEcut: 5
  8 projectors sampled on a log grid with 679 points:
    l: 0  eig: -3.016122  rCut: 1.5
    l: 0  eig: -0.643058  rCut: 1.5
    l: 0  eig: 1.000000  rCut: 1.5
    l: 1  eig: -1.860465  rCut: 1.6
    l: 1  eig: -0.441594  rCut: 1.6
    l: 2  eig: -0.613878  rCut: 1.75
    l: 2  eig: 1.000000  rCut: 1.75
    l: 3  eig: 1.000000  rCut: 2.3
  Partial core density with radius 1
  Transforming core density to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points.
  Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points.
  Core radius for overlap checks: 2.30 bohrs.

Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp':
  Title: N.  Created by USPP 7.3.6 on 3-2-2014
  Reference state energy: -9.763716.  5 valence electrons in orbitals:
    |200>  occupation: 2  eigenvalue: -0.681964
    |210>  occupation: 3  eigenvalue: -0.260726
  lMax: 1  lLocal: 2  QijEcut: 6
  4 projectors sampled on a log grid with 491 points:
    l: 0  eig: -0.681964  rCut: 1.15
    l: 0  eig: 0.000000  rCut: 1.15
    l: 1  eig: -0.260729  rCut: 1.2
    l: 1  eig: 0.500000  rCut: 1.2
  Partial core density with radius 0.8
  Transforming core density to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points.
  Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points.
  Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points.
  Core radius for overlap checks: 1.20 bohrs.

Initialized 3 species with 41 total atoms.

Folded 1 k-points by 4x4x1 to 16 k-points.

---------- Setting up k-points, bands, fillings ----------
No reducable k-points.
Computing the number of bands and number of electrons
Calculating initial fillings.
nElectrons: 325.000000   nBands: 195   nStates: 32

----- Setting up reduced wavefunction bases (one per k-point) -----
average nbasis = 55826.812 , ideal nbasis = 55824.864

---------- Setting up coulomb interaction ----------
Fluid mode embedding: using embedded box, but periodic Coulomb kernel.
(Fluid response is responsible for (approximate) separation between periodic images.)
Setting up double-sized grid for truncated Coulomb potentials:
R =
[      12.3488      6.16109            0  ]
[            0      10.7021            0  ]
[     0.539642     0.539642      141.501  ]
unit cell volume = 18700.5
G =
[   0.508809  -0.292917          0  ]
[          0     0.5871          0  ]
[ -0.00194044 -0.00112192  0.0444037  ]
Chosen fftbox size, S = [  56  56  640  ]
Integer grid location selected as the embedding center:
   Grid: [  25  24  90  ]
   Lattice: [  0.452104  0.427715  0.282269  ]
   Cartesian: [  8.21814  4.57743  20.4455  ]
Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons)
Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs.

Initializing DFT-D3 calculator:
	Parameters set for gga-PBE functional
	s6:  1.000  s_r6:  1.217
	s8:  0.722  s_r8:  1.000
	Per-atom parameters loaded for:
	 C:  sqrtQ[a0]:  3.105  Rcov[a0]:  1.417  CN: [ 0.00 0.99 2.00 3.00 3.98 ]
	Hf:  sqrtQ[a0]:  8.207  Rcov[a0]:  2.589  CN: [ 0.00 1.93 3.88 ]
	 N:  sqrtQ[a0]:  2.712  Rcov[a0]:  1.342  CN: [ 0.00 0.99 2.01 2.99 ]

Initializing DFT-D2 calculator for fluid / solvation:
	 C:  C6:   30.35 Eh-a0^6  R0: 2.744 a0
	Hf:  C6:  815.23 Eh-a0^6  R0: 3.326 a0 (WARNING: beyond Grimme's data set)
	 N:  C6:   21.33 Eh-a0^6  R0: 2.640 a0

---------- Setting up ewald sum ----------
Optimum gaussian width for ewald sums = 5.703087 bohr.
Real space sum over 1125 unit cells with max indices [  7  7  2  ]
Reciprocal space sum over 9559 terms with max indices [  5  5  39  ]

Computing DFT-D3 correction:
# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985
# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885
# coordination-number N 0.927
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.20
EvdW_6 =   -0.120307
EvdW_8 =   -0.212388

---------- Allocating electronic variables ----------
Initializing wave functions:  linear combination of atomic orbitals
C pseudo-atom occupations:   s ( 2 )  p ( 2 )
Hf pseudo-atom occupations:   s ( 2 2 )  p ( 6 0 )  d ( 2 )
N pseudo-atom occupations:   s ( 2 )  p ( 3 )
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00092  Tot: -0.00002 ]
LCAOMinimize: Iter:   0  G: -1030.0136869927484895  |grad|_K:  9.111e-03  alpha:  1.000e+00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00230  Tot: -0.00029 ]
LCAOMinimize: Iter:   1  G: -1051.1835761760626156  |grad|_K:  5.741e-03  alpha:  1.647e-02  linmin:  6.084e-02  cgtest:  3.007e-02  t[s]:     30.65
LCAOMinimize: 	Bad step direction: g.d > 0.
LCAOMinimize: 	Undoing step.
LCAOMinimize: 	Step failed: resetting search direction.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00230  Tot: -0.00029 ]
LCAOMinimize: Iter:   2  G: -1051.1835761760623882  |grad|_K:  5.741e-03  alpha:  0.000e+00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00240  Tot: -0.00014 ]
LCAOMinimize: Iter:   3  G: -1051.5050612838151665  |grad|_K:  3.444e-03  alpha:  3.484e-03  linmin: -1.624e-01  cgtest:  7.940e-01  t[s]:     34.09
LCAOMinimize: Encountered beta<0, resetting CG.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00220  Tot: +0.00040 ]
LCAOMinimize: Iter:   4  G: -1051.5625942767267134  |grad|_K:  1.606e-02  alpha:  2.923e-02  linmin:  1.766e-02  cgtest: -8.678e-02  t[s]:     36.51
LCAOMinimize: 	Bad step direction: g.d > 0.
LCAOMinimize: 	Undoing step.
LCAOMinimize: 	Step failed: resetting search direction.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00220  Tot: +0.00040 ]
LCAOMinimize: Iter:   5  G: -1051.5625942767267134  |grad|_K:  1.606e-02  alpha:  0.000e+00
LCAOMinimize: 	Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00225  Tot: +0.00040 ]
LCAOMinimize: Iter:   6  G: -1052.2101088507374698  |grad|_K:  1.100e-02  alpha:  7.815e-04  linmin: -1.502e-01  cgtest:  1.005e+00  t[s]:     41.38
LCAOMinimize: Encountered beta<0, resetting CG.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00226  Tot: +0.00023 ]
LCAOMinimize: Iter:   7  G: -1052.8183926531824000  |grad|_K:  3.165e-03  alpha:  2.591e-03  linmin: -2.172e-01  cgtest:  4.936e-01  t[s]:     43.82
LCAOMinimize: Encountered beta<0, resetting CG.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00231  Tot: -0.00059 ]
LCAOMinimize: Iter:   8  G: -1054.7584848979945491  |grad|_K:  8.442e-03  alpha:  1.691e-01  linmin:  1.607e-02  cgtest: -2.255e-01  t[s]:     46.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00225  Tot: -0.00030 ]
LCAOMinimize: Iter:   9  G: -1055.0637268259988559  |grad|_K:  5.236e-03  alpha:  2.801e-03  linmin: -1.592e-02  cgtest:  9.669e-01  t[s]:     48.61
LCAOMinimize: Encountered beta<0, resetting CG.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00243  Tot: +0.00056 ]
LCAOMinimize: Iter:  10  G: -1055.5200889504160386  |grad|_K:  6.185e-03  alpha:  8.862e-03  linmin:  1.137e-02  cgtest: -7.707e-02  t[s]:     51.00
LCAOMinimize: 	Wrong curvature in test step, increasing alphaT to 2.658593e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00234  Tot: -0.00006 ]
LCAOMinimize: Iter:  11  G: -1056.7453347241726078  |grad|_K:  7.835e-03  alpha: -3.862e-02  linmin: -3.970e-02  cgtest:  9.538e-01  t[s]:     52.86
LCAOMinimize: 	Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02.
LCAOMinimize: 	Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00236  Tot: -0.00012 ]
LCAOMinimize: Iter:  12  G: -1057.0208928498025216  |grad|_K:  6.247e-03  alpha:  1.094e-03  linmin: -1.625e-01  cgtest:  9.874e-01  t[s]:     57.77
LCAOMinimize: Encountered beta<0, resetting CG.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00249  Tot: -0.00014 ]
LCAOMinimize: Iter:  13  G: -1057.3844322587156057  |grad|_K:  3.527e-03  alpha:  5.271e-03  linmin:  4.804e-02  cgtest: -2.629e-01  t[s]:     60.20
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00259  Tot: -0.00052 ]
LCAOMinimize: Iter:  14  G: -1057.7863869132870605  |grad|_K:  6.167e-03  alpha:  2.211e-02  linmin: -6.110e-03  cgtest:  7.469e-01  t[s]:     62.59
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00258  Tot: -0.00013 ]
LCAOMinimize: Iter:  15  G: -1058.0947463864763449  |grad|_K:  1.420e-03  alpha:  3.907e-03  linmin:  1.868e-02  cgtest: -5.870e-01  t[s]:     64.55
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00262  Tot: -0.00032 ]
LCAOMinimize: Iter:  16  G: -1058.1771697264157410  |grad|_K:  2.606e-03  alpha:  2.728e-02  linmin:  1.239e-03  cgtest:  8.265e-01  t[s]:     66.93
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00266  Tot: -0.00053 ]
LCAOMinimize: Iter:  17  G: -1058.2239692670764271  |grad|_K:  1.486e-03  alpha:  5.188e-03  linmin:  1.859e-02  cgtest: -5.395e-01  t[s]:     68.85
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00273  Tot: -0.00067 ]
LCAOMinimize: Iter:  18  G: -1058.2586270937820245  |grad|_K:  2.115e-03  alpha:  1.690e-02  linmin: -2.863e-05  cgtest:  9.651e-01  t[s]:     71.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00271  Tot: -0.00062 ]
LCAOMinimize: Iter:  19  G: -1058.2952920440711750  |grad|_K:  1.503e-03  alpha:  5.138e-03  linmin:  1.528e-02  cgtest: -2.804e-01  t[s]:     73.16
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00250  Tot: -0.00005 ]
LCAOMinimize: Iter:  20  G: -1058.4315728930389469  |grad|_K:  2.806e-03  alpha:  4.379e-02  linmin:  3.331e-03  cgtest:  7.602e-01  t[s]:     75.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00259  Tot: -0.00006 ]
LCAOMinimize: Iter:  21  G: -1058.4319256027911251  |grad|_K:  2.659e-03  alpha:  7.090e-03  linmin:  4.041e-02  cgtest: -9.328e-01  t[s]:     77.47
LCAOMinimize: 	Bad step direction: g.d > 0.
LCAOMinimize: 	Undoing step.
LCAOMinimize: 	Step failed: resetting search direction.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00259  Tot: -0.00006 ]
LCAOMinimize: Iter:  22  G: -1058.4319256027911251  |grad|_K:  2.659e-03  alpha:  0.000e+00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00255  Tot: +0.00002 ]
LCAOMinimize: Iter:  23  G: -1058.4764724389544881  |grad|_K:  5.259e-04  alpha:  3.441e-03  linmin:  3.014e-02  cgtest: -1.630e-01  t[s]:     80.86
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00261  Tot: +0.00002 ]
LCAOMinimize: Iter:  24  G: -1058.4987989863111579  |grad|_K:  3.495e-04  alpha:  4.394e-02  linmin: -5.095e-03  cgtest:  3.661e-01  t[s]:     83.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00262  Tot: +0.00001 ]
LCAOMinimize: Iter:  25  G: -1058.4997024773399517  |grad|_K:  1.512e-04  alpha:  3.757e-03  linmin: -1.417e-02  cgtest:  3.897e-02  t[s]:     85.63
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00265  Tot: +0.00002 ]
LCAOMinimize: Iter:  26  G: -1058.5024418729590252  |grad|_K:  8.741e-05  alpha:  5.815e-02  linmin: -1.530e-02  cgtest:  2.010e-02  t[s]:     88.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00268  Tot: +0.00004 ]
LCAOMinimize: Iter:  27  G: -1058.5031634566926186  |grad|_K:  2.742e-04  alpha:  4.368e-02  linmin:  2.153e-03  cgtest: -8.895e-02  t[s]:     90.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00273  Tot: +0.00009 ]
LCAOMinimize: Iter:  28  G: -1058.5042718512668216  |grad|_K:  1.644e-04  alpha:  7.406e-03  linmin:  1.800e-03  cgtest:  9.187e-01  t[s]:     92.31
LCAOMinimize: Encountered beta<0, resetting CG.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00273  Tot: +0.00010 ]
LCAOMinimize: Iter:  29  G: -1058.5044811876480253  |grad|_K:  7.603e-05  alpha:  4.102e-03  linmin: -1.073e-04  cgtest: -4.202e-04  t[s]:     94.24
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02.
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02.
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00276  Tot: +0.00012 ]
LCAOMinimize: Iter:  30  G: -1058.5050952745821178  |grad|_K:  4.416e-05  alpha:  5.276e-02  linmin: -3.317e-02  cgtest:  2.992e-01  t[s]:     97.08
LCAOMinimize: None of the convergence criteria satisfied after 30 iterations.
----- createFluidSolver() ----- (Fluid-side solver setup)
   Initializing fluid molecule 'H2O'
     Initializing site 'O'
       Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826
       Charge density: gaussian nuclear width 0.478731 with net site charge 0.826
       Polarizability: cuspless exponential with width 0.32 and norm 3.73
       Hard sphere radius: 2.57003 bohrs
       Positions in reference frame:
         [ +0.000000 +0.000000 +0.000000 ]
     Initializing site 'H'
       Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587
       Charge density: gaussian nuclear width 0.377945 with net site charge -0.413
       Polarizability: cuspless exponential with width 0.39 and norm 3.3
       Positions in reference frame:
         [ +0.000000 -1.441945 +1.122523 ]
         [ +0.000000 +1.441945 +1.122523 ]
     Net charge: 0   dipole magnitude: 0.927204
     Initializing spherical shell mfKernel with radius 2.61727 Bohr
     deltaS corrections:
       site 'O': -7.54299
       site 'H': -6.83917
   Initializing fluid molecule 'Na+'
     Initializing site 'Na'
       Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383
       Charge density: gaussian nuclear width 0.365347 with net site charge -1
       Hard sphere radius: 1.86327 bohrs
       Positions in reference frame:
         [ +0.000000 +0.000000 +0.000000 ]
     Net charge: -1   dipole magnitude: 0
     Initializing gaussian mfKernel with width: 1.55004 Bohr
     deltaS corrections:
       site 'Na': -22.3555
   Initializing fluid molecule 'F-'
     Initializing site 'F'
       Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8
       Charge density: gaussian nuclear width 0.374796 with net site charge 1
       Hard sphere radius: 2.39995 bohrs
       Positions in reference frame:
         [ +0.000000 +0.000000 +0.000000 ]
     Net charge: 1   dipole magnitude: 0
     Initializing gaussian mfKernel with width: 1.59012 Bohr
     deltaS corrections:
       site 'F': -9.04335

Correction to mu due to finite nuclear width = -0.0137949
   Cavity determined by nc: 0.00142 and sigma: 0.707107
   Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr
   Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh
   Electrostatic cavity expanded by eta = 1.46 bohrs
   Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K.
   Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI.


---- Citations for features of the code used in this run ----

   Software package:
      R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017)

   gga-PBE exchange-correlation functional:
      J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

   Pseudopotentials:
      KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014)

   Truncated Coulomb potentials:
      R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013)

   DFT-D3 dispersion correction:
      S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010)

   DFT-D2 dispersion correction:
      S. Grimme, J. Comput. Chem. 27, 1787 (2006)

   Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model:
      R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015)

   Total energy minimization with Auxiliary Hamiltonian:
      C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009)

   Grand-canonical (fixed-potential) DFT:
      R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017)

This list may not be complete. Please suggest additional citations or
report any other bugs at https://github.com/shankar1729/jdftx/issues

Initialization completed successfully at t[s]:     97.80


Computing DFT-D3 correction:
# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985
# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885
# coordination-number N 0.927
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.20
EvdW_6 =   -0.120307
EvdW_8 =   -0.212388
Fluid solver invoked on fresh (random / LCAO) wavefunctions
Running a vacuum solve first:

-------- Initial electronic minimization -----------
	FillingsUpdate:  mu: -0.094373879  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00276  Tot: +0.00012 ]
ElecMinimize: Iter:   0  G: -1058.504944771530745  |grad|_K:  3.849e-05  alpha:  1.000e+00
	FillingsUpdate:  mu: -0.125373596  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00286  Tot: +0.00035 ]
	SubspaceRotationAdjust: set factor to 0.53
ElecMinimize: Iter:   1  G: -1058.834042213076145  |grad|_K:  6.844e-05  alpha:  6.386e-01  linmin:  2.100e-04  t[s]:    102.56
	FillingsUpdate:  mu: -0.103836623  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00277  Tot: +0.00054 ]
	SubspaceRotationAdjust: set factor to 0.255
ElecMinimize: Iter:   2  G: -1058.834930873450503  |grad|_K:  5.703e-05  alpha:  9.859e-03  linmin:  3.651e-02  t[s]:    104.62
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02.
	FillingsUpdate:  mu: -0.076572152  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00275  Tot: +0.00059 ]
	SubspaceRotationAdjust: set factor to 0.153
ElecMinimize: Iter:   3  G: -1058.846426540816992  |grad|_K:  4.106e-05  alpha:  3.424e-02  linmin:  2.068e-04  t[s]:    107.24
	FillingsUpdate:  mu: -0.076467690  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00284  Tot: +0.00056 ]
	SubspaceRotationAdjust: set factor to 0.109
	SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225
ElecMinimize: 	State modified externally: resetting search direction.
ElecMinimize: Iter:   4  G: -1058.858141535923096  |grad|_K:  1.607e-05  alpha:  1.925e-02
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02.
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01.
	FillingsUpdate:  mu: -0.090573115  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00270  Tot: +0.00070 ]
	SubspaceRotationAdjust: set factor to 0.0676
ElecMinimize: Iter:   5  G: -1058.895252477901295  |grad|_K:  1.666e-05  alpha:  4.085e-01  linmin: -1.454e-03  t[s]:    113.67
	FillingsUpdate:  mu: -0.090204359  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00273  Tot: +0.00069 ]
	SubspaceRotationAdjust: set factor to 0.13
ElecMinimize: Iter:   6  G: -1058.900325477176239  |grad|_K:  6.706e-06  alpha:  3.959e-02  linmin: -2.280e-02  t[s]:    115.70
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01.
	FillingsUpdate:  mu: -0.085362701  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00274  Tot: +0.00067 ]
	SubspaceRotationAdjust: set factor to 0.0795
ElecMinimize: Iter:   7  G: -1058.903016553206953  |grad|_K:  1.252e-05  alpha:  1.326e-01  linmin:  1.097e-03  t[s]:    118.31
	FillingsUpdate:  mu: -0.077380693  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00269  Tot: +0.00074 ]
	SubspaceRotationAdjust: set factor to 0.0473
ElecMinimize: Iter:   8  G: -1058.909066350292505  |grad|_K:  1.216e-05  alpha:  1.130e-01  linmin:  1.489e-05  t[s]:    120.36
	FillingsUpdate:  mu: -0.078522813  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00264  Tot: +0.00081 ]
	SubspaceRotationAdjust: set factor to 0.0842
ElecMinimize: Iter:   9  G: -1058.911594329985292  |grad|_K:  5.490e-06  alpha:  5.238e-02  linmin:  1.303e-03  t[s]:    122.38
	FillingsUpdate:  mu: -0.080102422  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00260  Tot: +0.00087 ]
	SubspaceRotationAdjust: set factor to 0.0671
ElecMinimize: Iter:  10  G: -1058.913009996389746  |grad|_K:  6.954e-06  alpha:  1.355e-01  linmin: -1.211e-03  t[s]:    124.48
	FillingsUpdate:  mu: -0.086420174  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00263  Tot: +0.00097 ]
	SubspaceRotationAdjust: set factor to 0.055
ElecMinimize: Iter:  11  G: -1058.915992957032358  |grad|_K:  3.739e-06  alpha:  1.682e-01  linmin:  1.806e-05  t[s]:    126.54
	FillingsUpdate:  mu: -0.084532077  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00265  Tot: +0.00098 ]
	SubspaceRotationAdjust: set factor to 0.0427
ElecMinimize: Iter:  12  G: -1058.916422106638265  |grad|_K:  2.394e-06  alpha:  8.719e-02  linmin: -1.200e-04  t[s]:    128.61
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01.
	FillingsUpdate:  mu: -0.088368320  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00268  Tot: +0.00105 ]
	SubspaceRotationAdjust: set factor to 0.0291
ElecMinimize: Iter:  13  G: -1058.917109017649182  |grad|_K:  3.172e-06  alpha:  3.419e-01  linmin: -9.213e-06  t[s]:    131.23
	FillingsUpdate:  mu: -0.085028893  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00269  Tot: +0.00112 ]
	SubspaceRotationAdjust: set factor to 0.041
ElecMinimize: Iter:  14  G: -1058.917644293140938  |grad|_K:  1.945e-06  alpha:  1.566e-01  linmin:  2.406e-04  t[s]:    133.26
	FillingsUpdate:  mu: -0.086865462  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00270  Tot: +0.00119 ]
	SubspaceRotationAdjust: set factor to 0.036
ElecMinimize: Iter:  15  G: -1058.918034711385872  |grad|_K:  2.382e-06  alpha:  2.961e-01  linmin: -4.353e-04  t[s]:    135.34
	FillingsUpdate:  mu: -0.087421796  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00276  Tot: +0.00130 ]
	SubspaceRotationAdjust: set factor to 0.0529
ElecMinimize: Iter:  16  G: -1058.918566427393898  |grad|_K:  1.666e-06  alpha:  2.612e-01  linmin:  1.721e-05  t[s]:    137.36
	FillingsUpdate:  mu: -0.085572455  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00281  Tot: +0.00137 ]
	SubspaceRotationAdjust: set factor to 0.0456
ElecMinimize: Iter:  17  G: -1058.918835267699478  |grad|_K:  1.917e-06  alpha:  2.779e-01  linmin:  1.942e-05  t[s]:    139.43
	FillingsUpdate:  mu: -0.086982861  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00287  Tot: +0.00149 ]
	SubspaceRotationAdjust: set factor to 0.0585
ElecMinimize: Iter:  18  G: -1058.919146240264126  |grad|_K:  1.371e-06  alpha:  2.435e-01  linmin: -5.710e-05  t[s]:    141.47
	FillingsUpdate:  mu: -0.087254851  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00295  Tot: +0.00164 ]
	SubspaceRotationAdjust: set factor to 0.0461
ElecMinimize: Iter:  19  G: -1058.919452619417825  |grad|_K:  2.049e-06  alpha:  4.568e-01  linmin: -2.864e-04  t[s]:    143.55
	FillingsUpdate:  mu: -0.085891182  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00309  Tot: +0.00183 ]
	SubspaceRotationAdjust: set factor to 0.0403
ElecMinimize: Iter:  20  G: -1058.919773764641377  |grad|_K:  1.467e-06  alpha:  2.090e-01  linmin: -5.673e-05  t[s]:    145.58
	FillingsUpdate:  mu: -0.084772449  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00331  Tot: +0.00211 ]
	SubspaceRotationAdjust: set factor to 0.042
ElecMinimize: Iter:  21  G: -1058.920139994908595  |grad|_K:  1.591e-06  alpha:  4.866e-01  linmin:  1.082e-04  t[s]:    147.64
	FillingsUpdate:  mu: -0.087151811  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00344  Tot: +0.00229 ]
	SubspaceRotationAdjust: set factor to 0.0349
ElecMinimize: Iter:  22  G: -1058.920340617297825  |grad|_K:  1.234e-06  alpha:  2.394e-01  linmin:  1.221e-04  t[s]:    149.67
	FillingsUpdate:  mu: -0.087283037  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00370  Tot: +0.00260 ]
	SubspaceRotationAdjust: set factor to 0.042
ElecMinimize: Iter:  23  G: -1058.920606749597937  |grad|_K:  1.159e-06  alpha:  5.091e-01  linmin: -3.311e-05  t[s]:    151.73
	FillingsUpdate:  mu: -0.085432960  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00389  Tot: +0.00281 ]
	SubspaceRotationAdjust: set factor to 0.0338
ElecMinimize: Iter:  24  G: -1058.920755539539641  |grad|_K:  1.072e-06  alpha:  3.140e-01  linmin: -9.709e-06  t[s]:    153.75
	FillingsUpdate:  mu: -0.087028257  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00415  Tot: +0.00310 ]
	SubspaceRotationAdjust: set factor to 0.0405
ElecMinimize: Iter:  25  G: -1058.920916231488718  |grad|_K:  7.237e-07  alpha:  4.001e-01  linmin: -3.182e-05  t[s]:    155.81
	FillingsUpdate:  mu: -0.088083732  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00432  Tot: +0.00328 ]
	SubspaceRotationAdjust: set factor to 0.0376
ElecMinimize: Iter:  26  G: -1058.920988059698402  |grad|_K:  6.490e-07  alpha:  3.915e-01  linmin: -2.353e-05  t[s]:    157.84
	FillingsUpdate:  mu: -0.087104501  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00449  Tot: +0.00345 ]
	SubspaceRotationAdjust: set factor to 0.0311
ElecMinimize: Iter:  27  G: -1058.921032299705075  |grad|_K:  4.744e-07  alpha:  3.001e-01  linmin:  7.860e-06  t[s]:    159.92
	FillingsUpdate:  mu: -0.087026970  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00472  Tot: +0.00368 ]
	SubspaceRotationAdjust: set factor to 0.0371
ElecMinimize: Iter:  28  G: -1058.921069971624547  |grad|_K:  3.914e-07  alpha:  4.800e-01  linmin:  1.488e-06  t[s]:    161.97
	FillingsUpdate:  mu: -0.087785719  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00490  Tot: +0.00387 ]
	SubspaceRotationAdjust: set factor to 0.0333
ElecMinimize: Iter:  29  G: -1058.921091315100057  |grad|_K:  3.280e-07  alpha:  3.994e-01  linmin: -3.309e-06  t[s]:    164.03
	FillingsUpdate:  mu: -0.087135656  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00509  Tot: +0.00406 ]
	SubspaceRotationAdjust: set factor to 0.0315
ElecMinimize: Iter:  30  G: -1058.921104216627555  |grad|_K:  2.453e-07  alpha:  3.434e-01  linmin:  1.034e-05  t[s]:    166.06
	FillingsUpdate:  mu: -0.087112660  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00535  Tot: +0.00432 ]
	SubspaceRotationAdjust: set factor to 0.0377
ElecMinimize: Iter:  31  G: -1058.921115662288912  |grad|_K:  2.177e-07  alpha:  5.453e-01  linmin:  9.313e-07  t[s]:    168.13
	FillingsUpdate:  mu: -0.087690371  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00563  Tot: +0.00460 ]
	SubspaceRotationAdjust: set factor to 0.0354
ElecMinimize: Iter:  32  G: -1058.921123813510803  |grad|_K:  2.282e-07  alpha:  4.927e-01  linmin: -5.661e-08  t[s]:    170.19
	FillingsUpdate:  mu: -0.087231768  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00596  Tot: +0.00492 ]
	SubspaceRotationAdjust: set factor to 0.0338
ElecMinimize: Iter:  33  G: -1058.921130567777482  |grad|_K:  1.737e-07  alpha:  3.711e-01  linmin:  9.511e-06  t[s]:    172.26
	FillingsUpdate:  mu: -0.087258697  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00639  Tot: +0.00534 ]
	SubspaceRotationAdjust: set factor to 0.0397
ElecMinimize: Iter:  34  G: -1058.921136735621303  |grad|_K:  1.631e-07  alpha:  5.861e-01  linmin: -2.237e-07  t[s]:    174.31
	FillingsUpdate:  mu: -0.087588247  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00687  Tot: +0.00581 ]
	SubspaceRotationAdjust: set factor to 0.0391
ElecMinimize: Iter:  35  G: -1058.921141673111151  |grad|_K:  1.735e-07  alpha:  5.322e-01  linmin: -5.251e-06  t[s]:    176.38
	FillingsUpdate:  mu: -0.087083488  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00741  Tot: +0.00634 ]
	SubspaceRotationAdjust: set factor to 0.0331
ElecMinimize: Iter:  36  G: -1058.921145870112923  |grad|_K:  1.627e-07  alpha:  3.986e-01  linmin:  1.295e-05  t[s]:    178.41
	FillingsUpdate:  mu: -0.087313645  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00812  Tot: +0.00704 ]
	SubspaceRotationAdjust: set factor to 0.0349
ElecMinimize: Iter:  37  G: -1058.921150182576639  |grad|_K:  1.296e-07  alpha:  4.674e-01  linmin: -1.081e-05  t[s]:    180.46
	FillingsUpdate:  mu: -0.087424070  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00884  Tot: +0.00775 ]
	SubspaceRotationAdjust: set factor to 0.0369
ElecMinimize: Iter:  38  G: -1058.921153505075608  |grad|_K:  1.194e-07  alpha:  5.664e-01  linmin: -7.275e-06  t[s]:    182.53
	FillingsUpdate:  mu: -0.087084835  nElectrons: 325.000000  magneticMoment: [ Abs: 0.00951  Tot: +0.00839 ]
	SubspaceRotationAdjust: set factor to 0.0319
ElecMinimize: Iter:  39  G: -1058.921155743858662  |grad|_K:  1.170e-07  alpha:  4.493e-01  linmin:  1.456e-05  t[s]:    184.65
	FillingsUpdate:  mu: -0.087367159  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01020  Tot: +0.00908 ]
	SubspaceRotationAdjust: set factor to 0.0284
ElecMinimize: Iter:  40  G: -1058.921157569463958  |grad|_K:  8.583e-08  alpha:  3.827e-01  linmin: -4.815e-06  t[s]:    186.67
	FillingsUpdate:  mu: -0.087353241  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01094  Tot: +0.00979 ]
	SubspaceRotationAdjust: set factor to 0.0317
ElecMinimize: Iter:  41  G: -1058.921158928452996  |grad|_K:  7.084e-08  alpha:  5.285e-01  linmin:  3.145e-06  t[s]:    188.73
	FillingsUpdate:  mu: -0.087194446  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01156  Tot: +0.01039 ]
	SubspaceRotationAdjust: set factor to 0.0303
ElecMinimize: Iter:  42  G: -1058.921159751069354  |grad|_K:  6.211e-08  alpha:  4.697e-01  linmin:  9.207e-06  t[s]:    190.75
	FillingsUpdate:  mu: -0.087339396  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01221  Tot: +0.01102 ]
	SubspaceRotationAdjust: set factor to 0.0272
ElecMinimize: Iter:  43  G: -1058.921160340225924  |grad|_K:  5.278e-08  alpha:  4.379e-01  linmin: -2.408e-06  t[s]:    192.85
	FillingsUpdate:  mu: -0.087271991  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01293  Tot: +0.01172 ]
	SubspaceRotationAdjust: set factor to 0.0301
ElecMinimize: Iter:  44  G: -1058.921160802538907  |grad|_K:  4.078e-08  alpha:  4.755e-01  linmin:  7.201e-06  t[s]:    194.91
	FillingsUpdate:  mu: -0.087216101  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01365  Tot: +0.01242 ]
	SubspaceRotationAdjust: set factor to 0.0324
ElecMinimize: Iter:  45  G: -1058.921161112823256  |grad|_K:  3.588e-08  alpha:  5.348e-01  linmin: -5.281e-06  t[s]:    196.99
	FillingsUpdate:  mu: -0.087314636  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01437  Tot: +0.01311 ]
	SubspaceRotationAdjust: set factor to 0.0306
ElecMinimize: Iter:  46  G: -1058.921161321312411  |grad|_K:  3.434e-08  alpha:  4.639e-01  linmin: -3.518e-07  t[s]:    199.06
	FillingsUpdate:  mu: -0.087249331  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01536  Tot: +0.01407 ]
	SubspaceRotationAdjust: set factor to 0.032
ElecMinimize: Iter:  47  G: -1058.921161524438276  |grad|_K:  2.972e-08  alpha:  4.936e-01  linmin:  7.363e-06  t[s]:    201.13
	FillingsUpdate:  mu: -0.087247848  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01668  Tot: +0.01535 ]
	SubspaceRotationAdjust: set factor to 0.0366
ElecMinimize: Iter:  48  G: -1058.921161718944177  |grad|_K:  2.959e-08  alpha:  6.313e-01  linmin:  1.377e-06  t[s]:    203.20
	FillingsUpdate:  mu: -0.087309626  nElectrons: 325.000000  magneticMoment: [ Abs: 0.01831  Tot: +0.01693 ]
	SubspaceRotationAdjust: set factor to 0.0377
ElecMinimize: Iter:  49  G: -1058.921161901095047  |grad|_K:  3.289e-08  alpha:  5.964e-01  linmin:  1.492e-06  t[s]:    205.31
	FillingsUpdate:  mu: -0.087204280  nElectrons: 325.000000  magneticMoment: [ Abs: 0.02034  Tot: +0.01890 ]
	SubspaceRotationAdjust: set factor to 0.0349
ElecMinimize: Iter:  50  G: -1058.921162081653847  |grad|_K:  3.625e-08  alpha:  4.781e-01  linmin:  5.080e-06  t[s]:    207.33
	FillingsUpdate:  mu: -0.087272964  nElectrons: 325.000000  magneticMoment: [ Abs: 0.02421  Tot: +0.02265 ]
	SubspaceRotationAdjust: set factor to 0.0362
ElecMinimize: Iter:  51  G: -1058.921162372239905  |grad|_K:  4.153e-08  alpha:  6.339e-01  linmin: -1.257e-05  t[s]:    209.40
	FillingsUpdate:  mu: -0.087266910  nElectrons: 325.000000  magneticMoment: [ Abs: 0.03189  Tot: +0.03008 ]
	SubspaceRotationAdjust: set factor to 0.0396
ElecMinimize: Iter:  52  G: -1058.921162880751808  |grad|_K:  5.578e-08  alpha:  8.437e-01  linmin:  3.115e-06  t[s]:    211.44
	FillingsUpdate:  mu: -0.087094511  nElectrons: 325.000000  magneticMoment: [ Abs: 0.05226  Tot: +0.04972 ]
	SubspaceRotationAdjust: set factor to 0.0409
ElecMinimize: Iter:  53  G: -1058.921164104674290  |grad|_K:  1.109e-07  alpha:  1.138e+00  linmin:  8.533e-05  t[s]:    213.53
	FillingsUpdate:  mu: -0.087459008  nElectrons: 325.000000  magneticMoment: [ Abs: 0.13928  Tot: +0.13314 ]
	SubspaceRotationAdjust: set factor to 0.0417
ElecMinimize: Iter:  54  G: -1058.921169143443421  |grad|_K:  2.810e-07  alpha:  1.204e+00  linmin: -1.016e-05  t[s]:    215.59
	FillingsUpdate:  mu: -0.087470946  nElectrons: 325.000000  magneticMoment: [ Abs: 0.15378  Tot: +0.14706 ]
	SubspaceRotationAdjust: set factor to 0.0479
ElecMinimize: Iter:  55  G: -1058.921170952838338  |grad|_K:  3.012e-07  alpha:  3.159e-02  linmin: -1.297e-03  t[s]:    217.65
ElecMinimize: 	Wrong curvature in test step, increasing alphaT to 9.475977e-02.
	FillingsUpdate:  mu: -0.087397244  nElectrons: 325.000000  magneticMoment: [ Abs: 0.17063  Tot: +0.16315 ]
	SubspaceRotationAdjust: set factor to 0.0553
ElecMinimize: Iter:  56  G: -1058.921175253557749  |grad|_K:  3.113e-07  alpha: -1.517e+01  linmin: -2.455e-03  t[s]:    219.55
	FillingsUpdate:  mu: -0.087136401  nElectrons: 325.000000  magneticMoment: [ Abs: 0.20851  Tot: +0.19932 ]
	SubspaceRotationAdjust: set factor to 0.0664
ElecMinimize: Iter:  57  G: -1058.921185293065946  |grad|_K:  3.466e-07  alpha:  6.641e-02  linmin: -3.913e-03  t[s]:    221.63
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01.
	FillingsUpdate:  mu: -0.085878551  nElectrons: 325.000000  magneticMoment: [ Abs: 0.36283  Tot: +0.34540 ]
	SubspaceRotationAdjust: set factor to 0.0406
ElecMinimize: Iter:  58  G: -1058.921219394243280  |grad|_K:  1.184e-06  alpha:  2.274e-01  linmin:  1.484e-03  t[s]:    224.25
ElecMinimize: 	Bad step direction: g.d > 0.
ElecMinimize: 	Undoing step.
ElecMinimize: 	Step failed: resetting search direction.
	FillingsUpdate:  mu: -0.085878551  nElectrons: 325.000000  magneticMoment: [ Abs: 0.36283  Tot: +0.34540 ]
	SubspaceRotationAdjust: set factor to 0.0277
ElecMinimize: Iter:  59  G: -1058.921219394243735  |grad|_K:  9.773e-07  alpha:  0.000e+00
	FillingsUpdate:  mu: -0.088031323  nElectrons: 325.000000  magneticMoment: [ Abs: 0.36392  Tot: +0.34632 ]
	SubspaceRotationAdjust: set factor to 0.018
ElecMinimize: Iter:  60  G: -1058.921270065711042  |grad|_K:  3.929e-07  alpha:  1.528e-01  linmin: -2.703e-05  t[s]:    227.80
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01.
	FillingsUpdate:  mu: -0.087602885  nElectrons: 325.000000  magneticMoment: [ Abs: 0.37483  Tot: +0.35663 ]
	SubspaceRotationAdjust: set factor to 0.0226
ElecMinimize: Iter:  61  G: -1058.921319109788783  |grad|_K:  4.616e-07  alpha:  9.104e-01  linmin:  2.290e-06  t[s]:    230.42
	FillingsUpdate:  mu: -0.086590283  nElectrons: 325.000000  magneticMoment: [ Abs: 0.39049  Tot: +0.37129 ]
	SubspaceRotationAdjust: set factor to 0.0253
ElecMinimize: Iter:  62  G: -1058.921367615614827  |grad|_K:  4.284e-07  alpha:  6.520e-01  linmin:  1.641e-05  t[s]:    232.44
	FillingsUpdate:  mu: -0.087615618  nElectrons: 325.000000  magneticMoment: [ Abs: 0.41007  Tot: +0.38942 ]
	SubspaceRotationAdjust: set factor to 0.0253
ElecMinimize: Iter:  63  G: -1058.921411292928497  |grad|_K:  5.004e-07  alpha:  6.819e-01  linmin: -7.843e-05  t[s]:    234.54
	FillingsUpdate:  mu: -0.087020497  nElectrons: 325.000000  magneticMoment: [ Abs: 0.45177  Tot: +0.42831 ]
	SubspaceRotationAdjust: set factor to 0.024
ElecMinimize: Iter:  64  G: -1058.921484132644991  |grad|_K:  6.084e-07  alpha:  8.328e-01  linmin:  1.276e-04  t[s]:    236.58
	FillingsUpdate:  mu: -0.087755463  nElectrons: 325.000000  magneticMoment: [ Abs: 0.51697  Tot: +0.48868 ]
	SubspaceRotationAdjust: set factor to 0.0267
ElecMinimize: Iter:  65  G: -1058.921589967373166  |grad|_K:  6.270e-07  alpha:  8.249e-01  linmin:  1.279e-05  t[s]:    238.65
	FillingsUpdate:  mu: -0.088150716  nElectrons: 325.000000  magneticMoment: [ Abs: 0.58959  Tot: +0.55542 ]
	SubspaceRotationAdjust: set factor to 0.0273
ElecMinimize: Iter:  66  G: -1058.921703607528571  |grad|_K:  6.754e-07  alpha:  8.291e-01  linmin:  4.478e-05  t[s]:    240.68
	FillingsUpdate:  mu: -0.086879357  nElectrons: 325.000000  magneticMoment: [ Abs: 0.65495  Tot: +0.61538 ]
	SubspaceRotationAdjust: set factor to 0.0243
ElecMinimize: Iter:  67  G: -1058.921798979706409  |grad|_K:  6.933e-07  alpha:  6.064e-01  linmin: -4.874e-05  t[s]:    242.82
	FillingsUpdate:  mu: -0.088624674  nElectrons: 325.000000  magneticMoment: [ Abs: 0.72431  Tot: +0.67809 ]
	SubspaceRotationAdjust: set factor to 0.0223
ElecMinimize: Iter:  68  G: -1058.921900502864673  |grad|_K:  6.732e-07  alpha:  6.032e-01  linmin:  1.773e-04  t[s]:    244.85
	FillingsUpdate:  mu: -0.088728366  nElectrons: 325.000000  magneticMoment: [ Abs: 0.80921  Tot: +0.75404 ]
	SubspaceRotationAdjust: set factor to 0.0261
ElecMinimize: Iter:  69  G: -1058.922020554288338  |grad|_K:  6.777e-07  alpha:  7.670e-01  linmin: -1.084e-04  t[s]:    246.93
	FillingsUpdate:  mu: -0.087524842  nElectrons: 325.000000  magneticMoment: [ Abs: 0.89727  Tot: +0.83137 ]
	SubspaceRotationAdjust: set factor to 0.0273
ElecMinimize: Iter:  70  G: -1058.922148440226010  |grad|_K:  7.308e-07  alpha:  7.900e-01  linmin: -2.459e-04  t[s]:    249.03
	FillingsUpdate:  mu: -0.088434211  nElectrons: 325.000000  magneticMoment: [ Abs: 0.97831  Tot: +0.90041 ]
	SubspaceRotationAdjust: set factor to 0.0256
ElecMinimize: Iter:  71  G: -1058.922268873064013  |grad|_K:  7.876e-07  alpha:  6.293e-01  linmin:  1.211e-04  t[s]:    251.07
	FillingsUpdate:  mu: -0.088680606  nElectrons: 325.000000  magneticMoment: [ Abs: 1.07798  Tot: +0.98342 ]
	SubspaceRotationAdjust: set factor to 0.0275
ElecMinimize: Iter:  72  G: -1058.922411638324547  |grad|_K:  7.414e-07  alpha:  6.650e-01  linmin: -1.134e-04  t[s]:    253.17
	FillingsUpdate:  mu: -0.088270678  nElectrons: 325.000000  magneticMoment: [ Abs: 1.17359  Tot: +1.05944 ]
	SubspaceRotationAdjust: set factor to 0.0322
ElecMinimize: Iter:  73  G: -1058.922551011693713  |grad|_K:  7.963e-07  alpha:  7.205e-01  linmin:  7.606e-05  t[s]:    255.24
	FillingsUpdate:  mu: -0.088796011  nElectrons: 325.000000  magneticMoment: [ Abs: 1.28013  Tot: +1.13837 ]
	SubspaceRotationAdjust: set factor to 0.0343
ElecMinimize: Iter:  74  G: -1058.922703415594015  |grad|_K:  7.909e-07  alpha:  6.951e-01  linmin: -4.797e-04  t[s]:    257.29
	FillingsUpdate:  mu: -0.087247089  nElectrons: 325.000000  magneticMoment: [ Abs: 1.36929  Tot: +1.20062 ]
	SubspaceRotationAdjust: set factor to 0.033
ElecMinimize: Iter:  75  G: -1058.922835999132985  |grad|_K:  9.445e-07  alpha:  5.698e-01  linmin:  4.752e-04  t[s]:    259.32
	FillingsUpdate:  mu: -0.088216027  nElectrons: 325.000000  magneticMoment: [ Abs: 1.49791  Tot: +1.28054 ]
	SubspaceRotationAdjust: set factor to 0.0423
ElecMinimize: Iter:  76  G: -1058.923010647675255  |grad|_K:  9.405e-07  alpha:  5.813e-01  linmin: -3.682e-04  t[s]:    261.37
	FillingsUpdate:  mu: -0.087419930  nElectrons: 325.000000  magneticMoment: [ Abs: 1.61179  Tot: +1.34525 ]
	SubspaceRotationAdjust: set factor to 0.0412
ElecMinimize: Iter:  77  G: -1058.923179338777572  |grad|_K:  1.153e-06  alpha:  5.250e-01  linmin:  2.936e-04  t[s]:    263.39
	FillingsUpdate:  mu: -0.088652691  nElectrons: 325.000000  magneticMoment: [ Abs: 1.74796  Tot: +1.42565 ]
	SubspaceRotationAdjust: set factor to 0.0482
ElecMinimize: Iter:  78  G: -1058.923359828352204  |grad|_K:  1.023e-06  alpha:  4.091e-01  linmin: -2.479e-04  t[s]:    265.49
	FillingsUpdate:  mu: -0.087515694  nElectrons: 325.000000  magneticMoment: [ Abs: 1.89608  Tot: +1.51356 ]
	SubspaceRotationAdjust: set factor to 0.0513
ElecMinimize: Iter:  79  G: -1058.923563893240726  |grad|_K:  1.014e-06  alpha:  5.378e-01  linmin: -6.567e-04  t[s]:    267.54
	FillingsUpdate:  mu: -0.087629954  nElectrons: 325.000000  magneticMoment: [ Abs: 2.00144  Tot: +1.57091 ]
	SubspaceRotationAdjust: set factor to 0.0448
ElecMinimize: Iter:  80  G: -1058.923703148265986  |grad|_K:  1.121e-06  alpha:  3.696e-01  linmin:  9.702e-05  t[s]:    269.61
	FillingsUpdate:  mu: -0.088702013  nElectrons: 325.000000  magneticMoment: [ Abs: 2.13866  Tot: +1.64103 ]
	SubspaceRotationAdjust: set factor to 0.0475
ElecMinimize: Iter:  81  G: -1058.923873998659019  |grad|_K:  9.290e-07  alpha:  3.926e-01  linmin:  2.429e-04  t[s]:    271.64
	FillingsUpdate:  mu: -0.087248504  nElectrons: 325.000000  magneticMoment: [ Abs: 2.25908  Tot: +1.69086 ]
	SubspaceRotationAdjust: set factor to 0.0507
ElecMinimize: Iter:  82  G: -1058.924022124135718  |grad|_K:  1.019e-06  alpha:  5.064e-01  linmin:  7.897e-04  t[s]:    273.70
	FillingsUpdate:  mu: -0.088074846  nElectrons: 325.000000  magneticMoment: [ Abs: 2.34616  Tot: +1.71770 ]
	SubspaceRotationAdjust: set factor to 0.0501
ElecMinimize: Iter:  83  G: -1058.924123538987033  |grad|_K:  8.760e-07  alpha:  3.078e-01  linmin:  1.783e-04  t[s]:    275.78
	FillingsUpdate:  mu: -0.088109857  nElectrons: 325.000000  magneticMoment: [ Abs: 2.46801  Tot: +1.74703 ]
	SubspaceRotationAdjust: set factor to 0.0606
ElecMinimize: Iter:  84  G: -1058.924275792896651  |grad|_K:  8.632e-07  alpha:  5.751e-01  linmin:  1.363e-04  t[s]:    277.85
	FillingsUpdate:  mu: -0.087194745  nElectrons: 325.000000  magneticMoment: [ Abs: 2.57932  Tot: +1.76591 ]
	SubspaceRotationAdjust: set factor to 0.0595
ElecMinimize: Iter:  85  G: -1058.924412618059932  |grad|_K:  1.032e-06  alpha:  5.287e-01  linmin:  2.379e-04  t[s]:    279.88
	FillingsUpdate:  mu: -0.087798211  nElectrons: 325.000000  magneticMoment: [ Abs: 2.67266  Tot: +1.77332 ]
	SubspaceRotationAdjust: set factor to 0.0553
ElecMinimize: Iter:  86  G: -1058.924521292847658  |grad|_K:  9.605e-07  alpha:  3.041e-01  linmin:  9.121e-05  t[s]:    281.96
	FillingsUpdate:  mu: -0.087514414  nElectrons: 325.000000  magneticMoment: [ Abs: 2.84163  Tot: +1.78067 ]
	SubspaceRotationAdjust: set factor to 0.0645
ElecMinimize: Iter:  87  G: -1058.924714108257831  |grad|_K:  9.855e-07  alpha:  6.086e-01  linmin:  2.096e-04  t[s]:    284.00
	FillingsUpdate:  mu: -0.086217642  nElectrons: 325.000000  magneticMoment: [ Abs: 3.03893  Tot: +1.78261 ]
	SubspaceRotationAdjust: set factor to 0.0716
ElecMinimize: Iter:  88  G: -1058.924929890864860  |grad|_K:  1.223e-06  alpha:  6.505e-01  linmin:  8.751e-05  t[s]:    286.06
	FillingsUpdate:  mu: -0.085633429  nElectrons: 325.000000  magneticMoment: [ Abs: 3.22114  Tot: +1.77846 ]
	SubspaceRotationAdjust: set factor to 0.0641
ElecMinimize: Iter:  89  G: -1058.925127335307479  |grad|_K:  1.496e-06  alpha:  3.821e-01  linmin:  9.471e-06  t[s]:    288.14
	FillingsUpdate:  mu: -0.086223782  nElectrons: 325.000000  magneticMoment: [ Abs: 3.46886  Tot: +1.77286 ]
	SubspaceRotationAdjust: set factor to 0.0594
ElecMinimize: Iter:  90  G: -1058.925392121551795  |grad|_K:  1.293e-06  alpha:  3.381e-01  linmin:  7.235e-05  t[s]:    290.22
	FillingsUpdate:  mu: -0.085815581  nElectrons: 325.000000  magneticMoment: [ Abs: 3.78538  Tot: +1.75588 ]
	SubspaceRotationAdjust: set factor to 0.0687
ElecMinimize: Iter:  91  G: -1058.925718164657610  |grad|_K:  1.352e-06  alpha:  5.717e-01  linmin:  1.589e-04  t[s]:    292.29
	FillingsUpdate:  mu: -0.084188089  nElectrons: 325.000000  magneticMoment: [ Abs: 4.13473  Tot: +1.73246 ]
	SubspaceRotationAdjust: set factor to 0.0781
ElecMinimize: Iter:  92  G: -1058.926074462775432  |grad|_K:  1.477e-06  alpha:  5.737e-01  linmin:  1.090e-04  t[s]:    294.36
	FillingsUpdate:  mu: -0.082803058  nElectrons: 325.000000  magneticMoment: [ Abs: 4.42538  Tot: +1.71310 ]
	SubspaceRotationAdjust: set factor to 0.078
ElecMinimize: Iter:  93  G: -1058.926378537217943  |grad|_K:  1.771e-06  alpha:  3.970e-01  linmin:  5.666e-06  t[s]:    296.42
	FillingsUpdate:  mu: -0.082700923  nElectrons: 325.000000  magneticMoment: [ Abs: 4.67177  Tot: +1.69446 ]
	SubspaceRotationAdjust: set factor to 0.0757
ElecMinimize: Iter:  94  G: -1058.926639337059214  |grad|_K:  1.644e-06  alpha:  2.400e-01  linmin:  4.135e-06  t[s]:    298.49
	FillingsUpdate:  mu: -0.082672232  nElectrons: 325.000000  magneticMoment: [ Abs: 5.01213  Tot: +1.66764 ]
	SubspaceRotationAdjust: set factor to 0.0846
ElecMinimize: Iter:  95  G: -1058.926996890779719  |grad|_K:  1.648e-06  alpha:  3.856e-01  linmin:  1.828e-04  t[s]:    300.51
	FillingsUpdate:  mu: -0.081723266  nElectrons: 325.000000  magneticMoment: [ Abs: 5.34954  Tot: +1.63475 ]
	SubspaceRotationAdjust: set factor to 0.102
ElecMinimize: Iter:  96  G: -1058.927359880013682  |grad|_K:  1.636e-06  alpha:  3.976e-01  linmin:  6.109e-06  t[s]:    302.59
	FillingsUpdate:  mu: -0.080036034  nElectrons: 325.000000  magneticMoment: [ Abs: 5.63709  Tot: +1.60299 ]
	SubspaceRotationAdjust: set factor to 0.0995
ElecMinimize: Iter:  97  G: -1058.927694355586254  |grad|_K:  1.861e-06  alpha:  3.565e-01  linmin:  9.520e-05  t[s]:    304.62
	FillingsUpdate:  mu: -0.078901643  nElectrons: 325.000000  magneticMoment: [ Abs: 5.82435  Tot: +1.58003 ]
	SubspaceRotationAdjust: set factor to 0.0917
ElecMinimize: Iter:  98  G: -1058.927924245694157  |grad|_K:  1.982e-06  alpha:  1.946e-01  linmin:  1.199e-05  t[s]:    306.73
	FillingsUpdate:  mu: -0.079586137  nElectrons: 325.000000  magneticMoment: [ Abs: 6.05038  Tot: +1.55334 ]
	SubspaceRotationAdjust: set factor to 0.0977
ElecMinimize: Iter:  99  G: -1058.928213259987160  |grad|_K:  1.659e-06  alpha:  2.118e-01  linmin:  9.604e-05  t[s]:    308.76
	FillingsUpdate:  mu: -0.079612201  nElectrons: 325.000000  magneticMoment: [ Abs: 6.24143  Tot: +1.52785 ]
	SubspaceRotationAdjust: set factor to 0.118
ElecMinimize: Iter: 100  G: -1058.928482659418250  |grad|_K:  1.511e-06  alpha:  2.846e-01  linmin: -5.350e-05  t[s]:    310.81
ElecMinimize: None of the convergence criteria satisfied after 100 iterations.
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 1.184e-03
Vacuum energy after initial minimize, F = -1058.928482659418250

Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell:	Completed after 31 iterations at t[s]:    338.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.000000  magneticMoment: [ Abs: 6.09232  Tot: +1.45163 ]
ElecMinimize: Iter:   0  G: -1058.886535965587882  |grad|_K:  3.178e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell:	Completed after 37 iterations at t[s]:    340.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell:	Completed after 34 iterations at t[s]:    340.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.171350  magneticMoment: [ Abs: 5.91582  Tot: +1.56093 ]
	SubspaceRotationAdjust: set factor to 0.0488
ElecMinimize: Iter:   1  G: -1058.941946304823432  |grad|_K:  7.296e-06  alpha:  1.899e-01  linmin:  3.196e-02  t[s]:    341.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell:	Completed after 26 iterations at t[s]:    342.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell:	Completed after 23 iterations at t[s]:    343.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.300391  magneticMoment: [ Abs: 5.92764  Tot: +1.62516 ]
	SubspaceRotationAdjust: set factor to 0.0247
ElecMinimize: Iter:   2  G: -1058.945784322822419  |grad|_K:  3.804e-06  alpha:  2.392e-01  linmin:  2.053e-03  t[s]:    344.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell:	Completed after 21 iterations at t[s]:    344.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell:	Completed after 24 iterations at t[s]:    345.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.308453  magneticMoment: [ Abs: 5.91265  Tot: +1.64177 ]
	SubspaceRotationAdjust: set factor to 0.0305
ElecMinimize: Iter:   3  G: -1058.948804048427291  |grad|_K:  2.878e-06  alpha:  6.176e-01  linmin:  1.982e-03  t[s]:    346.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell:	Completed after 24 iterations at t[s]:    346.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell:	Completed after 16 iterations at t[s]:    347.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.336031  magneticMoment: [ Abs: 5.89067  Tot: +1.63672 ]
	SubspaceRotationAdjust: set factor to 0.0335
ElecMinimize: Iter:   4  G: -1058.951183633209212  |grad|_K:  2.667e-06  alpha:  8.353e-01  linmin: -6.262e-04  t[s]:    348.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell:	Completed after 21 iterations at t[s]:    349.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell:	Completed after 18 iterations at t[s]:    349.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.454043  magneticMoment: [ Abs: 5.88759  Tot: +1.63735 ]
	SubspaceRotationAdjust: set factor to 0.0339
ElecMinimize: Iter:   5  G: -1058.953017296308872  |grad|_K:  2.350e-06  alpha:  7.283e-01  linmin:  1.514e-03  t[s]:    350.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell:	Completed after 22 iterations at t[s]:    351.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell:	Completed after 14 iterations at t[s]:    351.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.548745  magneticMoment: [ Abs: 5.89073  Tot: +1.63170 ]
	SubspaceRotationAdjust: set factor to 0.0425
ElecMinimize: Iter:   6  G: -1058.954286851370398  |grad|_K:  1.763e-06  alpha:  6.727e-01  linmin:  1.319e-04  t[s]:    352.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell:	Completed after 22 iterations at t[s]:    353.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell:	Completed after 7 iterations at t[s]:    353.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.584199  magneticMoment: [ Abs: 5.88429  Tot: +1.62807 ]
	SubspaceRotationAdjust: set factor to 0.0439
ElecMinimize: Iter:   7  G: -1058.954978094094258  |grad|_K:  1.707e-06  alpha:  6.386e-01  linmin: -2.445e-04  t[s]:    354.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell:	Completed after 26 iterations at t[s]:    355.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell:	Completed after 14 iterations at t[s]:    356.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.656208  magneticMoment: [ Abs: 5.87381  Tot: +1.63478 ]
	SubspaceRotationAdjust: set factor to 0.0458
ElecMinimize: Iter:   8  G: -1058.955576823361753  |grad|_K:  1.552e-06  alpha:  5.860e-01  linmin:  4.892e-04  t[s]:    357.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell:	Completed after 18 iterations at t[s]:    357.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell:	Completed after 11 iterations at t[s]:    358.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.713809  magneticMoment: [ Abs: 5.83533  Tot: +1.64128 ]
	SubspaceRotationAdjust: set factor to 0.0551
ElecMinimize: Iter:   9  G: -1058.956369767151955  |grad|_K:  1.681e-06  alpha:  9.486e-01  linmin: -3.298e-04  t[s]:    359.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell:	Completed after 26 iterations at t[s]:    359.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell:	Completed after 16 iterations at t[s]:    360.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.760120  magneticMoment: [ Abs: 5.78013  Tot: +1.65388 ]
	SubspaceRotationAdjust: set factor to 0.0554
ElecMinimize: Iter:  10  G: -1058.957200658944885  |grad|_K:  2.092e-06  alpha:  8.386e-01  linmin: -3.807e-04  t[s]:    361.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell:	Completed after 30 iterations at t[s]:    362.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell:	Completed after 28 iterations at t[s]:    362.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.859454  magneticMoment: [ Abs: 5.73640  Tot: +1.67652 ]
	SubspaceRotationAdjust: set factor to 0.0441
ElecMinimize: Iter:  11  G: -1058.957885239456346  |grad|_K:  2.045e-06  alpha:  4.293e-01  linmin: -4.732e-04  t[s]:    363.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell:	Completed after 20 iterations at t[s]:    364.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell:	Completed after 22 iterations at t[s]:    364.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.963231  magneticMoment: [ Abs: 5.57941  Tot: +1.72197 ]
	SubspaceRotationAdjust: set factor to 0.0478
ElecMinimize: Iter:  12  G: -1058.959578673400301  |grad|_K:  2.852e-06  alpha:  1.090e+00  linmin: -1.079e-03  t[s]:    365.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell:	Completed after 34 iterations at t[s]:    366.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell:	Completed after 22 iterations at t[s]:    366.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.221754  magneticMoment: [ Abs: 5.22398  Tot: +1.77933 ]
	SubspaceRotationAdjust: set factor to 0.0496
ElecMinimize: Iter:  13  G: -1058.962834999104643  |grad|_K:  4.984e-06  alpha:  1.220e+00  linmin:  6.972e-03  t[s]:    367.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell:	Completed after 34 iterations at t[s]:    368.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell:	Completed after 32 iterations at t[s]:    369.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.245442  magneticMoment: [ Abs: 5.17555  Tot: +1.78083 ]
	SubspaceRotationAdjust: set factor to 0.0649
ElecMinimize: Iter:  14  G: -1058.962914105448363  |grad|_K:  5.106e-06  alpha:  5.327e-02  linmin: -3.825e-04  t[s]:    370.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell:	Completed after 21 iterations at t[s]:    370.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell:	Completed after 24 iterations at t[s]:    371.34
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.268120  magneticMoment: [ Abs: 5.00913  Tot: +1.77084 ]
	SubspaceRotationAdjust: set factor to 0.0832
ElecMinimize: Iter:  15  G: -1058.964317960613016  |grad|_K:  4.458e-06  alpha:  1.491e-01  linmin:  2.217e-05  t[s]:    372.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell:	Completed after 27 iterations at t[s]:    372.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell:	Completed after 14 iterations at t[s]:    373.58
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.249320  magneticMoment: [ Abs: 4.87385  Tot: +1.74847 ]
	SubspaceRotationAdjust: set factor to 0.101
ElecMinimize: Iter:  16  G: -1058.965281320450003  |grad|_K:  4.294e-06  alpha:  1.391e-01  linmin: -1.888e-05  t[s]:    374.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell:	Completed after 21 iterations at t[s]:    375.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell:	Completed after 4 iterations at t[s]:    375.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.226349  magneticMoment: [ Abs: 4.73585  Tot: +1.71719 ]
	SubspaceRotationAdjust: set factor to 0.108
ElecMinimize: Iter:  17  G: -1058.966152408508378  |grad|_K:  4.091e-06  alpha:  1.352e-01  linmin: -4.020e-05  t[s]:    376.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell:	Completed after 27 iterations at t[s]:    377.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell:	Completed after 15 iterations at t[s]:    377.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.209584  magneticMoment: [ Abs: 4.61649  Tot: +1.68435 ]
	SubspaceRotationAdjust: set factor to 0.14
ElecMinimize: Iter:  18  G: -1058.966827309490100  |grad|_K:  3.852e-06  alpha:  1.155e-01  linmin: -6.244e-05  t[s]:    378.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell:	Completed after 22 iterations at t[s]:    379.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell:	Completed after 15 iterations at t[s]:    380.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.155032  magneticMoment: [ Abs: 4.46525  Tot: +1.62834 ]
	SubspaceRotationAdjust: set factor to 0.164
ElecMinimize: Iter:  19  G: -1058.967595329021833  |grad|_K:  4.507e-06  alpha:  1.474e-01  linmin: -1.304e-04  t[s]:    380.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell:	Completed after 28 iterations at t[s]:    381.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell:	Completed after 19 iterations at t[s]:    382.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 326.050361  magneticMoment: [ Abs: 4.29517  Tot: +1.55011 ]
	SubspaceRotationAdjust: set factor to 0.209
ElecMinimize: Iter:  20  G: -1058.968388815348590  |grad|_K:  4.595e-06  alpha:  1.103e-01  linmin:  1.035e-04  t[s]:    383.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell:	Completed after 22 iterations at t[s]:    383.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell:	Completed after 11 iterations at t[s]:    384.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.948887  magneticMoment: [ Abs: 4.09819  Tot: +1.47094 ]
	SubspaceRotationAdjust: set factor to 0.229
ElecMinimize: Iter:  21  G: -1058.969340129472357  |grad|_K:  5.401e-06  alpha:  1.284e-01  linmin: -7.146e-04  t[s]:    385.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell:	Completed after 27 iterations at t[s]:    385.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell:	Completed after 18 iterations at t[s]:    386.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.910222  magneticMoment: [ Abs: 3.89163  Tot: +1.41426 ]
	SubspaceRotationAdjust: set factor to 0.282
ElecMinimize: Iter:  22  G: -1058.970497384401142  |grad|_K:  5.519e-06  alpha:  1.071e-01  linmin:  7.975e-05  t[s]:    387.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell:	Completed after 22 iterations at t[s]:    388.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell:	Completed after 7 iterations at t[s]:    388.64
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.843539  magneticMoment: [ Abs: 3.66585  Tot: +1.35410 ]
	SubspaceRotationAdjust: set factor to 0.358
ElecMinimize: Iter:  23  G: -1058.971672641777786  |grad|_K:  5.708e-06  alpha:  1.115e-01  linmin: -5.987e-05  t[s]:    389.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell:	Completed after 22 iterations at t[s]:    390.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell:	Completed after 11 iterations at t[s]:    390.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.754880  magneticMoment: [ Abs: 3.45923  Tot: +1.30411 ]
	SubspaceRotationAdjust: set factor to 0.383
ElecMinimize: Iter:  24  G: -1058.972752654749911  |grad|_K:  6.088e-06  alpha:  9.449e-02  linmin: -4.731e-05  t[s]:    391.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell:	Completed after 27 iterations at t[s]:    392.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell:	Completed after 18 iterations at t[s]:    392.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.732924  magneticMoment: [ Abs: 3.25378  Tot: +1.26623 ]
	SubspaceRotationAdjust: set factor to 0.409
ElecMinimize: Iter:  25  G: -1058.973829328368311  |grad|_K:  6.227e-06  alpha:  8.137e-02  linmin:  1.885e-04  t[s]:    393.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell:	Completed after 25 iterations at t[s]:    394.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell:	Completed after 4 iterations at t[s]:    395.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.673451  magneticMoment: [ Abs: 3.03521  Tot: +1.22540 ]
	SubspaceRotationAdjust: set factor to 0.54
ElecMinimize: Iter:  26  G: -1058.974874237125277  |grad|_K:  6.604e-06  alpha:  7.970e-02  linmin:  6.689e-05  t[s]:    396.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell:	Completed after 28 iterations at t[s]:    396.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell:	Completed after 17 iterations at t[s]:    397.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579221  magneticMoment: [ Abs: 2.85515  Tot: +1.18738 ]
	SubspaceRotationAdjust: set factor to 0.598
ElecMinimize: Iter:  27  G: -1058.975716792050662  |grad|_K:  6.549e-06  alpha:  5.590e-02  linmin: -1.613e-05  t[s]:    398.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell:	Completed after 21 iterations at t[s]:    398.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell:	Completed after 11 iterations at t[s]:    399.41
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.530892  magneticMoment: [ Abs: 2.67469  Tot: +1.14549 ]
	SubspaceRotationAdjust: set factor to 0.68
ElecMinimize: Iter:  28  G: -1058.976501837729529  |grad|_K:  5.508e-06  alpha:  5.229e-02  linmin:  9.108e-06  t[s]:    400.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell:	Completed after 21 iterations at t[s]:    400.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell:	Completed after 17 iterations at t[s]:    401.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.471388  magneticMoment: [ Abs: 2.48435  Tot: +1.10028 ]
	SubspaceRotationAdjust: set factor to 0.764
ElecMinimize: Iter:  29  G: -1058.977234720248816  |grad|_K:  6.175e-06  alpha:  6.920e-02  linmin: -3.165e-05  t[s]:    402.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell:	Completed after 27 iterations at t[s]:    403.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell:	Completed after 19 iterations at t[s]:    403.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.377169  magneticMoment: [ Abs: 2.30176  Tot: +1.05530 ]
	SubspaceRotationAdjust: set factor to 0.753
ElecMinimize: Iter:  30  G: -1058.977868888655394  |grad|_K:  6.516e-06  alpha:  4.914e-02  linmin: -5.431e-05  t[s]:    404.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell:	Completed after 25 iterations at t[s]:    405.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell:	Completed after 19 iterations at t[s]:    406.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.383655  magneticMoment: [ Abs: 2.14967  Tot: +1.01983 ]
	SubspaceRotationAdjust: set factor to 0.678
ElecMinimize: Iter:  31  G: -1058.978411661153132  |grad|_K:  6.218e-06  alpha:  3.522e-02  linmin:  6.474e-05  t[s]:    407.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell:	Completed after 19 iterations at t[s]:    407.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell:	Completed after 16 iterations at t[s]:    408.34
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.354603  magneticMoment: [ Abs: 1.95554  Tot: +0.96072 ]
	SubspaceRotationAdjust: set factor to 0.919
	SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell:	Completed after 0 iterations at t[s]:    409.67
ElecMinimize: 	State modified externally: resetting search direction.
ElecMinimize: Iter:  32  G: -1058.979070738006158  |grad|_K:  5.705e-06  alpha:  4.902e-02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell:	Completed after 18 iterations at t[s]:    411.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell:	Completed after 21 iterations at t[s]:    411.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.357059  magneticMoment: [ Abs: 1.95827  Tot: +0.93979 ]
	SubspaceRotationAdjust: set factor to 0.569
ElecMinimize: Iter:  33  G: -1058.980137908647976  |grad|_K:  8.916e-06  alpha:  9.464e-02  linmin:  3.087e-04  t[s]:    413.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell:	Completed after 31 iterations at t[s]:    413.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell:	Completed after 29 iterations at t[s]:    414.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.448465  magneticMoment: [ Abs: 1.93505  Tot: +0.91580 ]
	SubspaceRotationAdjust: set factor to 0.339
ElecMinimize: Iter:  34  G: -1058.981053340294466  |grad|_K:  9.134e-06  alpha:  3.056e-02  linmin: -1.650e-03  t[s]:    415.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell:	Completed after 23 iterations at t[s]:    415.89
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell:	Completed after 26 iterations at t[s]:    416.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell:	Completed after 21 iterations at t[s]:    417.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.484105  magneticMoment: [ Abs: 1.77202  Tot: +0.80192 ]
	SubspaceRotationAdjust: set factor to 0.276
ElecMinimize: Iter:  35  G: -1058.984753776180924  |grad|_K:  4.952e-06  alpha:  1.185e-01  linmin: -1.368e-04  t[s]:    418.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell:	Completed after 28 iterations at t[s]:    418.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell:	Completed after 27 iterations at t[s]:    419.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.424962  magneticMoment: [ Abs: 1.74747  Tot: +0.78442 ]
	SubspaceRotationAdjust: set factor to 0.212
ElecMinimize: Iter:  36  G: -1058.985229739541182  |grad|_K:  4.875e-06  alpha:  5.627e-02  linmin:  1.416e-04  t[s]:    420.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell:	Completed after 16 iterations at t[s]:    421.06
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell:	Completed after 18 iterations at t[s]:    421.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell:	Completed after 14 iterations at t[s]:    422.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.414849  magneticMoment: [ Abs: 1.65062  Tot: +0.71991 ]
	SubspaceRotationAdjust: set factor to 0.139
ElecMinimize: Iter:  37  G: -1058.986897441797282  |grad|_K:  4.010e-06  alpha:  2.024e-01  linmin: -1.288e-04  t[s]:    423.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell:	Completed after 29 iterations at t[s]:    423.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell:	Completed after 28 iterations at t[s]:    424.57
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.473850  magneticMoment: [ Abs: 1.61959  Tot: +0.70069 ]
	SubspaceRotationAdjust: set factor to 0.12
	SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell:	Completed after 0 iterations at t[s]:    425.91
ElecMinimize: 	State modified externally: resetting search direction.
ElecMinimize: Iter:  38  G: -1058.987295289987969  |grad|_K:  3.040e-06  alpha:  7.112e-02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell:	Completed after 22 iterations at t[s]:    427.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell:	Completed after 23 iterations at t[s]:    428.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.439978  magneticMoment: [ Abs: 1.60992  Tot: +0.69271 ]
	SubspaceRotationAdjust: set factor to 0.0768
ElecMinimize: Iter:  39  G: -1058.987821763144211  |grad|_K:  2.808e-06  alpha:  1.627e-01  linmin: -4.430e-04  t[s]:    429.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell:	Completed after 24 iterations at t[s]:    429.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell:	Completed after 21 iterations at t[s]:    430.41
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.517093  magneticMoment: [ Abs: 1.58882  Tot: +0.67854 ]
	SubspaceRotationAdjust: set factor to 0.0587
ElecMinimize: Iter:  40  G: -1058.988479908293357  |grad|_K:  1.459e-06  alpha:  2.365e-01  linmin: -1.042e-03  t[s]:    431.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell:	Completed after 14 iterations at t[s]:    432.06
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell:	Completed after 17 iterations at t[s]:    432.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell:	Completed after 7 iterations at t[s]:    433.27
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.558500  magneticMoment: [ Abs: 1.55856  Tot: +0.65485 ]
	SubspaceRotationAdjust: set factor to 0.0595
ElecMinimize: Iter:  41  G: -1058.989036515566568  |grad|_K:  1.357e-06  alpha:  7.399e-01  linmin:  4.361e-04  t[s]:    434.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell:	Completed after 25 iterations at t[s]:    434.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell:	Completed after 11 iterations at t[s]:    435.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.546492  magneticMoment: [ Abs: 1.51929  Tot: +0.63289 ]
	SubspaceRotationAdjust: set factor to 0.0524
ElecMinimize: Iter:  42  G: -1058.989467156297451  |grad|_K:  1.563e-06  alpha:  6.745e-01  linmin:  3.175e-04  t[s]:    436.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell:	Completed after 28 iterations at t[s]:    437.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell:	Completed after 26 iterations at t[s]:    437.85
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.581377  magneticMoment: [ Abs: 1.49631  Tot: +0.62063 ]
	SubspaceRotationAdjust: set factor to 0.0347
ElecMinimize: Iter:  43  G: -1058.989689529217003  |grad|_K:  9.260e-07  alpha:  2.616e-01  linmin: -7.112e-05  t[s]:    438.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell:	Completed after 16 iterations at t[s]:    439.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell:	Completed after 14 iterations at t[s]:    440.08
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.582988  magneticMoment: [ Abs: 1.47973  Tot: +0.60988 ]
	SubspaceRotationAdjust: set factor to 0.0422
ElecMinimize: Iter:  44  G: -1058.989812610081117  |grad|_K:  5.473e-07  alpha:  4.104e-01  linmin: -1.502e-04  t[s]:    441.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell:	Completed after 14 iterations at t[s]:    441.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell:	Completed after 9 iterations at t[s]:    442.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.583167  magneticMoment: [ Abs: 1.46874  Tot: +0.60070 ]
	SubspaceRotationAdjust: set factor to 0.0465
ElecMinimize: Iter:  45  G: -1058.989874839216100  |grad|_K:  4.962e-07  alpha:  5.948e-01  linmin:  9.568e-05  t[s]:    443.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell:	Completed after 19 iterations at t[s]:    443.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell:	Completed after 4 iterations at t[s]:    444.49
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595121  magneticMoment: [ Abs: 1.45671  Tot: +0.59030 ]
	SubspaceRotationAdjust: set factor to 0.0416
ElecMinimize: Iter:  46  G: -1058.989923015087243  |grad|_K:  5.521e-07  alpha:  5.611e-01  linmin:  5.390e-04  t[s]:    445.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell:	Completed after 19 iterations at t[s]:    446.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell:	Completed after 8 iterations at t[s]:    446.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.583947  magneticMoment: [ Abs: 1.43885  Tot: +0.57616 ]
	SubspaceRotationAdjust: set factor to 0.039
ElecMinimize: Iter:  47  G: -1058.989974220075283  |grad|_K:  4.673e-07  alpha:  4.877e-01  linmin: -1.262e-04  t[s]:    447.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell:	Completed after 11 iterations at t[s]:    448.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell:	Completed after 11 iterations at t[s]:    448.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.581909  magneticMoment: [ Abs: 1.41360  Tot: +0.55708 ]
	SubspaceRotationAdjust: set factor to 0.0455
ElecMinimize: Iter:  48  G: -1058.990030767136659  |grad|_K:  4.054e-07  alpha:  7.392e-01  linmin: -2.577e-05  t[s]:    450.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell:	Completed after 17 iterations at t[s]:    450.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell:	Completed after 4 iterations at t[s]:    451.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.585073  magneticMoment: [ Abs: 1.38650  Tot: +0.53671 ]
	SubspaceRotationAdjust: set factor to 0.0471
ElecMinimize: Iter:  49  G: -1058.990077734262968  |grad|_K:  4.229e-07  alpha:  8.184e-01  linmin: -7.714e-05  t[s]:    452.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell:	Completed after 23 iterations at t[s]:    452.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell:	Completed after 14 iterations at t[s]:    453.50
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.574517  magneticMoment: [ Abs: 1.36487  Tot: +0.52152 ]
	SubspaceRotationAdjust: set factor to 0.0382
ElecMinimize: Iter:  50  G: -1058.990107180237146  |grad|_K:  4.236e-07  alpha:  4.717e-01  linmin:  2.042e-04  t[s]:    454.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell:	Completed after 15 iterations at t[s]:    455.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell:	Completed after 12 iterations at t[s]:    455.74
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.581350  magneticMoment: [ Abs: 1.33093  Tot: +0.49830 ]
	SubspaceRotationAdjust: set factor to 0.0353
ElecMinimize: Iter:  51  G: -1058.990145375195425  |grad|_K:  4.064e-07  alpha:  6.169e-01  linmin:  2.759e-04  t[s]:    456.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell:	Completed after 13 iterations at t[s]:    457.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell:	Completed after 8 iterations at t[s]:    457.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.582444  magneticMoment: [ Abs: 1.28096  Tot: +0.46503 ]
	SubspaceRotationAdjust: set factor to 0.0383
ElecMinimize: Iter:  52  G: -1058.990193857901431  |grad|_K:  4.151e-07  alpha:  8.527e-01  linmin:  1.318e-05  t[s]:    459.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell:	Completed after 17 iterations at t[s]:    459.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell:	Completed after 6 iterations at t[s]:    460.24
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.585054  magneticMoment: [ Abs: 1.23388  Tot: +0.43327 ]
	SubspaceRotationAdjust: set factor to 0.0411
ElecMinimize: Iter:  53  G: -1058.990235671139544  |grad|_K:  3.917e-07  alpha:  6.981e-01  linmin: -6.344e-05  t[s]:    461.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell:	Completed after 19 iterations at t[s]:    461.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell:	Completed after 11 iterations at t[s]:    462.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.596722  magneticMoment: [ Abs: 1.19791  Tot: +0.40826 ]
	SubspaceRotationAdjust: set factor to 0.0363
ElecMinimize: Iter:  54  G: -1058.990265083956274  |grad|_K:  3.824e-07  alpha:  5.443e-01  linmin:  1.236e-04  t[s]:    463.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell:	Completed after 18 iterations at t[s]:    464.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell:	Completed after 4 iterations at t[s]:    464.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.593307  magneticMoment: [ Abs: 1.16356  Tot: +0.38541 ]
	SubspaceRotationAdjust: set factor to 0.0332
ElecMinimize: Iter:  55  G: -1058.990290066190028  |grad|_K:  3.304e-07  alpha:  4.944e-01  linmin: -2.639e-04  t[s]:    465.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell:	Completed after 10 iterations at t[s]:    466.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell:	Completed after 6 iterations at t[s]:    466.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.596571  magneticMoment: [ Abs: 1.12238  Tot: +0.35818 ]
	SubspaceRotationAdjust: set factor to 0.0357
ElecMinimize: Iter:  56  G: -1058.990317451651890  |grad|_K:  3.014e-07  alpha:  7.102e-01  linmin:  6.430e-05  t[s]:    468.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell:	Completed after 11 iterations at t[s]:    468.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell:	Completed after 2 iterations at t[s]:    469.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.601713  magneticMoment: [ Abs: 1.08615  Tot: +0.33447 ]
	SubspaceRotationAdjust: set factor to 0.0377
ElecMinimize: Iter:  57  G: -1058.990338797546656  |grad|_K:  2.867e-07  alpha:  6.750e-01  linmin:  2.625e-04  t[s]:    470.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell:	Completed after 17 iterations at t[s]:    470.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell:	Completed after 8 iterations at t[s]:    471.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.599586  magneticMoment: [ Abs: 1.05627  Tot: +0.31577 ]
	SubspaceRotationAdjust: set factor to 0.0346
ElecMinimize: Iter:  58  G: -1058.990354776300592  |grad|_K:  2.659e-07  alpha:  5.658e-01  linmin: -1.256e-04  t[s]:    472.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell:	Completed after 14 iterations at t[s]:    472.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell:	Completed after 0 iterations at t[s]:    473.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.606616  magneticMoment: [ Abs: 1.02745  Tot: +0.29744 ]
	SubspaceRotationAdjust: set factor to 0.0324
ElecMinimize: Iter:  59  G: -1058.990369043560577  |grad|_K:  2.318e-07  alpha:  5.751e-01  linmin: -6.154e-05  t[s]:    474.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell:	Completed after 10 iterations at t[s]:    475.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell:	Completed after 0 iterations at t[s]:    475.81
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607868  magneticMoment: [ Abs: 1.00049  Tot: +0.28135 ]
	SubspaceRotationAdjust: set factor to 0.0371
ElecMinimize: Iter:  60  G: -1058.990381205516314  |grad|_K:  2.042e-07  alpha:  6.455e-01  linmin: -4.557e-04  t[s]:    476.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell:	Completed after 13 iterations at t[s]:    477.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell:	Completed after 0 iterations at t[s]:    478.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607248  magneticMoment: [ Abs: 0.97793  Tot: +0.26847 ]
	SubspaceRotationAdjust: set factor to 0.0371
ElecMinimize: Iter:  61  G: -1058.990390538059273  |grad|_K:  2.034e-07  alpha:  6.307e-01  linmin: -3.994e-04  t[s]:    478.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell:	Completed after 15 iterations at t[s]:    479.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell:	Completed after 8 iterations at t[s]:    480.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.612968  magneticMoment: [ Abs: 0.95896  Tot: +0.25718 ]
	SubspaceRotationAdjust: set factor to 0.0314
ElecMinimize: Iter:  62  G: -1058.990397586717108  |grad|_K:  1.855e-07  alpha:  4.842e-01  linmin: -1.251e-06  t[s]:    481.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell:	Completed after 11 iterations at t[s]:    481.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell:	Completed after 3 iterations at t[s]:    482.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613440  magneticMoment: [ Abs: 0.93826  Tot: +0.24565 ]
	SubspaceRotationAdjust: set factor to 0.0358
ElecMinimize: Iter:  63  G: -1058.990404758362502  |grad|_K:  1.640e-07  alpha:  5.952e-01  linmin: -4.682e-04  t[s]:    483.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell:	Completed after 11 iterations at t[s]:    483.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell:	Completed after 0 iterations at t[s]:    484.41
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.612978  magneticMoment: [ Abs: 0.92120  Tot: +0.23642 ]
	SubspaceRotationAdjust: set factor to 0.0383
ElecMinimize: Iter:  64  G: -1058.990410320639967  |grad|_K:  1.687e-07  alpha:  5.841e-01  linmin: -3.490e-04  t[s]:    485.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell:	Completed after 12 iterations at t[s]:    485.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell:	Completed after 3 iterations at t[s]:    486.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.616553  magneticMoment: [ Abs: 0.90397  Tot: +0.22681 ]
	SubspaceRotationAdjust: set factor to 0.0348
ElecMinimize: Iter:  65  G: -1058.990415440057404  |grad|_K:  1.639e-07  alpha:  5.112e-01  linmin:  4.610e-04  t[s]:    487.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell:	Completed after 8 iterations at t[s]:    488.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell:	Completed after 0 iterations at t[s]:    488.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.615418  magneticMoment: [ Abs: 0.88465  Tot: +0.21682 ]
	SubspaceRotationAdjust: set factor to 0.0397
ElecMinimize: Iter:  66  G: -1058.990420737242630  |grad|_K:  1.602e-07  alpha:  5.723e-01  linmin: -5.825e-04  t[s]:    489.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell:	Completed after 11 iterations at t[s]:    490.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell:	Completed after 0 iterations at t[s]:    490.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613400  magneticMoment: [ Abs: 0.86554  Tot: +0.20727 ]
	SubspaceRotationAdjust: set factor to 0.0416
ElecMinimize: Iter:  67  G: -1058.990425811717841  |grad|_K:  1.746e-07  alpha:  5.555e-01  linmin: -5.434e-04  t[s]:    491.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell:	Completed after 13 iterations at t[s]:    492.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell:	Completed after 5 iterations at t[s]:    492.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.616361  magneticMoment: [ Abs: 0.84639  Tot: +0.19725 ]
	SubspaceRotationAdjust: set factor to 0.0364
ElecMinimize: Iter:  68  G: -1058.990430534153802  |grad|_K:  1.738e-07  alpha:  4.347e-01  linmin:  3.702e-04  t[s]:    493.85
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell:	Completed after 3 iterations at t[s]:    494.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell:	Completed after 0 iterations at t[s]:    495.02
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.615486  magneticMoment: [ Abs: 0.81884  Tot: +0.18373 ]
	SubspaceRotationAdjust: set factor to 0.0444
ElecMinimize: Iter:  69  G: -1058.990436773389774  |grad|_K:  1.767e-07  alpha:  5.999e-01  linmin: -1.805e-04  t[s]:    496.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell:	Completed after 14 iterations at t[s]:    496.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell:	Completed after 4 iterations at t[s]:    497.18
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611279  magneticMoment: [ Abs: 0.79395  Tot: +0.17216 ]
	SubspaceRotationAdjust: set factor to 0.0396
ElecMinimize: Iter:  70  G: -1058.990442232599889  |grad|_K:  2.046e-07  alpha:  5.009e-01  linmin: -9.018e-05  t[s]:    498.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell:	Completed after 11 iterations at t[s]:    498.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell:	Completed after 5 iterations at t[s]:    499.30
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.612998  magneticMoment: [ Abs: 0.76401  Tot: +0.15739 ]
	SubspaceRotationAdjust: set factor to 0.0386
ElecMinimize: Iter:  71  G: -1058.990448419480572  |grad|_K:  1.751e-07  alpha:  4.257e-01  linmin: -1.494e-04  t[s]:    500.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell:	Completed after 9 iterations at t[s]:    500.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell:	Completed after 3 iterations at t[s]:    501.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613485  magneticMoment: [ Abs: 0.73125  Tot: +0.14147 ]
	SubspaceRotationAdjust: set factor to 0.0429
ElecMinimize: Iter:  72  G: -1058.990455038005166  |grad|_K:  1.750e-07  alpha:  6.122e-01  linmin: -1.692e-04  t[s]:    502.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell:	Completed after 14 iterations at t[s]:    502.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell:	Completed after 4 iterations at t[s]:    503.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609144  magneticMoment: [ Abs: 0.70322  Tot: +0.12849 ]
	SubspaceRotationAdjust: set factor to 0.0362
ElecMinimize: Iter:  73  G: -1058.990460609751153  |grad|_K:  1.685e-07  alpha:  5.113e-01  linmin:  6.207e-04  t[s]:    504.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell:	Completed after 11 iterations at t[s]:    505.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell:	Completed after 0 iterations at t[s]:    505.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610156  magneticMoment: [ Abs: 0.67688  Tot: +0.11545 ]
	SubspaceRotationAdjust: set factor to 0.0363
ElecMinimize: Iter:  74  G: -1058.990465356593177  |grad|_K:  1.404e-07  alpha:  4.965e-01  linmin: -3.333e-04  t[s]:    506.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell:	Completed after 4 iterations at t[s]:    507.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell:	Completed after 0 iterations at t[s]:    507.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610424  magneticMoment: [ Abs: 0.65414  Tot: +0.10416 ]
	SubspaceRotationAdjust: set factor to 0.0405
ElecMinimize: Iter:  75  G: -1058.990469599692688  |grad|_K:  1.184e-07  alpha:  6.055e-01  linmin: -2.812e-04  t[s]:    508.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell:	Completed after 7 iterations at t[s]:    509.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell:	Completed after 0 iterations at t[s]:    509.91
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.608654  magneticMoment: [ Abs: 0.63450  Tot: +0.09461 ]
	SubspaceRotationAdjust: set factor to 0.0438
ElecMinimize: Iter:  76  G: -1058.990473178218281  |grad|_K:  1.025e-07  alpha:  7.210e-01  linmin: -4.306e-04  t[s]:    510.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell:	Completed after 5 iterations at t[s]:    511.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell:	Completed after 0 iterations at t[s]:    512.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607802  magneticMoment: [ Abs: 0.61935  Tot: +0.08720 ]
	SubspaceRotationAdjust: set factor to 0.0488
ElecMinimize: Iter:  77  G: -1058.990475852476948  |grad|_K:  9.977e-08  alpha:  7.169e-01  linmin: -3.746e-04  t[s]:    512.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell:	Completed after 11 iterations at t[s]:    513.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell:	Completed after 5 iterations at t[s]:    514.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609369  magneticMoment: [ Abs: 0.60854  Tot: +0.08160 ]
	SubspaceRotationAdjust: set factor to 0.0458
ElecMinimize: Iter:  78  G: -1058.990477691657361  |grad|_K:  1.037e-07  alpha:  5.158e-01  linmin:  8.839e-04  t[s]:    515.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell:	Completed after 8 iterations at t[s]:    515.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell:	Completed after 3 iterations at t[s]:    516.24
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607744  magneticMoment: [ Abs: 0.59805  Tot: +0.07668 ]
	SubspaceRotationAdjust: set factor to 0.0417
ElecMinimize: Iter:  79  G: -1058.990479302292442  |grad|_K:  9.098e-08  alpha:  4.523e-01  linmin: -2.020e-04  t[s]:    517.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell:	Completed after 3 iterations at t[s]:    517.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell:	Completed after 0 iterations at t[s]:    518.35
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.608543  magneticMoment: [ Abs: 0.58707  Tot: +0.07124 ]
	SubspaceRotationAdjust: set factor to 0.0503
ElecMinimize: Iter:  80  G: -1058.990481019706976  |grad|_K:  8.849e-08  alpha:  5.875e-01  linmin: -3.316e-04  t[s]:    519.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell:	Completed after 8 iterations at t[s]:    519.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell:	Completed after 3 iterations at t[s]:    520.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610413  magneticMoment: [ Abs: 0.57882  Tot: +0.06704 ]
	SubspaceRotationAdjust: set factor to 0.0468
ElecMinimize: Iter:  81  G: -1058.990482208425419  |grad|_K:  1.011e-07  alpha:  4.492e-01  linmin: -3.640e-04  t[s]:    521.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell:	Completed after 9 iterations at t[s]:    522.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell:	Completed after 4 iterations at t[s]:    522.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609288  magneticMoment: [ Abs: 0.57070  Tot: +0.06345 ]
	SubspaceRotationAdjust: set factor to 0.0449
ElecMinimize: Iter:  82  G: -1058.990483400604489  |grad|_K:  8.358e-08  alpha:  3.361e-01  linmin:  1.877e-04  t[s]:    523.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell:	Completed after 3 iterations at t[s]:    524.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell:	Completed after 3 iterations at t[s]:    524.76
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.608733  magneticMoment: [ Abs: 0.56059  Tot: +0.05904 ]
	SubspaceRotationAdjust: set factor to 0.0523
ElecMinimize: Iter:  83  G: -1058.990484809638929  |grad|_K:  8.543e-08  alpha:  5.908e-01  linmin:  2.756e-04  t[s]:    525.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell:	Completed after 9 iterations at t[s]:    526.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell:	Completed after 4 iterations at t[s]:    526.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610649  magneticMoment: [ Abs: 0.55244  Tot: +0.05520 ]
	SubspaceRotationAdjust: set factor to 0.0445
ElecMinimize: Iter:  84  G: -1058.990485915199997  |grad|_K:  8.350e-08  alpha:  4.411e-01  linmin:  6.000e-04  t[s]:    527.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell:	Completed after 4 iterations at t[s]:    528.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell:	Completed after 0 iterations at t[s]:    528.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610114  magneticMoment: [ Abs: 0.54322  Tot: +0.05139 ]
	SubspaceRotationAdjust: set factor to 0.0522
ElecMinimize: Iter:  85  G: -1058.990487130600286  |grad|_K:  7.343e-08  alpha:  5.142e-01  linmin: -3.847e-04  t[s]:    529.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell:	Completed after 9 iterations at t[s]:    530.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell:	Completed after 3 iterations at t[s]:    531.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609117  magneticMoment: [ Abs: 0.53763  Tot: +0.04925 ]
	SubspaceRotationAdjust: set factor to 0.0431
ElecMinimize: Iter:  86  G: -1058.990487841135746  |grad|_K:  8.871e-08  alpha:  3.960e-01  linmin: -7.669e-04  t[s]:    532.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell:	Completed after 8 iterations at t[s]:    532.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell:	Completed after 3 iterations at t[s]:    533.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610463  magneticMoment: [ Abs: 0.53135  Tot: +0.04650 ]
	SubspaceRotationAdjust: set factor to 0.0466
ElecMinimize: Iter:  87  G: -1058.990488674351354  |grad|_K:  6.654e-08  alpha:  2.963e-01  linmin:  3.112e-04  t[s]:    534.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell:	Completed after 4 iterations at t[s]:    534.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell:	Completed after 4 iterations at t[s]:    535.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611527  magneticMoment: [ Abs: 0.52545  Tot: +0.04400 ]
	SubspaceRotationAdjust: set factor to 0.0493
ElecMinimize: Iter:  88  G: -1058.990489384489592  |grad|_K:  7.224e-08  alpha:  4.878e-01  linmin:  1.030e-03  t[s]:    536.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell:	Completed after 8 iterations at t[s]:    536.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell:	Completed after 3 iterations at t[s]:    537.40
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610231  magneticMoment: [ Abs: 0.52036  Tot: +0.04223 ]
	SubspaceRotationAdjust: set factor to 0.0458
ElecMinimize: Iter:  89  G: -1058.990489996350107  |grad|_K:  6.224e-08  alpha:  3.585e-01  linmin:  4.748e-04  t[s]:    538.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell:	Completed after 2 iterations at t[s]:    538.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell:	Completed after 0 iterations at t[s]:    539.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609639  magneticMoment: [ Abs: 0.51569  Tot: +0.04056 ]
	SubspaceRotationAdjust: set factor to 0.0548
ElecMinimize: Iter:  90  G: -1058.990490577061337  |grad|_K:  5.165e-08  alpha:  4.375e-01  linmin: -5.877e-04  t[s]:    540.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell:	Completed after 4 iterations at t[s]:    541.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell:	Completed after 0 iterations at t[s]:    541.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609995  magneticMoment: [ Abs: 0.51162  Tot: +0.03898 ]
	SubspaceRotationAdjust: set factor to 0.0602
ElecMinimize: Iter:  91  G: -1058.990491109383129  |grad|_K:  4.474e-08  alpha:  5.425e-01  linmin: -2.053e-03  t[s]:    542.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell:	Completed after 3 iterations at t[s]:    543.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell:	Completed after 0 iterations at t[s]:    543.70
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610426  magneticMoment: [ Abs: 0.50879  Tot: +0.03780 ]
	SubspaceRotationAdjust: set factor to 0.0646
ElecMinimize: Iter:  92  G: -1058.990491474349255  |grad|_K:  5.245e-08  alpha:  4.819e-01  linmin: -6.550e-04  t[s]:    544.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell:	Completed after 8 iterations at t[s]:    545.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell:	Completed after 3 iterations at t[s]:    545.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609499  magneticMoment: [ Abs: 0.50624  Tot: +0.03692 ]
	SubspaceRotationAdjust: set factor to 0.0563
ElecMinimize: Iter:  93  G: -1058.990491786541725  |grad|_K:  4.892e-08  alpha:  3.098e-01  linmin:  1.009e-03  t[s]:    546.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell:	Completed after 0 iterations at t[s]:    547.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell:	Completed after 0 iterations at t[s]:    547.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609602  magneticMoment: [ Abs: 0.50331  Tot: +0.03569 ]
	SubspaceRotationAdjust: set factor to 0.0734
ElecMinimize: Iter:  94  G: -1058.990492095911122  |grad|_K:  4.752e-08  alpha:  3.912e-01  linmin: -2.485e-06  t[s]:    548.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell:	Completed after 9 iterations at t[s]:    549.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell:	Completed after 4 iterations at t[s]:    550.04
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610287  magneticMoment: [ Abs: 0.50163  Tot: +0.03487 ]
	SubspaceRotationAdjust: set factor to 0.0631
ElecMinimize: Iter:  95  G: -1058.990492240559433  |grad|_K:  5.522e-08  alpha:  2.295e-01  linmin:  2.857e-05  t[s]:    551.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell:	Completed after 0 iterations at t[s]:    551.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell:	Completed after 3 iterations at t[s]:    552.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609888  magneticMoment: [ Abs: 0.49843  Tot: +0.03349 ]
	SubspaceRotationAdjust: set factor to 0.0943
ElecMinimize: Iter:  96  G: -1058.990492544551216  |grad|_K:  4.595e-08  alpha:  3.293e-01  linmin:  1.730e-03  t[s]:    553.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell:	Completed after 8 iterations at t[s]:    553.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell:	Completed after 3 iterations at t[s]:    554.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609294  magneticMoment: [ Abs: 0.49722  Tot: +0.03299 ]
	SubspaceRotationAdjust: set factor to 0.0814
ElecMinimize: Iter:  97  G: -1058.990492640870116  |grad|_K:  5.608e-08  alpha:  1.807e-01  linmin:  8.872e-04  t[s]:    555.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell:	Completed after 0 iterations at t[s]:    555.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell:	Completed after 2 iterations at t[s]:    556.41
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609902  magneticMoment: [ Abs: 0.49376  Tot: +0.03109 ]
	SubspaceRotationAdjust: set factor to 0.123
ElecMinimize: Iter:  98  G: -1058.990492946762060  |grad|_K:  4.460e-08  alpha:  3.290e-01  linmin:  1.101e-03  t[s]:    557.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell:	Completed after 8 iterations at t[s]:    557.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell:	Completed after 4 iterations at t[s]:    558.52
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610621  magneticMoment: [ Abs: 0.49257  Tot: +0.03030 ]
	SubspaceRotationAdjust: set factor to 0.0993
ElecMinimize: Iter:  99  G: -1058.990493032453514  |grad|_K:  5.778e-08  alpha:  1.684e-01  linmin:  1.015e-03  t[s]:    559.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell:	Completed after 3 iterations at t[s]:    560.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell:	Completed after 0 iterations at t[s]:    560.59
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610434  magneticMoment: [ Abs: 0.49021  Tot: +0.02886 ]
	SubspaceRotationAdjust: set factor to 0.166
ElecMinimize: Iter: 100  G: -1058.990493255521415  |grad|_K:  4.193e-08  alpha:  2.019e-01  linmin: -1.095e-03  t[s]:    561.56
ElecMinimize: None of the convergence criteria satisfied after 100 iterations.
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 1.200e-04
Single-point solvation energy estimate, DeltaG = -0.062010596103164

Computing DFT-D3 correction:
# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985
# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885
# coordination-number N 0.927
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.20
EvdW_6 =   -0.120307
EvdW_8 =   -0.212388

# Ionic positions in cartesian coordinates:
ion C  15.516924000000003   8.971564000000003  29.481543000000002 1
ion C   6.488065000000001   0.181361000000000  23.691129000000000 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.342517000000004   8.971586000000002  29.211711000000012 1
ion C   0.313658000000000   0.181361000000000  23.421311000000003 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.436398000000002   3.620570000000000  29.211701000000005 1
ion C   9.568610000000000   5.532394000000000  23.960954000000005 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.261955000000000   3.620568000000000  28.941891999999999 1
ion C   3.394203000000001   5.532394000000000  23.691130000000005 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.174400000000000   0.000001000000000  30.996452000000009 1
ion Hf  12.551139000000001   7.256820000000001  26.543905000000002 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.000002000000000   0.000003000000000  30.726629000000006 1
ion Hf   6.376730000000000   7.256823000000001  26.274084000000002 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.254951999999999   5.351033000000001  31.266273000000005 1
ion Hf   9.470594000000002   1.905795000000000  26.274069000000008 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.429351000000002   5.351028000000001  31.536115000000006 1
ion Hf   3.296185000000000   1.905795000000000  26.004261000000003 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.254951999999999   5.351033000000001  35.914999000000009 1

# Forces in Cartesian coordinates:
force C  -0.000618119350584  -0.000355549669317   0.012232860886169 1
force C  -0.000069746582223   0.000157934262808  -0.000110926769601 1
force C   0.000352727494477   0.000204452606494  -0.004381987836349 0
force C   0.000172893463230   0.000099738844393  -0.004258042386698 0
force C  -0.001099120536262  -0.000605103541862   0.023612113609450 0
force C   0.000313351282455   0.009280009598958   0.003550903720212 1
force C   0.000068769076946   0.000040993219247  -0.000064369158868 1
force C   0.000100640469312   0.000226343440568  -0.004404676822968 0
force C   0.000181805465454  -0.000033021179452  -0.004144351536671 0
force C  -0.001004378643036  -0.000580598071818   0.023601798348915 0
force C   0.008170553302298  -0.004364965853151   0.003551939061255 1
force C  -0.000053032544882  -0.000034378559779  -0.000746436679529 1
force C   0.000245441260374  -0.000025952909777  -0.004405794628706 0
force C   0.000062274793440   0.000174500210454  -0.004144181289843 0
force C  -0.001027216908934  -0.000594176196882   0.023657659600086 0
force C  -0.009140167198299  -0.005281544111659   0.003675204096403 1
force C   0.000099482528122  -0.000142918900868  -0.000113747323025 1
force C   0.000199997507952   0.000115076518976  -0.004307926962999 0
force C   0.000286719193641   0.000166236063523  -0.004131570779707 0
force C  -0.001072707801202  -0.000650276888384   0.023612208577863 0
force Hf  -0.008677296134469   0.004750748091174   0.004927050771498 1
force Hf  -0.002267644116505  -0.001312386614925   0.005201654772560 1
force Hf   0.000549594512183   0.000317011184572  -0.004964349437576 0
force Hf  -0.000399040117213  -0.000182115365094   0.012324833906026 0
force Hf   0.001065319871590   0.000614364973468  -0.023591689039734 0
force Hf   0.007383514540239   0.004325284807882   0.006135310180636 1
force Hf   0.001814846832393  -0.001317873949962   0.005334470830157 1
force Hf   0.000599728663105  -0.000205347895411  -0.004024841419198 0
force Hf  -0.000328291200457  -0.000189112691695   0.012370864948703 0
force Hf   0.001313095320390   0.000610628328611  -0.023671528622169 0
force Hf   0.002633384710927   0.001382872352789   0.046021426731707 1
force Hf  -0.000229514082526   0.002235082180457   0.005323585997805 1
force Hf   0.000122857730585   0.000624962230305  -0.004022042702908 0
force Hf  -0.000360190900535  -0.000208585431334   0.012378803947802 0
force Hf   0.001183405580211   0.000832744543474  -0.023671018330077 0
force Hf  -0.000748548211815  -0.009897068242350   0.004719899542032 1
force Hf  -0.000141659611161  -0.000080490302061   0.004001770076493 1
force Hf   0.000971387168908   0.000563743722086  -0.004024339872197 0
force Hf  -0.000356667501053  -0.000254106458886   0.012323706047773 0
force Hf   0.001171659080614   0.000678614640634  -0.023388915760880 0
force N  -0.000629872938270  -0.000036854702241  -0.081218971533003 1

# Energy components:
   A_diel =       -0.5520817657706983
   Eewald =    38770.7949928904708941
       EH =    39738.1618029754172312
     Eloc =   -79577.9549065649043769
      Enl =     -270.1277374653776633
     EvdW =       -0.3326955674138712
      Exc =     -796.5618471953540620
 Exc_core =      594.6256479051780843
       KE =      421.1007285301809588
  MuShift =       -0.0084208898122683
-------------------------------------
     Etot =    -1120.8545171473820119
       TS =        0.0019585648597569
-------------------------------------
        F =    -1120.8564757122417177
      muN =      -61.8659824567202961
-------------------------------------
        G =    -1058.9904932555214145

IonicMinimize: Iter:   0  G: -1058.990493255521415  |grad|_K:  1.377e-02  t[s]:    579.03

#--- Lowdin population analysis ---
# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184
# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057
# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118
# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002
# oxidation-state N -1.094
# magnetic-moments N -0.027


Computing DFT-D3 correction:
# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985
# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885
# coordination-number N 0.973
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.16
EvdW_6 =   -0.120296
EvdW_8 =   -0.212353
Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell:	Completed after 29 iterations at t[s]:    581.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610434  magneticMoment: [ Abs: 0.49035  Tot: +0.02277 ]
ElecMinimize: Iter:   0  G: -1058.919194653596605  |grad|_K:  2.281e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell:	Completed after 31 iterations at t[s]:    582.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell:	Completed after 33 iterations at t[s]:    583.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.200275  magneticMoment: [ Abs: 0.49275  Tot: +0.09380 ]
	SubspaceRotationAdjust: set factor to 0.0938
ElecMinimize: Iter:   1  G: -1058.962174877629195  |grad|_K:  3.192e-05  alpha:  3.093e-01  linmin:  1.328e-02  t[s]:    584.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell:	Completed after 38 iterations at t[s]:    585.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell:	Completed after 35 iterations at t[s]:    585.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.543950  magneticMoment: [ Abs: 0.46630  Tot: +0.00561 ]
	SubspaceRotationAdjust: set factor to 0.0801
ElecMinimize: Iter:   2  G: -1058.990037584500442  |grad|_K:  9.218e-06  alpha:  8.127e-02  linmin: -1.144e-02  t[s]:    586.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell:	Completed after 28 iterations at t[s]:    587.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell:	Completed after 23 iterations at t[s]:    587.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.689379  magneticMoment: [ Abs: 0.46265  Tot: -0.02187 ]
	SubspaceRotationAdjust: set factor to 0.0503
ElecMinimize: Iter:   3  G: -1058.993086033927057  |grad|_K:  5.118e-06  alpha:  9.481e-02  linmin:  1.778e-03  t[s]:    588.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell:	Completed after 23 iterations at t[s]:    589.53
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell:	Completed after 26 iterations at t[s]:    590.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell:	Completed after 5 iterations at t[s]:    590.74
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.715607  magneticMoment: [ Abs: 0.46317  Tot: -0.01997 ]
	SubspaceRotationAdjust: set factor to 0.0341
ElecMinimize: Iter:   4  G: -1058.995625555351808  |grad|_K:  4.730e-06  alpha:  2.898e-01  linmin:  2.163e-05  t[s]:    591.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell:	Completed after 29 iterations at t[s]:    592.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell:	Completed after 26 iterations at t[s]:    593.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636460  magneticMoment: [ Abs: 0.46675  Tot: -0.00120 ]
	SubspaceRotationAdjust: set factor to 0.0574
ElecMinimize: Iter:   5  G: -1058.996995174066342  |grad|_K:  2.313e-06  alpha:  1.759e-01  linmin:  1.056e-04  t[s]:    594.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell:	Completed after 24 iterations at t[s]:    594.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell:	Completed after 23 iterations at t[s]:    595.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.591010  magneticMoment: [ Abs: 0.47034  Tot: +0.00967 ]
	SubspaceRotationAdjust: set factor to 0.0495
ElecMinimize: Iter:   6  G: -1058.997510802432089  |grad|_K:  2.151e-06  alpha:  2.765e-01  linmin: -2.483e-05  t[s]:    596.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell:	Completed after 21 iterations at t[s]:    596.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell:	Completed after 3 iterations at t[s]:    597.49
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609247  magneticMoment: [ Abs: 0.47340  Tot: +0.00875 ]
	SubspaceRotationAdjust: set factor to 0.083
ElecMinimize: Iter:   7  G: -1058.997947083234067  |grad|_K:  1.302e-06  alpha:  2.702e-01  linmin:  1.200e-04  t[s]:    598.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell:	Completed after 25 iterations at t[s]:    599.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell:	Completed after 14 iterations at t[s]:    599.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636445  magneticMoment: [ Abs: 0.47369  Tot: +0.00460 ]
	SubspaceRotationAdjust: set factor to 0.0597
ElecMinimize: Iter:   8  G: -1058.998141869586561  |grad|_K:  1.654e-06  alpha:  3.313e-01  linmin:  3.071e-04  t[s]:    600.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell:	Completed after 20 iterations at t[s]:    601.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell:	Completed after 3 iterations at t[s]:    601.97
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613359  magneticMoment: [ Abs: 0.47481  Tot: +0.00976 ]
	SubspaceRotationAdjust: set factor to 0.0825
ElecMinimize: Iter:   9  G: -1058.998444392064812  |grad|_K:  1.202e-06  alpha:  3.208e-01  linmin:  1.561e-05  t[s]:    603.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell:	Completed after 19 iterations at t[s]:    603.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell:	Completed after 18 iterations at t[s]:    604.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.582839  magneticMoment: [ Abs: 0.47712  Tot: +0.01669 ]
	SubspaceRotationAdjust: set factor to 0.0567
ElecMinimize: Iter:  10  G: -1058.998744994715253  |grad|_K:  1.879e-06  alpha:  6.005e-01  linmin:  9.331e-05  t[s]:    605.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell:	Completed after 28 iterations at t[s]:    605.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell:	Completed after 27 iterations at t[s]:    606.57
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610424  magneticMoment: [ Abs: 0.47856  Tot: +0.01288 ]
	SubspaceRotationAdjust: set factor to 0.0518
ElecMinimize: Iter:  11  G: -1058.999002903339488  |grad|_K:  1.194e-06  alpha:  2.087e-01  linmin: -8.064e-05  t[s]:    607.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell:	Completed after 16 iterations at t[s]:    608.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell:	Completed after 17 iterations at t[s]:    608.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625307  magneticMoment: [ Abs: 0.48131  Tot: +0.01144 ]
	SubspaceRotationAdjust: set factor to 0.0522
ElecMinimize: Iter:  12  G: -1058.999259207004116  |grad|_K:  1.300e-06  alpha:  5.108e-01  linmin:  8.694e-06  t[s]:    609.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell:	Completed after 26 iterations at t[s]:    610.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell:	Completed after 24 iterations at t[s]:    611.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.602368  magneticMoment: [ Abs: 0.48314  Tot: +0.01586 ]
	SubspaceRotationAdjust: set factor to 0.043
ElecMinimize: Iter:  13  G: -1058.999426277687689  |grad|_K:  1.087e-06  alpha:  2.839e-01  linmin: -7.935e-06  t[s]:    612.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell:	Completed after 14 iterations at t[s]:    612.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell:	Completed after 13 iterations at t[s]:    613.37
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.599237  magneticMoment: [ Abs: 0.48303  Tot: +0.01591 ]
	SubspaceRotationAdjust: set factor to 0.0551
ElecMinimize: Iter:  14  G: -1058.999627434507829  |grad|_K:  9.824e-07  alpha:  4.871e-01  linmin: -2.983e-07  t[s]:    614.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell:	Completed after 24 iterations at t[s]:    615.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell:	Completed after 19 iterations at t[s]:    615.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.617536  magneticMoment: [ Abs: 0.48249  Tot: +0.01218 ]
	SubspaceRotationAdjust: set factor to 0.0433
ElecMinimize: Iter:  15  G: -1058.999736168354957  |grad|_K:  8.394e-07  alpha:  3.224e-01  linmin:  4.792e-06  t[s]:    616.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell:	Completed after 14 iterations at t[s]:    617.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell:	Completed after 11 iterations at t[s]:    617.85
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611134  magneticMoment: [ Abs: 0.48296  Tot: +0.01263 ]
	SubspaceRotationAdjust: set factor to 0.0492
ElecMinimize: Iter:  16  G: -1058.999836732320546  |grad|_K:  6.183e-07  alpha:  4.094e-01  linmin:  3.740e-06  t[s]:    618.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell:	Completed after 18 iterations at t[s]:    619.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell:	Completed after 5 iterations at t[s]:    620.04
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.604743  magneticMoment: [ Abs: 0.48331  Tot: +0.01309 ]
	SubspaceRotationAdjust: set factor to 0.0474
ElecMinimize: Iter:  17  G: -1058.999897772117947  |grad|_K:  5.372e-07  alpha:  4.576e-01  linmin: -4.954e-05  t[s]:    621.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell:	Completed after 19 iterations at t[s]:    621.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell:	Completed after 14 iterations at t[s]:    622.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.615613  magneticMoment: [ Abs: 0.48273  Tot: +0.01046 ]
	SubspaceRotationAdjust: set factor to 0.0374
ElecMinimize: Iter:  18  G: -1058.999932364297820  |grad|_K:  4.253e-07  alpha:  3.408e-01  linmin:  7.488e-05  t[s]:    623.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell:	Completed after 11 iterations at t[s]:    623.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell:	Completed after 3 iterations at t[s]:    624.47
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.615027  magneticMoment: [ Abs: 0.48185  Tot: +0.00964 ]
	SubspaceRotationAdjust: set factor to 0.0461
ElecMinimize: Iter:  19  G: -1058.999961973434438  |grad|_K:  3.141e-07  alpha:  4.713e-01  linmin: -7.430e-05  t[s]:    625.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell:	Completed after 15 iterations at t[s]:    626.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell:	Completed after 0 iterations at t[s]:    626.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610118  magneticMoment: [ Abs: 0.48141  Tot: +0.00990 ]
	SubspaceRotationAdjust: set factor to 0.0402
ElecMinimize: Iter:  20  G: -1058.999978538354526  |grad|_K:  2.991e-07  alpha:  4.785e-01  linmin: -4.021e-04  t[s]:    627.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell:	Completed after 15 iterations at t[s]:    628.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell:	Completed after 8 iterations at t[s]:    628.91
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.615342  magneticMoment: [ Abs: 0.48095  Tot: +0.00848 ]
	SubspaceRotationAdjust: set factor to 0.0344
ElecMinimize: Iter:  21  G: -1058.999989644308243  |grad|_K:  1.938e-07  alpha:  3.478e-01  linmin:  1.516e-04  t[s]:    630.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell:	Completed after 4 iterations at t[s]:    630.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell:	Completed after 3 iterations at t[s]:    631.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.616449  magneticMoment: [ Abs: 0.48072  Tot: +0.00782 ]
	SubspaceRotationAdjust: set factor to 0.0411
ElecMinimize: Iter:  22  G: -1058.999996766194727  |grad|_K:  1.452e-07  alpha:  5.458e-01  linmin: -1.891e-04  t[s]:    632.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell:	Completed after 11 iterations at t[s]:    632.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell:	Completed after 5 iterations at t[s]:    633.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.614559  magneticMoment: [ Abs: 0.48056  Tot: +0.00782 ]
	SubspaceRotationAdjust: set factor to 0.0356
ElecMinimize: Iter:  23  G: -1058.999999926329565  |grad|_K:  1.282e-07  alpha:  4.315e-01  linmin:  2.094e-04  t[s]:    634.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell:	Completed after 9 iterations at t[s]:    635.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell:	Completed after 0 iterations at t[s]:    635.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.616827  magneticMoment: [ Abs: 0.48023  Tot: +0.00698 ]
	SubspaceRotationAdjust: set factor to 0.0349
ElecMinimize: Iter:  24  G: -1059.000002311585376  |grad|_K:  9.172e-08  alpha:  4.195e-01  linmin: -2.744e-04  t[s]:    636.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell:	Completed after 3 iterations at t[s]:    637.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell:	Completed after 0 iterations at t[s]:    637.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.617717  magneticMoment: [ Abs: 0.48007  Tot: +0.00643 ]
	SubspaceRotationAdjust: set factor to 0.0424
ElecMinimize: Iter:  25  G: -1059.000003960250069  |grad|_K:  7.236e-08  alpha:  5.514e-01  linmin: -9.775e-04  t[s]:    638.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell:	Completed after 4 iterations at t[s]:    639.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell:	Completed after 0 iterations at t[s]:    640.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.617099  magneticMoment: [ Abs: 0.48006  Tot: +0.00616 ]
	SubspaceRotationAdjust: set factor to 0.0473
ElecMinimize: Iter:  26  G: -1059.000005123580195  |grad|_K:  6.076e-08  alpha:  6.170e-01  linmin: -6.939e-04  t[s]:    641.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell:	Completed after 8 iterations at t[s]:    641.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell:	Completed after 0 iterations at t[s]:    642.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.616844  magneticMoment: [ Abs: 0.48008  Tot: +0.00587 ]
	SubspaceRotationAdjust: set factor to 0.0484
ElecMinimize: Iter:  27  G: -1059.000005791583135  |grad|_K:  7.312e-08  alpha:  5.203e-01  linmin: -1.291e-03  t[s]:    643.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell:	Completed after 11 iterations at t[s]:    643.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell:	Completed after 8 iterations at t[s]:    644.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618169  magneticMoment: [ Abs: 0.48004  Tot: +0.00532 ]
	SubspaceRotationAdjust: set factor to 0.0395
ElecMinimize: Iter:  28  G: -1059.000006267325716  |grad|_K:  5.935e-08  alpha:  2.504e-01  linmin:  7.426e-04  t[s]:    645.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell:	Completed after 0 iterations at t[s]:    646.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell:	Completed after 3 iterations at t[s]:    646.66
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618552  magneticMoment: [ Abs: 0.48006  Tot: +0.00468 ]
	SubspaceRotationAdjust: set factor to 0.0523
ElecMinimize: Iter:  29  G: -1059.000006848246585  |grad|_K:  5.584e-08  alpha:  5.370e-01  linmin:  1.356e-03  t[s]:    647.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell:	Completed after 8 iterations at t[s]:    648.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell:	Completed after 3 iterations at t[s]:    648.86
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.617724  magneticMoment: [ Abs: 0.48014  Tot: +0.00443 ]
	SubspaceRotationAdjust: set factor to 0.043
ElecMinimize: Iter:  30  G: -1059.000007192404837  |grad|_K:  5.110e-08  alpha:  3.467e-01  linmin:  1.109e-03  t[s]:    649.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell:	Completed after 3 iterations at t[s]:    650.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell:	Completed after 0 iterations at t[s]:    651.02
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618369  magneticMoment: [ Abs: 0.48021  Tot: +0.00383 ]
	SubspaceRotationAdjust: set factor to 0.0578
ElecMinimize: Iter:  31  G: -1059.000007522621218  |grad|_K:  3.712e-08  alpha:  3.835e-01  linmin: -1.125e-03  t[s]:    652.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell:	Completed after 5 iterations at t[s]:    652.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell:	Completed after 2 iterations at t[s]:    653.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.619044  magneticMoment: [ Abs: 0.48025  Tot: +0.00343 ]
	SubspaceRotationAdjust: set factor to 0.0513
ElecMinimize: Iter:  32  G: -1059.000007650340194  |grad|_K:  3.881e-08  alpha:  3.025e-01  linmin: -1.978e-03  t[s]:    654.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell:	Completed after 2 iterations at t[s]:    654.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell:	Completed after 0 iterations at t[s]:    655.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618656  magneticMoment: [ Abs: 0.48036  Tot: +0.00302 ]
	SubspaceRotationAdjust: set factor to 0.0744
ElecMinimize: Iter:  33  G: -1059.000007850552947  |grad|_K:  3.589e-08  alpha:  3.536e-01  linmin: -6.707e-04  t[s]:    656.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell:	Completed after 8 iterations at t[s]:    657.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell:	Completed after 4 iterations at t[s]:    657.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618228  magneticMoment: [ Abs: 0.48043  Tot: +0.00290 ]
	SubspaceRotationAdjust: set factor to 0.0624
ElecMinimize: Iter:  34  G: -1059.000007884771776  |grad|_K:  4.356e-08  alpha:  1.379e-01  linmin:  2.724e-03  t[s]:    658.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell:	Completed after 0 iterations at t[s]:    659.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell:	Completed after 0 iterations at t[s]:    659.93
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618160  magneticMoment: [ Abs: 0.48056  Tot: +0.00236 ]
	SubspaceRotationAdjust: set factor to 0.0586
ElecMinimize: Iter:  35  G: -1059.000008003784842  |grad|_K:  3.671e-08  alpha:  2.236e-01  linmin:  9.326e-06  t[s]:    661.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell:	Completed after 4 iterations at t[s]:    661.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell:	Completed after 0 iterations at t[s]:    662.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618746  magneticMoment: [ Abs: 0.48064  Tot: +0.00185 ]
	SubspaceRotationAdjust: set factor to 0.0572
ElecMinimize: Iter:  36  G: -1059.000008094681334  |grad|_K:  2.675e-08  alpha:  1.920e-01  linmin:  1.185e-03  t[s]:    663.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell:	Completed after 0 iterations at t[s]:    663.74
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell:	Completed after 4 iterations at t[s]:    664.33
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.619165  magneticMoment: [ Abs: 0.48081  Tot: +0.00113 ]
	SubspaceRotationAdjust: set factor to 0.0529
ElecMinimize: Iter:  37  G: -1059.000008128662330  |grad|_K:  3.598e-08  alpha:  4.636e-01  linmin:  7.706e-03  t[s]:    665.41
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 2.185e-08

Computing DFT-D3 correction:
# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985
# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885
# coordination-number N 0.973
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.16
EvdW_6 =   -0.120296
EvdW_8 =   -0.212353
IonicMinimize: 	Wolfe criterion not satisfied: alpha: 1  (E-E0)/|gdotd0|: -0.984225  gdotd/gdotd0: 0.966427 (taking cubic step)

Computing DFT-D3 correction:
# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985
# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885
# coordination-number N 1.027
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.12
EvdW_6 =   -0.120274
EvdW_8 =   -0.212287
Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell:	Completed after 34 iterations at t[s]:    671.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.619165  magneticMoment: [ Abs: 0.48416  Tot: -0.00752 ]
ElecMinimize: Iter:   0  G: -1058.689565137243562  |grad|_K:  4.396e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell:	Completed after 33 iterations at t[s]:    673.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell:	Completed after 33 iterations at t[s]:    673.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.275146  magneticMoment: [ Abs: 0.48325  Tot: +0.05578 ]
	SubspaceRotationAdjust: set factor to 0.0412
ElecMinimize: Iter:   1  G: -1058.963376561774794  |grad|_K:  2.010e-05  alpha:  4.199e-01  linmin:  9.257e-03  t[s]:    674.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell:	Completed after 36 iterations at t[s]:    675.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell:	Completed after 33 iterations at t[s]:    676.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638928  magneticMoment: [ Abs: 0.46577  Tot: -0.03117 ]
	SubspaceRotationAdjust: set factor to 0.0264
ElecMinimize: Iter:   2  G: -1058.993711108084881  |grad|_K:  7.122e-06  alpha:  1.983e-01  linmin: -5.546e-03  t[s]:    677.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell:	Completed after 24 iterations at t[s]:    677.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell:	Completed after 26 iterations at t[s]:    678.33
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.674180  magneticMoment: [ Abs: 0.46118  Tot: -0.03787 ]
	SubspaceRotationAdjust: set factor to 0.0347
ElecMinimize: Iter:   3  G: -1059.002735488372991  |grad|_K:  4.552e-06  alpha:  4.847e-01  linmin: -4.134e-05  t[s]:    679.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell:	Completed after 28 iterations at t[s]:    679.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell:	Completed after 23 iterations at t[s]:    680.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.592284  magneticMoment: [ Abs: 0.46327  Tot: -0.01985 ]
	SubspaceRotationAdjust: set factor to 0.0301
ElecMinimize: Iter:   4  G: -1059.005659101520905  |grad|_K:  2.953e-06  alpha:  4.048e-01  linmin: -1.845e-04  t[s]:    681.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell:	Completed after 20 iterations at t[s]:    682.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell:	Completed after 17 iterations at t[s]:    682.65
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607395  magneticMoment: [ Abs: 0.46762  Tot: -0.01975 ]
	SubspaceRotationAdjust: set factor to 0.0401
ElecMinimize: Iter:   5  G: -1059.007278450426384  |grad|_K:  2.104e-06  alpha:  5.311e-01  linmin: -8.443e-06  t[s]:    683.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell:	Completed after 25 iterations at t[s]:    684.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell:	Completed after 19 iterations at t[s]:    684.81
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633153  magneticMoment: [ Abs: 0.47048  Tot: -0.02251 ]
	SubspaceRotationAdjust: set factor to 0.0419
ElecMinimize: Iter:   6  G: -1059.008450857963226  |grad|_K:  2.421e-06  alpha:  7.593e-01  linmin:  8.726e-05  t[s]:    685.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell:	Completed after 27 iterations at t[s]:    686.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell:	Completed after 25 iterations at t[s]:    687.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.580981  magneticMoment: [ Abs: 0.47348  Tot: -0.01079 ]
	SubspaceRotationAdjust: set factor to 0.039
ElecMinimize: Iter:   7  G: -1059.009507364513865  |grad|_K:  2.512e-06  alpha:  5.186e-01  linmin:  2.215e-06  t[s]:    687.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell:	Completed after 22 iterations at t[s]:    688.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell:	Completed after 19 iterations at t[s]:    689.16
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.608920  magneticMoment: [ Abs: 0.47636  Tot: -0.01571 ]
	SubspaceRotationAdjust: set factor to 0.047
ElecMinimize: Iter:   8  G: -1059.011186660070734  |grad|_K:  2.325e-06  alpha:  7.623e-01  linmin: -2.718e-05  t[s]:    690.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell:	Completed after 26 iterations at t[s]:    690.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell:	Completed after 9 iterations at t[s]:    691.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.648520  magneticMoment: [ Abs: 0.48070  Tot: -0.02265 ]
	SubspaceRotationAdjust: set factor to 0.0489
ElecMinimize: Iter:   9  G: -1059.012690108007291  |grad|_K:  2.805e-06  alpha:  7.952e-01  linmin: -2.635e-05  t[s]:    692.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell:	Completed after 28 iterations at t[s]:    692.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell:	Completed after 26 iterations at t[s]:    693.59
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.591980  magneticMoment: [ Abs: 0.48443  Tot: -0.01153 ]
	SubspaceRotationAdjust: set factor to 0.0389
ElecMinimize: Iter:  10  G: -1059.013911389934719  |grad|_K:  2.760e-06  alpha:  4.419e-01  linmin: -1.367e-05  t[s]:    694.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell:	Completed after 25 iterations at t[s]:    695.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell:	Completed after 14 iterations at t[s]:    695.74
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.628461  magneticMoment: [ Abs: 0.48450  Tot: -0.02008 ]
	SubspaceRotationAdjust: set factor to 0.0383
ElecMinimize: Iter:  11  G: -1059.015332988791897  |grad|_K:  2.098e-06  alpha:  5.335e-01  linmin: -2.896e-05  t[s]:    696.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell:	Completed after 19 iterations at t[s]:    697.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell:	Completed after 14 iterations at t[s]:    697.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.642475  magneticMoment: [ Abs: 0.48556  Tot: -0.02380 ]
	SubspaceRotationAdjust: set factor to 0.0403
ElecMinimize: Iter:  12  G: -1059.016391207547258  |grad|_K:  1.867e-06  alpha:  6.862e-01  linmin: -4.770e-06  t[s]:    698.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell:	Completed after 27 iterations at t[s]:    699.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell:	Completed after 22 iterations at t[s]:    700.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610531  magneticMoment: [ Abs: 0.48721  Tot: -0.01792 ]
	SubspaceRotationAdjust: set factor to 0.0325
ElecMinimize: Iter:  13  G: -1059.016981588767976  |grad|_K:  1.599e-06  alpha:  4.852e-01  linmin: -9.384e-07  t[s]:    701.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell:	Completed after 25 iterations at t[s]:    701.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell:	Completed after 8 iterations at t[s]:    702.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635013  magneticMoment: [ Abs: 0.48626  Tot: -0.02347 ]
	SubspaceRotationAdjust: set factor to 0.0275
ElecMinimize: Iter:  14  G: -1059.017382307682965  |grad|_K:  1.126e-06  alpha:  4.492e-01  linmin:  4.214e-06  t[s]:    703.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell:	Completed after 14 iterations at t[s]:    703.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell:	Completed after 9 iterations at t[s]:    704.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633968  magneticMoment: [ Abs: 0.48435  Tot: -0.02437 ]
	SubspaceRotationAdjust: set factor to 0.0294
ElecMinimize: Iter:  15  G: -1059.017635476491932  |grad|_K:  9.168e-07  alpha:  5.725e-01  linmin: -2.617e-05  t[s]:    705.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell:	Completed after 18 iterations at t[s]:    705.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell:	Completed after 8 iterations at t[s]:    706.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.626594  magneticMoment: [ Abs: 0.48286  Tot: -0.02385 ]
	SubspaceRotationAdjust: set factor to 0.0274
ElecMinimize: Iter:  16  G: -1059.017787387371072  |grad|_K:  6.479e-07  alpha:  5.171e-01  linmin: -1.860e-05  t[s]:    707.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell:	Completed after 18 iterations at t[s]:    708.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell:	Completed after 3 iterations at t[s]:    708.70
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635841  magneticMoment: [ Abs: 0.48185  Tot: -0.02626 ]
	SubspaceRotationAdjust: set factor to 0.0235
ElecMinimize: Iter:  17  G: -1059.017860096766071  |grad|_K:  4.490e-07  alpha:  4.960e-01  linmin:  3.501e-05  t[s]:    709.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell:	Completed after 11 iterations at t[s]:    710.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell:	Completed after 0 iterations at t[s]:    710.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633799  magneticMoment: [ Abs: 0.48134  Tot: -0.02631 ]
	SubspaceRotationAdjust: set factor to 0.0251
ElecMinimize: Iter:  18  G: -1059.017895230832892  |grad|_K:  3.238e-07  alpha:  5.001e-01  linmin: -1.507e-04  t[s]:    711.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell:	Completed after 13 iterations at t[s]:    712.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell:	Completed after 0 iterations at t[s]:    712.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631717  magneticMoment: [ Abs: 0.48078  Tot: -0.02634 ]
	SubspaceRotationAdjust: set factor to 0.0264
ElecMinimize: Iter:  19  G: -1059.017915183054129  |grad|_K:  2.375e-07  alpha:  5.424e-01  linmin: -7.421e-04  t[s]:    713.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell:	Completed after 11 iterations at t[s]:    714.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell:	Completed after 0 iterations at t[s]:    715.08
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634123  magneticMoment: [ Abs: 0.48023  Tot: -0.02723 ]
	SubspaceRotationAdjust: set factor to 0.0271
ElecMinimize: Iter:  20  G: -1059.017926148697143  |grad|_K:  1.743e-07  alpha:  5.502e-01  linmin: -9.153e-05  t[s]:    716.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell:	Completed after 3 iterations at t[s]:    716.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell:	Completed after 0 iterations at t[s]:    717.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633890  magneticMoment: [ Abs: 0.47996  Tot: -0.02762 ]
	SubspaceRotationAdjust: set factor to 0.032
ElecMinimize: Iter:  21  G: -1059.017932839838068  |grad|_K:  1.452e-07  alpha:  6.301e-01  linmin: -3.509e-04  t[s]:    718.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell:	Completed after 11 iterations at t[s]:    718.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell:	Completed after 3 iterations at t[s]:    719.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632457  magneticMoment: [ Abs: 0.47990  Tot: -0.02768 ]
	SubspaceRotationAdjust: set factor to 0.034
ElecMinimize: Iter:  22  G: -1059.017936373564908  |grad|_K:  1.336e-07  alpha:  4.824e-01  linmin:  1.822e-04  t[s]:    720.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell:	Completed after 11 iterations at t[s]:    720.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell:	Completed after 0 iterations at t[s]:    721.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634020  magneticMoment: [ Abs: 0.47981  Tot: -0.02846 ]
	SubspaceRotationAdjust: set factor to 0.0372
ElecMinimize: Iter:  23  G: -1059.017939816531452  |grad|_K:  1.218e-07  alpha:  5.492e-01  linmin: -1.922e-03  t[s]:    722.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell:	Completed after 3 iterations at t[s]:    722.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell:	Completed after 0 iterations at t[s]:    723.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633974  magneticMoment: [ Abs: 0.47992  Tot: -0.02898 ]
	SubspaceRotationAdjust: set factor to 0.0457
ElecMinimize: Iter:  24  G: -1059.017942844774552  |grad|_K:  1.238e-07  alpha:  5.507e-01  linmin: -2.734e-04  t[s]:    724.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell:	Completed after 8 iterations at t[s]:    725.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell:	Completed after 0 iterations at t[s]:    725.65
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631101  magneticMoment: [ Abs: 0.48031  Tot: -0.02910 ]
	SubspaceRotationAdjust: set factor to 0.0464
ElecMinimize: Iter:  25  G: -1059.017945923418438  |grad|_K:  1.226e-07  alpha:  5.688e-01  linmin:  1.700e-04  t[s]:    726.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell:	Completed after 3 iterations at t[s]:    727.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell:	Completed after 0 iterations at t[s]:    727.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631265  magneticMoment: [ Abs: 0.48093  Tot: -0.02994 ]
	SubspaceRotationAdjust: set factor to 0.0545
ElecMinimize: Iter:  26  G: -1059.017948819941921  |grad|_K:  1.274e-07  alpha:  5.575e-01  linmin: -2.394e-06  t[s]:    728.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell:	Completed after 11 iterations at t[s]:    729.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell:	Completed after 3 iterations at t[s]:    729.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632866  magneticMoment: [ Abs: 0.48158  Tot: -0.03115 ]
	SubspaceRotationAdjust: set factor to 0.0516
ElecMinimize: Iter:  27  G: -1059.017951311013348  |grad|_K:  1.478e-07  alpha:  4.428e-01  linmin:  2.311e-04  t[s]:    730.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell:	Completed after 11 iterations at t[s]:    731.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell:	Completed after 8 iterations at t[s]:    731.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630794  magneticMoment: [ Abs: 0.48227  Tot: -0.03163 ]
	SubspaceRotationAdjust: set factor to 0.0458
ElecMinimize: Iter:  28  G: -1059.017953312757527  |grad|_K:  1.143e-07  alpha:  2.748e-01  linmin:  4.559e-05  t[s]:    732.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell:	Completed after 3 iterations at t[s]:    733.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell:	Completed after 3 iterations at t[s]:    734.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630313  magneticMoment: [ Abs: 0.48304  Tot: -0.03274 ]
	SubspaceRotationAdjust: set factor to 0.0537
ElecMinimize: Iter:  29  G: -1059.017955477409942  |grad|_K:  9.782e-08  alpha:  4.725e-01  linmin: -2.438e-04  t[s]:    735.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell:	Completed after 8 iterations at t[s]:    735.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell:	Completed after 3 iterations at t[s]:    736.22
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632243  magneticMoment: [ Abs: 0.48364  Tot: -0.03398 ]
	SubspaceRotationAdjust: set factor to 0.0455
ElecMinimize: Iter:  30  G: -1059.017956765808322  |grad|_K:  9.209e-08  alpha:  3.820e-01  linmin:  4.216e-04  t[s]:    737.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell:	Completed after 4 iterations at t[s]:    737.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell:	Completed after 0 iterations at t[s]:    738.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631553  magneticMoment: [ Abs: 0.48460  Tot: -0.03484 ]
	SubspaceRotationAdjust: set factor to 0.0576
ElecMinimize: Iter:  31  G: -1059.017958011494329  |grad|_K:  7.043e-08  alpha:  4.341e-01  linmin: -4.246e-04  t[s]:    739.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell:	Completed after 9 iterations at t[s]:    739.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell:	Completed after 3 iterations at t[s]:    740.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630595  magneticMoment: [ Abs: 0.48512  Tot: -0.03514 ]
	SubspaceRotationAdjust: set factor to 0.0517
ElecMinimize: Iter:  32  G: -1059.017958488570684  |grad|_K:  8.246e-08  alpha:  2.990e-01  linmin: -4.676e-04  t[s]:    741.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell:	Completed after 6 iterations at t[s]:    741.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell:	Completed after 0 iterations at t[s]:    742.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631481  magneticMoment: [ Abs: 0.48569  Tot: -0.03605 ]
	SubspaceRotationAdjust: set factor to 0.0613
ElecMinimize: Iter:  33  G: -1059.017959096346203  |grad|_K:  5.726e-08  alpha:  2.500e-01  linmin:  2.904e-04  t[s]:    743.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell:	Completed after 5 iterations at t[s]:    744.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell:	Completed after 0 iterations at t[s]:    744.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632367  magneticMoment: [ Abs: 0.48615  Tot: -0.03701 ]
	SubspaceRotationAdjust: set factor to 0.0668
ElecMinimize: Iter:  34  G: -1059.017959552032607  |grad|_K:  4.435e-08  alpha:  3.851e-01  linmin: -2.227e-03  t[s]:    745.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell:	Completed after 1 iterations at t[s]:    746.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell:	Completed after 0 iterations at t[s]:    746.74
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632354  magneticMoment: [ Abs: 0.48665  Tot: -0.03790 ]
	SubspaceRotationAdjust: set factor to 0.0823
ElecMinimize: Iter:  35  G: -1059.017959937621981  |grad|_K:  4.291e-08  alpha:  4.866e-01  linmin: -9.639e-04  t[s]:    747.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell:	Completed after 8 iterations at t[s]:    748.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell:	Completed after 2 iterations at t[s]:    748.85
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631614  magneticMoment: [ Abs: 0.48708  Tot: -0.03842 ]
	SubspaceRotationAdjust: set factor to 0.0781
ElecMinimize: Iter:  36  G: -1059.017960129948960  |grad|_K:  5.406e-08  alpha:  2.949e-01  linmin:  5.777e-04  t[s]:    749.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell:	Completed after 3 iterations at t[s]:    750.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell:	Completed after 0 iterations at t[s]:    750.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631882  magneticMoment: [ Abs: 0.48786  Tot: -0.03955 ]
	SubspaceRotationAdjust: set factor to 0.113
ElecMinimize: Iter:  37  G: -1059.017960372751986  |grad|_K:  4.607e-08  alpha:  2.508e-01  linmin: -6.837e-05  t[s]:    751.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell:	Completed after 5 iterations at t[s]:    752.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell:	Completed after 0 iterations at t[s]:    753.04
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632594  magneticMoment: [ Abs: 0.48840  Tot: -0.04046 ]
	SubspaceRotationAdjust: set factor to 0.0898
ElecMinimize: Iter:  38  G: -1059.017960525668968  |grad|_K:  5.850e-08  alpha:  2.003e-01  linmin:  1.716e-03  t[s]:    754.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell:	Completed after 3 iterations at t[s]:    754.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell:	Completed after 0 iterations at t[s]:    755.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632146  magneticMoment: [ Abs: 0.48910  Tot: -0.04144 ]
	SubspaceRotationAdjust: set factor to 0.134
ElecMinimize: Iter:  39  G: -1059.017960666947602  |grad|_K:  3.729e-08  alpha:  1.481e-01  linmin: -4.518e-04  t[s]:    756.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell:	Completed after 0 iterations at t[s]:    756.67
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell:	Completed after 3 iterations at t[s]:    757.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell:	Completed after 3 iterations at t[s]:    757.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631584  magneticMoment: [ Abs: 0.48978  Tot: -0.04251 ]
	SubspaceRotationAdjust: set factor to 0.116
ElecMinimize: Iter:  40  G: -1059.017960802391599  |grad|_K:  4.589e-08  alpha:  2.923e-01  linmin:  9.160e-04  t[s]:    758.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell:	Completed after 4 iterations at t[s]:    759.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell:	Completed after 2 iterations at t[s]:    759.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632394  magneticMoment: [ Abs: 0.49058  Tot: -0.04417 ]
	SubspaceRotationAdjust: set factor to 0.113
ElecMinimize: Iter:  41  G: -1059.017960933295626  |grad|_K:  3.474e-08  alpha:  1.981e-01  linmin:  7.765e-04  t[s]:    760.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell:	Completed after 0 iterations at t[s]:    761.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell:	Completed after 1 iterations at t[s]:    762.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632854  magneticMoment: [ Abs: 0.49188  Tot: -0.04653 ]
	SubspaceRotationAdjust: set factor to 0.134
ElecMinimize: Iter:  42  G: -1059.017961082709689  |grad|_K:  3.358e-08  alpha:  4.232e-01  linmin:  1.010e-03  t[s]:    763.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell:	Completed after 3 iterations at t[s]:    763.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell:	Completed after 0 iterations at t[s]:    764.18
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632585  magneticMoment: [ Abs: 0.49318  Tot: -0.04851 ]
	SubspaceRotationAdjust: set factor to 0.15
ElecMinimize: Iter:  43  G: -1059.017961202088827  |grad|_K:  3.127e-08  alpha:  3.416e-01  linmin: -3.571e-04  t[s]:    765.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell:	Completed after 3 iterations at t[s]:    765.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell:	Completed after 0 iterations at t[s]:    766.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632072  magneticMoment: [ Abs: 0.49461  Tot: -0.05066 ]
	SubspaceRotationAdjust: set factor to 0.156
ElecMinimize: Iter:  44  G: -1059.017961324509088  |grad|_K:  3.617e-08  alpha:  3.495e-01  linmin:  3.050e-04  t[s]:    767.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell:	Completed after 3 iterations at t[s]:    767.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell:	Completed after 0 iterations at t[s]:    768.45
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632892  magneticMoment: [ Abs: 0.49618  Tot: -0.05332 ]
	SubspaceRotationAdjust: set factor to 0.129
ElecMinimize: Iter:  45  G: -1059.017961437307576  |grad|_K:  4.243e-08  alpha:  2.449e-01  linmin:  2.382e-03  t[s]:    769.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell:	Completed after 3 iterations at t[s]:    770.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell:	Completed after 0 iterations at t[s]:    770.68
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632564  magneticMoment: [ Abs: 0.49783  Tot: -0.05592 ]
	SubspaceRotationAdjust: set factor to 0.109
ElecMinimize: Iter:  46  G: -1059.017961520808967  |grad|_K:  3.608e-08  alpha:  1.745e-01  linmin:  2.421e-05  t[s]:    771.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell:	Completed after 0 iterations at t[s]:    772.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell:	Completed after 2 iterations at t[s]:    772.86
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633080  magneticMoment: [ Abs: 0.50096  Tot: -0.06078 ]
	SubspaceRotationAdjust: set factor to 0.121
ElecMinimize: Iter:  47  G: -1059.017961659112416  |grad|_K:  3.533e-08  alpha:  3.879e-01  linmin:  2.261e-03  t[s]:    773.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell:	Completed after 2 iterations at t[s]:    774.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell:	Completed after 0 iterations at t[s]:    775.08
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633223  magneticMoment: [ Abs: 0.50465  Tot: -0.06607 ]
	SubspaceRotationAdjust: set factor to 0.133
ElecMinimize: Iter:  48  G: -1059.017961811669693  |grad|_K:  3.694e-08  alpha:  4.161e-01  linmin: -6.766e-04  t[s]:    776.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell:	Completed after 2 iterations at t[s]:    776.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell:	Completed after 0 iterations at t[s]:    777.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633365  magneticMoment: [ Abs: 0.50851  Tot: -0.07145 ]
	SubspaceRotationAdjust: set factor to 0.148
ElecMinimize: Iter:  49  G: -1059.017961988343586  |grad|_K:  3.865e-08  alpha:  3.598e-01  linmin: -6.712e-04  t[s]:    778.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell:	Completed after 3 iterations at t[s]:    778.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell:	Completed after 0 iterations at t[s]:    779.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632806  magneticMoment: [ Abs: 0.51244  Tot: -0.07670 ]
	SubspaceRotationAdjust: set factor to 0.132
ElecMinimize: Iter:  50  G: -1059.017962155576470  |grad|_K:  5.313e-08  alpha:  3.122e-01  linmin: -4.656e-04  t[s]:    780.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell:	Completed after 8 iterations at t[s]:    781.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell:	Completed after 3 iterations at t[s]:    781.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633762  magneticMoment: [ Abs: 0.51710  Tot: -0.08314 ]
	SubspaceRotationAdjust: set factor to 0.109
ElecMinimize: Iter:  51  G: -1059.017962356576845  |grad|_K:  5.033e-08  alpha:  1.835e-01  linmin:  8.604e-04  t[s]:    782.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell:	Completed after 0 iterations at t[s]:    783.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell:	Completed after 2 iterations at t[s]:    783.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634118  magneticMoment: [ Abs: 0.52582  Tot: -0.09419 ]
	SubspaceRotationAdjust: set factor to 0.138
ElecMinimize: Iter:  52  G: -1059.017962615525676  |grad|_K:  5.401e-08  alpha:  3.484e-01  linmin:  4.194e-04  t[s]:    784.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell:	Completed after 8 iterations at t[s]:    785.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell:	Completed after 3 iterations at t[s]:    786.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633756  magneticMoment: [ Abs: 0.53190  Tot: -0.10122 ]
	SubspaceRotationAdjust: set factor to 0.109
ElecMinimize: Iter:  53  G: -1059.017962771945122  |grad|_K:  8.263e-08  alpha:  1.927e-01  linmin:  4.441e-04  t[s]:    787.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell:	Completed after 7 iterations at t[s]:    787.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell:	Completed after 3 iterations at t[s]:    788.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635044  magneticMoment: [ Abs: 0.54211  Tot: -0.11273 ]
	SubspaceRotationAdjust: set factor to 0.118
ElecMinimize: Iter:  54  G: -1059.017963047924923  |grad|_K:  5.529e-08  alpha:  1.285e-01  linmin:  6.150e-05  t[s]:    789.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell:	Completed after 0 iterations at t[s]:    789.90
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell:	Completed after 8 iterations at t[s]:    790.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell:	Completed after 0 iterations at t[s]:    791.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636216  magneticMoment: [ Abs: 0.55269  Tot: -0.12418 ]
	SubspaceRotationAdjust: set factor to 0.0809
ElecMinimize: Iter:  55  G: -1059.017963373589282  |grad|_K:  1.008e-07  alpha:  2.826e-01  linmin:  1.592e-03  t[s]:    792.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell:	Completed after 9 iterations at t[s]:    792.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell:	Completed after 4 iterations at t[s]:    793.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635974  magneticMoment: [ Abs: 0.56262  Tot: -0.13448 ]
	SubspaceRotationAdjust: set factor to 0.09
ElecMinimize: Iter:  56  G: -1059.017963542030884  |grad|_K:  6.194e-08  alpha:  7.928e-02  linmin:  6.589e-04  t[s]:    794.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell:	Completed after 0 iterations at t[s]:    794.89
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell:	Completed after 2 iterations at t[s]:    795.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell:	Completed after 0 iterations at t[s]:    796.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635643  magneticMoment: [ Abs: 0.57865  Tot: -0.15094 ]
	SubspaceRotationAdjust: set factor to 0.0946
ElecMinimize: Iter:  57  G: -1059.017963951777574  |grad|_K:  6.025e-08  alpha:  3.354e-01  linmin: -3.874e-04  t[s]:    797.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell:	Completed after 3 iterations at t[s]:    797.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell:	Completed after 0 iterations at t[s]:    798.27
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636088  magneticMoment: [ Abs: 0.59379  Tot: -0.16643 ]
	SubspaceRotationAdjust: set factor to 0.104
ElecMinimize: Iter:  58  G: -1059.017964390575571  |grad|_K:  5.862e-08  alpha:  3.294e-01  linmin: -2.962e-04  t[s]:    799.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell:	Completed after 8 iterations at t[s]:    799.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell:	Completed after 0 iterations at t[s]:    800.45
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637376  magneticMoment: [ Abs: 0.60611  Tot: -0.17901 ]
	SubspaceRotationAdjust: set factor to 0.0931
ElecMinimize: Iter:  59  G: -1059.017964743259881  |grad|_K:  8.662e-08  alpha:  2.759e-01  linmin:  9.796e-04  t[s]:    801.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell:	Completed after 4 iterations at t[s]:    802.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell:	Completed after 3 iterations at t[s]:    802.64
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637337  magneticMoment: [ Abs: 0.62010  Tot: -0.19274 ]
	SubspaceRotationAdjust: set factor to 0.123
ElecMinimize: Iter:  60  G: -1059.017965043314916  |grad|_K:  6.581e-08  alpha:  1.430e-01  linmin:  1.093e-04  t[s]:    803.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell:	Completed after 4 iterations at t[s]:    804.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell:	Completed after 0 iterations at t[s]:    804.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636815  magneticMoment: [ Abs: 0.63300  Tot: -0.20511 ]
	SubspaceRotationAdjust: set factor to 0.125
ElecMinimize: Iter:  61  G: -1059.017965394108387  |grad|_K:  6.108e-08  alpha:  2.272e-01  linmin: -8.730e-04  t[s]:    805.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell:	Completed after 2 iterations at t[s]:    806.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell:	Completed after 0 iterations at t[s]:    807.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637279  magneticMoment: [ Abs: 0.64710  Tot: -0.21872 ]
	SubspaceRotationAdjust: set factor to 0.156
ElecMinimize: Iter:  62  G: -1059.017965819101164  |grad|_K:  6.435e-08  alpha:  2.852e-01  linmin: -7.028e-04  t[s]:    808.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell:	Completed after 8 iterations at t[s]:    808.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell:	Completed after 4 iterations at t[s]:    809.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638500  magneticMoment: [ Abs: 0.65633  Tot: -0.22779 ]
	SubspaceRotationAdjust: set factor to 0.137
ElecMinimize: Iter:  63  G: -1059.017966105650885  |grad|_K:  7.632e-08  alpha:  1.675e-01  linmin:  8.699e-04  t[s]:    810.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell:	Completed after 0 iterations at t[s]:    810.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell:	Completed after 0 iterations at t[s]:    811.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638395  magneticMoment: [ Abs: 0.66963  Tot: -0.24024 ]
	SubspaceRotationAdjust: set factor to 0.153
ElecMinimize: Iter:  64  G: -1059.017966421176197  |grad|_K:  7.655e-08  alpha:  1.733e-01  linmin:  5.136e-06  t[s]:    812.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell:	Completed after 8 iterations at t[s]:    813.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell:	Completed after 5 iterations at t[s]:    813.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637719  magneticMoment: [ Abs: 0.67459  Tot: -0.24465 ]
	SubspaceRotationAdjust: set factor to 0.117
ElecMinimize: Iter:  65  G: -1059.017966478455037  |grad|_K:  7.565e-08  alpha:  6.487e-02  linmin:  9.984e-04  t[s]:    814.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell:	Completed after 0 iterations at t[s]:    815.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell:	Completed after 3 iterations at t[s]:    815.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637697  magneticMoment: [ Abs: 0.68645  Tot: -0.25538 ]
	SubspaceRotationAdjust: set factor to 0.133
ElecMinimize: Iter:  66  G: -1059.017966703907859  |grad|_K:  7.176e-08  alpha:  1.562e-01  linmin:  4.013e-04  t[s]:    816.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell:	Completed after 8 iterations at t[s]:    817.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell:	Completed after 4 iterations at t[s]:    818.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638431  magneticMoment: [ Abs: 0.69188  Tot: -0.26036 ]
	SubspaceRotationAdjust: set factor to 0.115
ElecMinimize: Iter:  67  G: -1059.017966817355955  |grad|_K:  6.324e-08  alpha:  7.706e-02  linmin:  6.958e-04  t[s]:    819.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell:	Completed after 2 iterations at t[s]:    819.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell:	Completed after 0 iterations at t[s]:    820.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638805  magneticMoment: [ Abs: 0.69869  Tot: -0.26627 ]
	SubspaceRotationAdjust: set factor to 0.167
ElecMinimize: Iter:  68  G: -1059.017966992810898  |grad|_K:  5.289e-08  alpha:  1.221e-01  linmin: -2.178e-03  t[s]:    821.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell:	Completed after 4 iterations at t[s]:    821.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell:	Completed after 0 iterations at t[s]:    822.52
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638600  magneticMoment: [ Abs: 0.70310  Tot: -0.26985 ]
	SubspaceRotationAdjust: set factor to 0.195
ElecMinimize: Iter:  69  G: -1059.017967122448226  |grad|_K:  5.075e-08  alpha:  1.119e-01  linmin: -1.784e-03  t[s]:    823.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell:	Completed after 7 iterations at t[s]:    824.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell:	Completed after 1 iterations at t[s]:    824.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638137  magneticMoment: [ Abs: 0.70527  Tot: -0.27148 ]
	SubspaceRotationAdjust: set factor to 0.128
ElecMinimize: Iter:  70  G: -1059.017967177776200  |grad|_K:  7.869e-08  alpha:  6.243e-02  linmin:  2.006e-03  t[s]:    825.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell:	Completed after 0 iterations at t[s]:    826.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell:	Completed after 0 iterations at t[s]:    826.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638035  magneticMoment: [ Abs: 0.70966  Tot: -0.27497 ]
	SubspaceRotationAdjust: set factor to 0.0995
ElecMinimize: Iter:  71  G: -1059.017967263422861  |grad|_K:  6.736e-08  alpha:  5.206e-02  linmin:  1.180e-06  t[s]:    828.04
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 8.240e-07

Computing DFT-D3 correction:
# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985
# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885
# coordination-number N 1.027
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.12
EvdW_6 =   -0.120274
EvdW_8 =   -0.212287

# Ionic positions in cartesian coordinates:
ion C  15.515069641948251   8.970497350992051  29.518241582658508 1
ion C   6.487855760253332   0.181834802788424  23.690796219691197 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343457053847366   8.999426028796876  29.222363711160646 1
ion C   0.313864307230839   0.181483979657740  23.421117892523405 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.460909659906896   3.607475102440546  29.222356817183769 1
ion C   9.568450902365356   5.532290864320664  23.958714689961415 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.234534498405104   3.604723367665023  28.952917612289209 1
ion C   3.394501447584366   5.531965243297395  23.690788758030930 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.148368111596595   0.014253244273522  31.011233152314496 1
ion Hf  12.544336067650487   7.252882840155226  26.559509964317684 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.022152543620716   0.012978854423647  30.745034930541912 1
ion Hf   6.382174540497179   7.252869378150114  26.290087412490475 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.262852154132782   5.355181617058370  31.404337280195129 1
ion Hf   9.469905457752423   1.912500246541372  26.290039757993419 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.427105355364558   5.321336795272951  31.550274698626104 1
ion Hf   3.295760021166517   1.905553529093818  26.016266310229486 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.253062381185192   5.350922435893279  35.671342085400994 1

# Forces in Cartesian coordinates:
force C  -0.000333021140417  -0.000181139008312   0.011011746855291 1
force C   0.000392816856583  -0.000284488632686   0.001630616385865 1
force C   0.000271980593718   0.000158373784347  -0.004279757121790 0
force C   0.000173124532306   0.000099547246376  -0.004276884329135 0
force C  -0.000972131406494  -0.000618807036135   0.022969588536894 0
force C  -0.000054415932264   0.004299284865123   0.005140866661383 1
force C  -0.000522310844280  -0.000297440771023   0.001650630159685 1
force C   0.000174962883083   0.000182575831860  -0.004308264973172 0
force C   0.000180250936065  -0.000034301863837  -0.004188780388462 0
force C  -0.001062131338332  -0.000614114661840   0.022979080460615 0
force C   0.003692825689674  -0.002190124855580   0.005060868200120 1
force C  -0.000164349642911  -0.000097492859297   0.002380846667652 1
force C   0.000244077713827   0.000059810178051  -0.004310784707399 0
force C   0.000060928217895   0.000173839365031  -0.004188628912667 0
force C  -0.000993591806936  -0.000574169282399   0.022861531056911 0
force C  -0.003898335536890  -0.002209450466784   0.005739838368316 1
force C  -0.000047774071816   0.000479137029067   0.001623561632319 1
force C   0.000188135054856   0.000107422035209  -0.004059131331748 0
force C   0.000286400687360   0.000165740224502  -0.004164487720784 0
force C  -0.001022523000228  -0.000532897197694   0.022970290633261 0
force Hf  -0.004482227848476   0.002556733425517   0.005146576101904 1
force Hf  -0.002106723629105  -0.001184182371641   0.005098558431441 1
force Hf   0.000500947654171   0.000288640690899  -0.003711094580987 0
force Hf  -0.000419782266725  -0.000163574182936   0.011951598557203 0
force Hf   0.001043301963265   0.000602051687597  -0.023964229238374 0
force Hf   0.003643428570588   0.002002232877767   0.005768280235032 1
force Hf   0.001790074397450  -0.001364602720385   0.005762573297575 1
force Hf   0.000586671086108   0.000108502995161  -0.003928856142064 0
force Hf  -0.000319003659351  -0.000183520111188   0.012016368083213 0
force Hf   0.001382566318848   0.000608308516062  -0.024050508977171 0
force Hf   0.000828911556595   0.000587982848391   0.031863841626191 1
force Hf  -0.000294826695104   0.002223210489691   0.005737941975639 1
force Hf   0.000388746052226   0.000457845873512  -0.003924684493687 0
force Hf  -0.000398725782005  -0.000230969619839   0.012131192773677 0
force Hf   0.001216921455712   0.000893999370782  -0.024050920779575 0
force Hf   0.000127081292041  -0.005100689758196   0.005115043729393 1
force Hf  -0.000006456485181  -0.000022901063668   0.000451516392931 1
force Hf   0.000694907190487   0.000404085415388  -0.003942131592550 0
force Hf  -0.000349778022070  -0.000281262100878   0.011948721548405 0
force Hf   0.001184541268133   0.000685839528306  -0.023693151792021 0
force N  -0.000081574823352  -0.000179614619305  -0.079078764491498 1

# Energy components:
   A_diel =       -0.5707683957829115
   Eewald =    38756.7710350306733744
       EH =    39732.6852943400299409
     Eloc =   -79558.4555548908829223
      Enl =     -270.1289788131679757
     EvdW =       -0.3325608525674292
      Exc =     -796.5774800527392472
 Exc_core =      594.6256223180482721
       KE =      421.1049263588306530
  MuShift =       -0.0088016449665616
-------------------------------------
     Etot =    -1120.8872666025299623
       TS =        0.0019273280457110
-------------------------------------
        F =    -1120.8891939305756296
      muN =      -61.8712266671527331
-------------------------------------
        G =    -1059.0179672634228609

IonicMinimize: Iter:   1  G: -1059.017967263422861  |grad|_K:  1.238e-02  alpha:  3.000e+00  linmin: -7.613e-01  t[s]:    834.10

#--- Lowdin population analysis ---
# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187
# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119
# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119
# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001
# oxidation-state N -1.036
# magnetic-moments N -0.019


Computing DFT-D3 correction:
# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985
# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885
# coordination-number N 1.043
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.11
EvdW_6 =   -0.120267
EvdW_8 =   -0.212291
Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell:	Completed after 28 iterations at t[s]:    836.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638035  magneticMoment: [ Abs: 0.70037  Tot: -0.26410 ]
ElecMinimize: Iter:   0  G: -1058.947760476803751  |grad|_K:  2.177e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell:	Completed after 31 iterations at t[s]:    837.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell:	Completed after 32 iterations at t[s]:    838.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.332070  magneticMoment: [ Abs: 0.66472  Tot: -0.14693 ]
	SubspaceRotationAdjust: set factor to 0.0616
ElecMinimize: Iter:   1  G: -1059.002088610086048  |grad|_K:  2.030e-05  alpha:  3.584e-01  linmin:  8.125e-03  t[s]:    839.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell:	Completed after 37 iterations at t[s]:    840.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell:	Completed after 34 iterations at t[s]:    840.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633217  magneticMoment: [ Abs: 0.69054  Tot: -0.27753 ]
	SubspaceRotationAdjust: set factor to 0.142
ElecMinimize: Iter:   2  G: -1059.020511904660907  |grad|_K:  4.840e-06  alpha:  1.227e-01  linmin: -9.310e-03  t[s]:    841.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell:	Completed after 26 iterations at t[s]:    842.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell:	Completed after 26 iterations at t[s]:    843.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.717166  magneticMoment: [ Abs: 0.70081  Tot: -0.30721 ]
	SubspaceRotationAdjust: set factor to 0.0875
ElecMinimize: Iter:   3  G: -1059.022830495177232  |grad|_K:  6.085e-06  alpha:  2.666e-01  linmin:  1.477e-03  t[s]:    844.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell:	Completed after 29 iterations at t[s]:    844.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell:	Completed after 27 iterations at t[s]:    845.40
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.619428  magneticMoment: [ Abs: 0.68919  Tot: -0.26590 ]
	SubspaceRotationAdjust: set factor to 0.086
ElecMinimize: Iter:   4  G: -1059.024606132331201  |grad|_K:  2.061e-06  alpha:  1.411e-01  linmin:  2.031e-04  t[s]:    846.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell:	Completed after 14 iterations at t[s]:    847.03
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell:	Completed after 17 iterations at t[s]:    847.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell:	Completed after 14 iterations at t[s]:    848.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594861  magneticMoment: [ Abs: 0.69667  Tot: -0.25770 ]
	SubspaceRotationAdjust: set factor to 0.0577
ElecMinimize: Iter:   5  G: -1059.025405819934122  |grad|_K:  2.124e-06  alpha:  5.416e-01  linmin:  2.673e-04  t[s]:    849.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell:	Completed after 29 iterations at t[s]:    849.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell:	Completed after 28 iterations at t[s]:    850.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633574  magneticMoment: [ Abs: 0.70295  Tot: -0.27274 ]
	SubspaceRotationAdjust: set factor to 0.044
ElecMinimize: Iter:   6  G: -1059.025668119653574  |grad|_K:  1.257e-06  alpha:  1.619e-01  linmin: -6.927e-04  t[s]:    851.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell:	Completed after 11 iterations at t[s]:    852.09
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell:	Completed after 14 iterations at t[s]:    852.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell:	Completed after 11 iterations at t[s]:    853.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.649288  magneticMoment: [ Abs: 0.70248  Tot: -0.27736 ]
	SubspaceRotationAdjust: set factor to 0.0417
ElecMinimize: Iter:   7  G: -1059.026000252500353  |grad|_K:  1.241e-06  alpha:  5.863e-01  linmin: -1.652e-06  t[s]:    854.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell:	Completed after 26 iterations at t[s]:    854.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell:	Completed after 23 iterations at t[s]:    855.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625533  magneticMoment: [ Abs: 0.70035  Tot: -0.26770 ]
	SubspaceRotationAdjust: set factor to 0.0361
ElecMinimize: Iter:   8  G: -1059.026178321545103  |grad|_K:  1.049e-06  alpha:  3.306e-01  linmin:  7.887e-06  t[s]:    856.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell:	Completed after 14 iterations at t[s]:    857.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell:	Completed after 11 iterations at t[s]:    857.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.622637  magneticMoment: [ Abs: 0.70528  Tot: -0.26610 ]
	SubspaceRotationAdjust: set factor to 0.0482
ElecMinimize: Iter:   9  G: -1059.026393789147505  |grad|_K:  9.429e-07  alpha:  5.615e-01  linmin: -1.530e-05  t[s]:    858.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell:	Completed after 24 iterations at t[s]:    859.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell:	Completed after 18 iterations at t[s]:    859.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.639537  magneticMoment: [ Abs: 0.71019  Tot: -0.27210 ]
	SubspaceRotationAdjust: set factor to 0.0422
ElecMinimize: Iter:  10  G: -1059.026508136486655  |grad|_K:  8.254e-07  alpha:  3.676e-01  linmin: -1.276e-06  t[s]:    860.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell:	Completed after 16 iterations at t[s]:    861.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell:	Completed after 13 iterations at t[s]:    861.93
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632617  magneticMoment: [ Abs: 0.71118  Tot: -0.26910 ]
	SubspaceRotationAdjust: set factor to 0.049
ElecMinimize: Iter:  11  G: -1059.026632462607949  |grad|_K:  7.549e-07  alpha:  5.226e-01  linmin: -1.671e-05  t[s]:    862.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell:	Completed after 18 iterations at t[s]:    863.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell:	Completed after 3 iterations at t[s]:    864.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.623849  magneticMoment: [ Abs: 0.71192  Tot: -0.26538 ]
	SubspaceRotationAdjust: set factor to 0.051
ElecMinimize: Iter:  12  G: -1059.026742045363790  |grad|_K:  7.831e-07  alpha:  5.502e-01  linmin: -2.493e-05  t[s]:    865.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell:	Completed after 23 iterations at t[s]:    865.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell:	Completed after 14 iterations at t[s]:    866.18
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638748  magneticMoment: [ Abs: 0.71562  Tot: -0.27035 ]
	SubspaceRotationAdjust: set factor to 0.0422
ElecMinimize: Iter:  13  G: -1059.026824477274204  |grad|_K:  6.705e-07  alpha:  3.830e-01  linmin:  2.498e-05  t[s]:    867.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell:	Completed after 11 iterations at t[s]:    867.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell:	Completed after 9 iterations at t[s]:    868.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633963  magneticMoment: [ Abs: 0.71703  Tot: -0.26781 ]
	SubspaceRotationAdjust: set factor to 0.0489
ElecMinimize: Iter:  14  G: -1059.026905243048759  |grad|_K:  5.870e-07  alpha:  5.171e-01  linmin:  3.540e-05  t[s]:    869.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell:	Completed after 18 iterations at t[s]:    869.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell:	Completed after 3 iterations at t[s]:    870.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624479  magneticMoment: [ Abs: 0.71647  Tot: -0.26343 ]
	SubspaceRotationAdjust: set factor to 0.0472
ElecMinimize: Iter:  15  G: -1059.026970384061997  |grad|_K:  5.876e-07  alpha:  5.437e-01  linmin: -9.851e-05  t[s]:    871.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell:	Completed after 22 iterations at t[s]:    871.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell:	Completed after 14 iterations at t[s]:    872.57
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635741  magneticMoment: [ Abs: 0.71784  Tot: -0.26688 ]
	SubspaceRotationAdjust: set factor to 0.0376
ElecMinimize: Iter:  16  G: -1059.027015820681072  |grad|_K:  4.678e-07  alpha:  3.723e-01  linmin:  2.693e-05  t[s]:    873.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell:	Completed after 10 iterations at t[s]:    874.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell:	Completed after 3 iterations at t[s]:    874.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635647  magneticMoment: [ Abs: 0.71857  Tot: -0.26637 ]
	SubspaceRotationAdjust: set factor to 0.0442
ElecMinimize: Iter:  17  G: -1059.027054362363742  |grad|_K:  3.696e-07  alpha:  5.060e-01  linmin: -1.523e-05  t[s]:    875.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell:	Completed after 17 iterations at t[s]:    876.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell:	Completed after 0 iterations at t[s]:    876.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630249  magneticMoment: [ Abs: 0.71874  Tot: -0.26401 ]
	SubspaceRotationAdjust: set factor to 0.0386
ElecMinimize: Iter:  18  G: -1059.027078465749810  |grad|_K:  3.416e-07  alpha:  5.048e-01  linmin: -1.510e-04  t[s]:    877.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell:	Completed after 18 iterations at t[s]:    878.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell:	Completed after 9 iterations at t[s]:    878.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635759  magneticMoment: [ Abs: 0.71948  Tot: -0.26561 ]
	SubspaceRotationAdjust: set factor to 0.0322
ElecMinimize: Iter:  19  G: -1059.027093190548612  |grad|_K:  2.288e-07  alpha:  3.562e-01  linmin:  1.095e-04  t[s]:    879.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell:	Completed after 7 iterations at t[s]:    880.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell:	Completed after 3 iterations at t[s]:    881.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635885  magneticMoment: [ Abs: 0.71926  Tot: -0.26524 ]
	SubspaceRotationAdjust: set factor to 0.0377
ElecMinimize: Iter:  20  G: -1059.027102688769673  |grad|_K:  1.623e-07  alpha:  5.212e-01  linmin: -2.408e-04  t[s]:    882.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell:	Completed after 11 iterations at t[s]:    882.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell:	Completed after 3 iterations at t[s]:    883.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633936  magneticMoment: [ Abs: 0.71906  Tot: -0.26437 ]
	SubspaceRotationAdjust: set factor to 0.033
ElecMinimize: Iter:  21  G: -1059.027106887071568  |grad|_K:  1.362e-07  alpha:  4.534e-01  linmin:  1.303e-04  t[s]:    884.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell:	Completed after 11 iterations at t[s]:    884.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell:	Completed after 0 iterations at t[s]:    885.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636273  magneticMoment: [ Abs: 0.71953  Tot: -0.26512 ]
	SubspaceRotationAdjust: set factor to 0.0281
ElecMinimize: Iter:  22  G: -1059.027109546237625  |grad|_K:  9.396e-08  alpha:  4.145e-01  linmin:  2.099e-04  t[s]:    886.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell:	Completed after 3 iterations at t[s]:    886.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell:	Completed after 0 iterations at t[s]:    887.40
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636274  magneticMoment: [ Abs: 0.71984  Tot: -0.26503 ]
	SubspaceRotationAdjust: set factor to 0.0331
ElecMinimize: Iter:  23  G: -1059.027111218343634  |grad|_K:  7.220e-08  alpha:  5.434e-01  linmin: -5.415e-04  t[s]:    888.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell:	Completed after 8 iterations at t[s]:    888.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell:	Completed after 0 iterations at t[s]:    889.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635621  magneticMoment: [ Abs: 0.72006  Tot: -0.26471 ]
	SubspaceRotationAdjust: set factor to 0.0329
ElecMinimize: Iter:  24  G: -1059.027112151815345  |grad|_K:  6.026e-08  alpha:  5.047e-01  linmin: -7.050e-04  t[s]:    890.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell:	Completed after 5 iterations at t[s]:    891.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell:	Completed after 0 iterations at t[s]:    891.59
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636514  magneticMoment: [ Abs: 0.72041  Tot: -0.26491 ]
	SubspaceRotationAdjust: set factor to 0.0342
ElecMinimize: Iter:  25  G: -1059.027112789701505  |grad|_K:  5.045e-08  alpha:  4.931e-01  linmin: -4.575e-04  t[s]:    892.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell:	Completed after 3 iterations at t[s]:    893.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell:	Completed after 0 iterations at t[s]:    893.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636703  magneticMoment: [ Abs: 0.72075  Tot: -0.26484 ]
	SubspaceRotationAdjust: set factor to 0.0411
ElecMinimize: Iter:  26  G: -1059.027113314243479  |grad|_K:  4.641e-08  alpha:  5.694e-01  linmin: -1.158e-03  t[s]:    894.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell:	Completed after 3 iterations at t[s]:    895.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell:	Completed after 0 iterations at t[s]:    895.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636233  magneticMoment: [ Abs: 0.72130  Tot: -0.26454 ]
	SubspaceRotationAdjust: set factor to 0.0473
ElecMinimize: Iter:  27  G: -1059.027113836443505  |grad|_K:  4.375e-08  alpha:  6.510e-01  linmin: -2.689e-04  t[s]:    896.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell:	Completed after 5 iterations at t[s]:    897.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell:	Completed after 0 iterations at t[s]:    897.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635863  magneticMoment: [ Abs: 0.72198  Tot: -0.26427 ]
	SubspaceRotationAdjust: set factor to 0.0499
ElecMinimize: Iter:  28  G: -1059.027114196387629  |grad|_K:  5.616e-08  alpha:  5.381e-01  linmin: -1.532e-04  t[s]:    898.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell:	Completed after 7 iterations at t[s]:    899.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell:	Completed after 3 iterations at t[s]:    900.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636804  magneticMoment: [ Abs: 0.72289  Tot: -0.26443 ]
	SubspaceRotationAdjust: set factor to 0.0461
ElecMinimize: Iter:  29  G: -1059.027114527231788  |grad|_K:  4.843e-08  alpha:  3.062e-01  linmin:  3.940e-04  t[s]:    901.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell:	Completed after 0 iterations at t[s]:    901.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell:	Completed after 3 iterations at t[s]:    902.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637289  magneticMoment: [ Abs: 0.72422  Tot: -0.26429 ]
	SubspaceRotationAdjust: set factor to 0.054
ElecMinimize: Iter:  30  G: -1059.027114924629359  |grad|_K:  4.946e-08  alpha:  5.631e-01  linmin:  6.838e-04  t[s]:    903.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell:	Completed after 8 iterations at t[s]:    903.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell:	Completed after 0 iterations at t[s]:    904.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636512  magneticMoment: [ Abs: 0.72523  Tot: -0.26367 ]
	SubspaceRotationAdjust: set factor to 0.045
ElecMinimize: Iter:  31  G: -1059.027115277746589  |grad|_K:  5.390e-08  alpha:  4.258e-01  linmin:  1.169e-03  t[s]:    905.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell:	Completed after 4 iterations at t[s]:    905.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell:	Completed after 1 iterations at t[s]:    906.40
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637167  magneticMoment: [ Abs: 0.72642  Tot: -0.26361 ]
	SubspaceRotationAdjust: set factor to 0.0409
ElecMinimize: Iter:  32  G: -1059.027115515725882  |grad|_K:  3.663e-08  alpha:  3.041e-01  linmin: -2.037e-04  t[s]:    907.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell:	Completed after 0 iterations at t[s]:    907.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell:	Completed after 0 iterations at t[s]:    908.50
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637206  magneticMoment: [ Abs: 0.72743  Tot: -0.26332 ]
	SubspaceRotationAdjust: set factor to 0.0455
ElecMinimize: Iter:  33  G: -1059.027115757008687  |grad|_K:  3.027e-08  alpha:  4.930e-01  linmin: -3.853e-04  t[s]:    909.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell:	Completed after 2 iterations at t[s]:    910.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell:	Completed after 0 iterations at t[s]:    910.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.636817  magneticMoment: [ Abs: 0.72814  Tot: -0.26294 ]
	SubspaceRotationAdjust: set factor to 0.0443
ElecMinimize: Iter:  34  G: -1059.027115900038325  |grad|_K:  2.513e-08  alpha:  4.414e-01  linmin: -1.013e-03  t[s]:    911.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell:	Completed after 0 iterations at t[s]:    912.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell:	Completed after 1 iterations at t[s]:    912.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637085  magneticMoment: [ Abs: 0.72910  Tot: -0.26282 ]
	SubspaceRotationAdjust: set factor to 0.0512
ElecMinimize: Iter:  35  G: -1059.027116019412915  |grad|_K:  2.496e-08  alpha:  5.539e-01  linmin:  6.784e-04  t[s]:    913.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell:	Completed after 2 iterations at t[s]:    914.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell:	Completed after 0 iterations at t[s]:    914.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637475  magneticMoment: [ Abs: 0.72992  Tot: -0.26280 ]
	SubspaceRotationAdjust: set factor to 0.0492
ElecMinimize: Iter:  36  G: -1059.027116090991967  |grad|_K:  2.658e-08  alpha:  3.622e-01  linmin:  9.121e-04  t[s]:    915.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell:	Completed after 2 iterations at t[s]:    916.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell:	Completed after 0 iterations at t[s]:    916.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637223  magneticMoment: [ Abs: 0.73057  Tot: -0.26250 ]
	SubspaceRotationAdjust: set factor to 0.0589
ElecMinimize: Iter:  37  G: -1059.027116145460923  |grad|_K:  1.994e-08  alpha:  2.607e-01  linmin: -6.716e-04  t[s]:    917.98
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 1.791e-07

Computing DFT-D3 correction:
# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985
# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885
# coordination-number N 1.043
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.11
EvdW_6 =   -0.120267
EvdW_8 =   -0.212291
IonicMinimize: 	Wolfe criterion not satisfied: alpha: 0.0265218  (E-E0)/|gdotd0|: -0.0253745  gdotd/gdotd0: 0.910481 (taking cubic step)

Computing DFT-D3 correction:
# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985
# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885
# coordination-number N 1.063
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.09
EvdW_6 =   -0.120252
EvdW_8 =   -0.212296
Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell:	Completed after 34 iterations at t[s]:    924.49
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.637223  magneticMoment: [ Abs: 0.73729  Tot: -0.26031 ]
ElecMinimize: Iter:   0  G: -1058.719728686514827  |grad|_K:  4.296e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell:	Completed after 33 iterations at t[s]:    926.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell:	Completed after 33 iterations at t[s]:    926.76
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.304037  magneticMoment: [ Abs: 0.68090  Tot: -0.12164 ]
	SubspaceRotationAdjust: set factor to 0.0469
ElecMinimize: Iter:   1  G: -1058.988494387400806  |grad|_K:  2.090e-05  alpha:  4.303e-01  linmin:  6.860e-03  t[s]:    927.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell:	Completed after 37 iterations at t[s]:    928.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell:	Completed after 33 iterations at t[s]:    928.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.669877  magneticMoment: [ Abs: 0.70994  Tot: -0.28812 ]
	SubspaceRotationAdjust: set factor to 0.0309
ElecMinimize: Iter:   2  G: -1059.020231574263107  |grad|_K:  7.534e-06  alpha:  1.884e-01  linmin: -6.965e-03  t[s]:    929.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell:	Completed after 26 iterations at t[s]:    930.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell:	Completed after 26 iterations at t[s]:    931.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.710938  magneticMoment: [ Abs: 0.71732  Tot: -0.30151 ]
	SubspaceRotationAdjust: set factor to 0.0369
ElecMinimize: Iter:   3  G: -1059.029828028992370  |grad|_K:  5.196e-06  alpha:  4.508e-01  linmin:  4.511e-05  t[s]:    932.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell:	Completed after 29 iterations at t[s]:    932.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell:	Completed after 24 iterations at t[s]:    933.37
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609823  magneticMoment: [ Abs: 0.70839  Tot: -0.25934 ]
	SubspaceRotationAdjust: set factor to 0.0308
ElecMinimize: Iter:   4  G: -1059.033240060290609  |grad|_K:  3.254e-06  alpha:  3.628e-01  linmin: -1.279e-04  t[s]:    934.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell:	Completed after 18 iterations at t[s]:    934.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell:	Completed after 14 iterations at t[s]:    935.52
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.605299  magneticMoment: [ Abs: 0.71605  Tot: -0.25692 ]
	SubspaceRotationAdjust: set factor to 0.0407
ElecMinimize: Iter:   5  G: -1059.035016199745314  |grad|_K:  2.238e-06  alpha:  4.800e-01  linmin: -1.162e-05  t[s]:    936.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell:	Completed after 26 iterations at t[s]:    937.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell:	Completed after 14 iterations at t[s]:    937.66
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.643357  magneticMoment: [ Abs: 0.72640  Tot: -0.27194 ]
	SubspaceRotationAdjust: set factor to 0.0377
ElecMinimize: Iter:   6  G: -1059.035936156074058  |grad|_K:  2.219e-06  alpha:  5.264e-01  linmin:  1.548e-04  t[s]:    938.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell:	Completed after 25 iterations at t[s]:    939.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell:	Completed after 9 iterations at t[s]:    939.78
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.606501  magneticMoment: [ Abs: 0.72811  Tot: -0.25688 ]
	SubspaceRotationAdjust: set factor to 0.0418
ElecMinimize: Iter:   7  G: -1059.036787069427191  |grad|_K:  1.735e-06  alpha:  4.971e-01  linmin:  3.418e-05  t[s]:    940.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell:	Completed after 17 iterations at t[s]:    941.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell:	Completed after 15 iterations at t[s]:    941.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.591632  magneticMoment: [ Abs: 0.73462  Tot: -0.25124 ]
	SubspaceRotationAdjust: set factor to 0.0499
ElecMinimize: Iter:   8  G: -1059.037624762187079  |grad|_K:  1.777e-06  alpha:  7.992e-01  linmin:  2.095e-06  t[s]:    942.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell:	Completed after 28 iterations at t[s]:    943.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell:	Completed after 25 iterations at t[s]:    944.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631161  magneticMoment: [ Abs: 0.74534  Tot: -0.26728 ]
	SubspaceRotationAdjust: set factor to 0.0441
ElecMinimize: Iter:   9  G: -1059.038106354848424  |grad|_K:  1.812e-06  alpha:  4.347e-01  linmin: -4.550e-05  t[s]:    945.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell:	Completed after 23 iterations at t[s]:    945.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell:	Completed after 18 iterations at t[s]:    946.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607318  magneticMoment: [ Abs: 0.75376  Tot: -0.25780 ]
	SubspaceRotationAdjust: set factor to 0.0467
ElecMinimize: Iter:  10  G: -1059.038893427914900  |grad|_K:  1.693e-06  alpha:  6.857e-01  linmin:  7.106e-06  t[s]:    947.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell:	Completed after 18 iterations at t[s]:    947.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell:	Completed after 3 iterations at t[s]:    948.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.602164  magneticMoment: [ Abs: 0.76050  Tot: -0.25486 ]
	SubspaceRotationAdjust: set factor to 0.0531
ElecMinimize: Iter:  11  G: -1059.039624615682442  |grad|_K:  1.608e-06  alpha:  7.314e-01  linmin: -1.236e-05  t[s]:    949.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell:	Completed after 26 iterations at t[s]:    949.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell:	Completed after 19 iterations at t[s]:    950.59
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.638473  magneticMoment: [ Abs: 0.76959  Tot: -0.26794 ]
	SubspaceRotationAdjust: set factor to 0.0462
ElecMinimize: Iter:  12  G: -1059.040145491764406  |grad|_K:  1.815e-06  alpha:  5.761e-01  linmin:  1.010e-05  t[s]:    951.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell:	Completed after 26 iterations at t[s]:    952.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell:	Completed after 23 iterations at t[s]:    952.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607334  magneticMoment: [ Abs: 0.77149  Tot: -0.25461 ]
	SubspaceRotationAdjust: set factor to 0.0351
ElecMinimize: Iter:  13  G: -1059.040613777215640  |grad|_K:  1.475e-06  alpha:  4.072e-01  linmin:  3.803e-06  t[s]:    953.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell:	Completed after 17 iterations at t[s]:    954.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell:	Completed after 14 iterations at t[s]:    955.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.620123  magneticMoment: [ Abs: 0.77673  Tot: -0.25775 ]
	SubspaceRotationAdjust: set factor to 0.0394
ElecMinimize: Iter:  14  G: -1059.041079974525019  |grad|_K:  1.143e-06  alpha:  6.136e-01  linmin: -1.536e-05  t[s]:    956.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell:	Completed after 19 iterations at t[s]:    956.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell:	Completed after 4 iterations at t[s]:    957.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635540  magneticMoment: [ Abs: 0.77800  Tot: -0.26226 ]
	SubspaceRotationAdjust: set factor to 0.0383
ElecMinimize: Iter:  15  G: -1059.041345821668529  |grad|_K:  9.714e-07  alpha:  5.824e-01  linmin: -7.497e-07  t[s]:    958.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell:	Completed after 23 iterations at t[s]:    959.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell:	Completed after 14 iterations at t[s]:    959.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.622932  magneticMoment: [ Abs: 0.77569  Tot: -0.25636 ]
	SubspaceRotationAdjust: set factor to 0.0302
ElecMinimize: Iter:  16  G: -1059.041507830331284  |grad|_K:  7.485e-07  alpha:  4.922e-01  linmin: -1.247e-05  t[s]:    960.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell:	Completed after 19 iterations at t[s]:    961.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell:	Completed after 8 iterations at t[s]:    961.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634716  magneticMoment: [ Abs: 0.77649  Tot: -0.26036 ]
	SubspaceRotationAdjust: set factor to 0.0263
ElecMinimize: Iter:  17  G: -1059.041594487749535  |grad|_K:  4.963e-07  alpha:  4.429e-01  linmin:  1.875e-05  t[s]:    963.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell:	Completed after 9 iterations at t[s]:    963.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell:	Completed after 3 iterations at t[s]:    964.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635931  magneticMoment: [ Abs: 0.77645  Tot: -0.26047 ]
	SubspaceRotationAdjust: set factor to 0.0289
ElecMinimize: Iter:  18  G: -1059.041639547359409  |grad|_K:  3.456e-07  alpha:  5.246e-01  linmin: -4.434e-05  t[s]:    965.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell:	Completed after 14 iterations at t[s]:    965.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell:	Completed after 0 iterations at t[s]:    966.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631786  magneticMoment: [ Abs: 0.77569  Tot: -0.25862 ]
	SubspaceRotationAdjust: set factor to 0.0264
ElecMinimize: Iter:  19  G: -1059.041661234877665  |grad|_K:  2.586e-07  alpha:  5.194e-01  linmin: -2.117e-04  t[s]:    967.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell:	Completed after 14 iterations at t[s]:    968.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell:	Completed after 0 iterations at t[s]:    968.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634710  magneticMoment: [ Abs: 0.77563  Tot: -0.25958 ]
	SubspaceRotationAdjust: set factor to 0.0242
ElecMinimize: Iter:  20  G: -1059.041672733943415  |grad|_K:  1.799e-07  alpha:  4.897e-01  linmin:  2.787e-04  t[s]:    969.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell:	Completed after 3 iterations at t[s]:    970.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell:	Completed after 0 iterations at t[s]:    970.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634036  magneticMoment: [ Abs: 0.77562  Tot: -0.25921 ]
	SubspaceRotationAdjust: set factor to 0.0277
ElecMinimize: Iter:  21  G: -1059.041679274584112  |grad|_K:  1.399e-07  alpha:  5.821e-01  linmin: -4.348e-04  t[s]:    971.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell:	Completed after 11 iterations at t[s]:    972.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell:	Completed after 0 iterations at t[s]:    972.97
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632477  magneticMoment: [ Abs: 0.77572  Tot: -0.25856 ]
	SubspaceRotationAdjust: set factor to 0.0273
ElecMinimize: Iter:  22  G: -1059.041682557598733  |grad|_K:  1.177e-07  alpha:  4.787e-01  linmin:  1.139e-03  t[s]:    974.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell:	Completed after 8 iterations at t[s]:    974.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell:	Completed after 2 iterations at t[s]:    975.20
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633832  magneticMoment: [ Abs: 0.77618  Tot: -0.25905 ]
	SubspaceRotationAdjust: set factor to 0.0274
ElecMinimize: Iter:  23  G: -1059.041684677329386  |grad|_K:  9.543e-08  alpha:  4.541e-01  linmin: -2.822e-03  t[s]:    976.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell:	Completed after 3 iterations at t[s]:    976.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell:	Completed after 0 iterations at t[s]:    977.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633552  magneticMoment: [ Abs: 0.77667  Tot: -0.25893 ]
	SubspaceRotationAdjust: set factor to 0.035
ElecMinimize: Iter:  24  G: -1059.041686590416020  |grad|_K:  8.543e-08  alpha:  5.639e-01  linmin: -7.891e-04  t[s]:    978.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell:	Completed after 8 iterations at t[s]:    979.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell:	Completed after 0 iterations at t[s]:    979.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631782  magneticMoment: [ Abs: 0.77735  Tot: -0.25822 ]
	SubspaceRotationAdjust: set factor to 0.0388
ElecMinimize: Iter:  25  G: -1059.041688165662663  |grad|_K:  7.856e-08  alpha:  6.036e-01  linmin: -9.343e-04  t[s]:    980.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell:	Completed after 3 iterations at t[s]:    981.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell:	Completed after 0 iterations at t[s]:    981.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630973  magneticMoment: [ Abs: 0.77890  Tot: -0.25787 ]
	SubspaceRotationAdjust: set factor to 0.0466
ElecMinimize: Iter:  26  G: -1059.041689748869430  |grad|_K:  8.544e-08  alpha:  7.098e-01  linmin: -5.778e-04  t[s]:    982.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell:	Completed after 8 iterations at t[s]:    983.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell:	Completed after 3 iterations at t[s]:    984.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631589  magneticMoment: [ Abs: 0.78095  Tot: -0.25811 ]
	SubspaceRotationAdjust: set factor to 0.0479
ElecMinimize: Iter:  27  G: -1059.041691064793895  |grad|_K:  9.302e-08  alpha:  5.114e-01  linmin:  1.362e-05  t[s]:    985.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell:	Completed after 5 iterations at t[s]:    985.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell:	Completed after 0 iterations at t[s]:    986.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630446  magneticMoment: [ Abs: 0.78371  Tot: -0.25773 ]
	SubspaceRotationAdjust: set factor to 0.0532
ElecMinimize: Iter:  28  G: -1059.041692674504247  |grad|_K:  8.985e-08  alpha:  5.330e-01  linmin: -2.013e-04  t[s]:    987.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell:	Completed after 8 iterations at t[s]:    987.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell:	Completed after 3 iterations at t[s]:    988.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.629531  magneticMoment: [ Abs: 0.78606  Tot: -0.25743 ]
	SubspaceRotationAdjust: set factor to 0.0545
ElecMinimize: Iter:  29  G: -1059.041693778285435  |grad|_K:  9.618e-08  alpha:  3.983e-01  linmin: -1.925e-04  t[s]:    989.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell:	Completed after 9 iterations at t[s]:    990.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell:	Completed after 3 iterations at t[s]:    990.76
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631031  magneticMoment: [ Abs: 0.78887  Tot: -0.25808 ]
	SubspaceRotationAdjust: set factor to 0.0498
ElecMinimize: Iter:  30  G: -1059.041694790892279  |grad|_K:  8.483e-08  alpha:  3.114e-01  linmin:  3.105e-04  t[s]:    991.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell:	Completed after 3 iterations at t[s]:    992.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell:	Completed after 0 iterations at t[s]:    993.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631368  magneticMoment: [ Abs: 0.79240  Tot: -0.25827 ]
	SubspaceRotationAdjust: set factor to 0.0612
ElecMinimize: Iter:  31  G: -1059.041695805829249  |grad|_K:  7.155e-08  alpha:  4.137e-01  linmin: -3.628e-04  t[s]:    994.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell:	Completed after 8 iterations at t[s]:    994.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell:	Completed after 0 iterations at t[s]:    995.30
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630210  magneticMoment: [ Abs: 0.79510  Tot: -0.25783 ]
	SubspaceRotationAdjust: set factor to 0.0553
ElecMinimize: Iter:  32  G: -1059.041696494054577  |grad|_K:  6.801e-08  alpha:  3.744e-01  linmin:  1.033e-04  t[s]:    996.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell:	Completed after 3 iterations at t[s]:    996.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell:	Completed after 0 iterations at t[s]:    997.58
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630457  magneticMoment: [ Abs: 0.79825  Tot: -0.25795 ]
	SubspaceRotationAdjust: set factor to 0.0685
ElecMinimize: Iter:  33  G: -1059.041697139739426  |grad|_K:  5.680e-08  alpha:  4.026e-01  linmin: -2.439e-04  t[s]:    998.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell:	Completed after 8 iterations at t[s]:    999.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell:	Completed after 0 iterations at t[s]:    999.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631308  magneticMoment: [ Abs: 0.80065  Tot: -0.25832 ]
	SubspaceRotationAdjust: set factor to 0.0643
ElecMinimize: Iter:  34  G: -1059.041697543088276  |grad|_K:  6.669e-08  alpha:  3.541e-01  linmin:  5.891e-06  t[s]:   1000.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell:	Completed after 8 iterations at t[s]:   1001.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell:	Completed after 0 iterations at t[s]:   1001.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630666  magneticMoment: [ Abs: 0.80335  Tot: -0.25812 ]
	SubspaceRotationAdjust: set factor to 0.0582
ElecMinimize: Iter:  35  G: -1059.041697939061578  |grad|_K:  5.562e-08  alpha:  2.512e-01  linmin:  1.208e-03  t[s]:   1003.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell:	Completed after 2 iterations at t[s]:   1003.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell:	Completed after 0 iterations at t[s]:   1004.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631145  magneticMoment: [ Abs: 0.80651  Tot: -0.25839 ]
	SubspaceRotationAdjust: set factor to 0.0723
ElecMinimize: Iter:  36  G: -1059.041698276262196  |grad|_K:  4.557e-08  alpha:  3.229e-01  linmin: -2.186e-03  t[s]:   1005.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell:	Completed after 3 iterations at t[s]:   1005.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell:	Completed after 0 iterations at t[s]:   1006.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631472  magneticMoment: [ Abs: 0.80949  Tot: -0.25857 ]
	SubspaceRotationAdjust: set factor to 0.0822
ElecMinimize: Iter:  37  G: -1059.041698605275769  |grad|_K:  4.470e-08  alpha:  3.743e-01  linmin: -2.925e-03  t[s]:   1007.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell:	Completed after 3 iterations at t[s]:   1008.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell:	Completed after 0 iterations at t[s]:   1008.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630575  magneticMoment: [ Abs: 0.81303  Tot: -0.25825 ]
	SubspaceRotationAdjust: set factor to 0.098
ElecMinimize: Iter:  38  G: -1059.041698956646087  |grad|_K:  4.698e-08  alpha:  4.226e-01  linmin: -8.802e-04  t[s]:   1009.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell:	Completed after 3 iterations at t[s]:   1010.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell:	Completed after 0 iterations at t[s]:   1010.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.629962  magneticMoment: [ Abs: 0.81691  Tot: -0.25810 ]
	SubspaceRotationAdjust: set factor to 0.0745
ElecMinimize: Iter:  39  G: -1059.041699253598154  |grad|_K:  7.290e-08  alpha:  3.624e-01  linmin:  1.020e-04  t[s]:   1011.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell:	Completed after 8 iterations at t[s]:   1012.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell:	Completed after 4 iterations at t[s]:   1013.07
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631003  magneticMoment: [ Abs: 0.82150  Tot: -0.25871 ]
	SubspaceRotationAdjust: set factor to 0.079
ElecMinimize: Iter:  40  G: -1059.041699558592200  |grad|_K:  5.692e-08  alpha:  1.542e-01  linmin:  1.088e-03  t[s]:   1014.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell:	Completed after 3 iterations at t[s]:   1014.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell:	Completed after 0 iterations at t[s]:   1015.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631799  magneticMoment: [ Abs: 0.82653  Tot: -0.25926 ]
	SubspaceRotationAdjust: set factor to 0.0984
ElecMinimize: Iter:  41  G: -1059.041699852655711  |grad|_K:  5.306e-08  alpha:  2.451e-01  linmin: -3.824e-03  t[s]:   1016.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell:	Completed after 3 iterations at t[s]:   1016.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell:	Completed after 0 iterations at t[s]:   1017.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632032  magneticMoment: [ Abs: 0.83175  Tot: -0.25960 ]
	SubspaceRotationAdjust: set factor to 0.0911
ElecMinimize: Iter:  42  G: -1059.041700200417154  |grad|_K:  5.755e-08  alpha:  2.627e-01  linmin: -3.284e-03  t[s]:   1018.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell:	Completed after 8 iterations at t[s]:   1019.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell:	Completed after 4 iterations at t[s]:   1019.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631173  magneticMoment: [ Abs: 0.83513  Tot: -0.25935 ]
	SubspaceRotationAdjust: set factor to 0.0787
ElecMinimize: Iter:  43  G: -1059.041700367291241  |grad|_K:  7.151e-08  alpha:  1.426e-01  linmin:  7.922e-04  t[s]:   1020.74
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell:	Completed after 2 iterations at t[s]:   1021.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell:	Completed after 0 iterations at t[s]:   1021.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630492  magneticMoment: [ Abs: 0.84114  Tot: -0.25925 ]
	SubspaceRotationAdjust: set factor to 0.0833
ElecMinimize: Iter:  44  G: -1059.041700642449541  |grad|_K:  7.603e-08  alpha:  1.619e-01  linmin: -8.540e-04  t[s]:   1022.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell:	Completed after 5 iterations at t[s]:   1023.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell:	Completed after 2 iterations at t[s]:   1024.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630739  magneticMoment: [ Abs: 0.84699  Tot: -0.25954 ]
	SubspaceRotationAdjust: set factor to 0.102
ElecMinimize: Iter:  45  G: -1059.041700912359374  |grad|_K:  6.662e-08  alpha:  1.360e-01  linmin: -6.304e-04  t[s]:   1025.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell:	Completed after 7 iterations at t[s]:   1025.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell:	Completed after 0 iterations at t[s]:   1026.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631351  magneticMoment: [ Abs: 0.85168  Tot: -0.26001 ]
	SubspaceRotationAdjust: set factor to 0.103
ElecMinimize: Iter:  46  G: -1059.041701131941409  |grad|_K:  7.628e-08  alpha:  1.332e-01  linmin: -9.436e-04  t[s]:   1027.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell:	Completed after 1 iterations at t[s]:   1027.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell:	Completed after 3 iterations at t[s]:   1028.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631524  magneticMoment: [ Abs: 0.86148  Tot: -0.26065 ]
	SubspaceRotationAdjust: set factor to 0.109
ElecMinimize: Iter:  47  G: -1059.041701544578473  |grad|_K:  8.171e-08  alpha:  2.003e-01  linmin:  6.228e-04  t[s]:   1029.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell:	Completed after 4 iterations at t[s]:   1030.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell:	Completed after 2 iterations at t[s]:   1030.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630906  magneticMoment: [ Abs: 0.87044  Tot: -0.26097 ]
	SubspaceRotationAdjust: set factor to 0.126
ElecMinimize: Iter:  48  G: -1059.041701871330361  |grad|_K:  8.407e-08  alpha:  1.499e-01  linmin:  6.232e-04  t[s]:   1031.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell:	Completed after 8 iterations at t[s]:   1032.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell:	Completed after 0 iterations at t[s]:   1032.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630724  magneticMoment: [ Abs: 0.88032  Tot: -0.26154 ]
	SubspaceRotationAdjust: set factor to 0.141
ElecMinimize: Iter:  49  G: -1059.041702207096705  |grad|_K:  1.017e-07  alpha:  1.466e-01  linmin: -4.538e-06  t[s]:   1033.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell:	Completed after 7 iterations at t[s]:   1034.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell:	Completed after 2 iterations at t[s]:   1035.04
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631854  magneticMoment: [ Abs: 0.89218  Tot: -0.26280 ]
	SubspaceRotationAdjust: set factor to 0.169
ElecMinimize: Iter:  50  G: -1059.041702624573418  |grad|_K:  9.341e-08  alpha:  1.164e-01  linmin:  3.552e-04  t[s]:   1035.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell:	Completed after 5 iterations at t[s]:   1036.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell:	Completed after 0 iterations at t[s]:   1037.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633019  magneticMoment: [ Abs: 0.90446  Tot: -0.26407 ]
	SubspaceRotationAdjust: set factor to 0.153
ElecMinimize: Iter:  51  G: -1059.041703056088863  |grad|_K:  1.051e-07  alpha:  1.443e-01  linmin: -9.717e-04  t[s]:   1038.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell:	Completed after 8 iterations at t[s]:   1038.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell:	Completed after 0 iterations at t[s]:   1039.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632865  magneticMoment: [ Abs: 0.91717  Tot: -0.26479 ]
	SubspaceRotationAdjust: set factor to 0.134
ElecMinimize: Iter:  52  G: -1059.041703552451736  |grad|_K:  1.231e-07  alpha:  1.215e-01  linmin: -3.708e-04  t[s]:   1040.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell:	Completed after 9 iterations at t[s]:   1040.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell:	Completed after 4 iterations at t[s]:   1041.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.631356  magneticMoment: [ Abs: 0.92720  Tot: -0.26477 ]
	SubspaceRotationAdjust: set factor to 0.125
ElecMinimize: Iter:  53  G: -1059.041703953409069  |grad|_K:  9.392e-08  alpha:  7.015e-02  linmin:  5.183e-04  t[s]:   1042.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell:	Completed after 2 iterations at t[s]:   1042.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell:	Completed after 3 iterations at t[s]:   1043.47
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.629935  magneticMoment: [ Abs: 0.94150  Tot: -0.26514 ]
	SubspaceRotationAdjust: set factor to 0.113
ElecMinimize: Iter:  54  G: -1059.041704429858783  |grad|_K:  1.205e-07  alpha:  1.648e-01  linmin: -1.684e-04  t[s]:   1044.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell:	Completed after 2 iterations at t[s]:   1045.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell:	Completed after 0 iterations at t[s]:   1045.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.630369  magneticMoment: [ Abs: 0.96575  Tot: -0.26718 ]
	SubspaceRotationAdjust: set factor to 0.133
ElecMinimize: Iter:  55  G: -1059.041705269528393  |grad|_K:  1.141e-07  alpha:  1.619e-01  linmin: -1.212e-04  t[s]:   1046.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell:	Completed after 8 iterations at t[s]:   1047.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell:	Completed after 2 iterations at t[s]:   1047.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632346  magneticMoment: [ Abs: 0.98369  Tot: -0.26956 ]
	SubspaceRotationAdjust: set factor to 0.129
ElecMinimize: Iter:  56  G: -1059.041705870981104  |grad|_K:  1.070e-07  alpha:  1.287e-01  linmin:  4.083e-04  t[s]:   1048.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell:	Completed after 3 iterations at t[s]:   1049.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell:	Completed after 3 iterations at t[s]:   1049.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633871  magneticMoment: [ Abs: 1.00522  Tot: -0.27220 ]
	SubspaceRotationAdjust: set factor to 0.142
ElecMinimize: Iter:  57  G: -1059.041706491760579  |grad|_K:  1.242e-07  alpha:  1.730e-01  linmin:  4.789e-04  t[s]:   1050.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell:	Completed after 9 iterations at t[s]:   1051.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell:	Completed after 4 iterations at t[s]:   1051.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633397  magneticMoment: [ Abs: 1.02199  Tot: -0.27352 ]
	SubspaceRotationAdjust: set factor to 0.162
ElecMinimize: Iter:  58  G: -1059.041707005698981  |grad|_K:  1.117e-07  alpha:  1.020e-01  linmin:  2.817e-04  t[s]:   1052.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell:	Completed after 3 iterations at t[s]:   1053.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell:	Completed after 0 iterations at t[s]:   1054.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.632940  magneticMoment: [ Abs: 1.04110  Tot: -0.27512 ]
	SubspaceRotationAdjust: set factor to 0.212
ElecMinimize: Iter:  59  G: -1059.041707643317068  |grad|_K:  1.077e-07  alpha:  1.479e-01  linmin: -5.361e-04  t[s]:   1055.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell:	Completed after 8 iterations at t[s]:   1055.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell:	Completed after 3 iterations at t[s]:   1056.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633184  magneticMoment: [ Abs: 1.05405  Tot: -0.27649 ]
	SubspaceRotationAdjust: set factor to 0.232
ElecMinimize: Iter:  60  G: -1059.041708088155929  |grad|_K:  1.008e-07  alpha:  1.104e-01  linmin: -2.882e-04  t[s]:   1057.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell:	Completed after 8 iterations at t[s]:   1057.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell:	Completed after 0 iterations at t[s]:   1058.24
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634224  magneticMoment: [ Abs: 1.06515  Tot: -0.27807 ]
	SubspaceRotationAdjust: set factor to 0.205
ElecMinimize: Iter:  61  G: -1059.041708478501278  |grad|_K:  1.210e-07  alpha:  1.050e-01  linmin:  3.414e-04  t[s]:   1059.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell:	Completed after 3 iterations at t[s]:   1059.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell:	Completed after 0 iterations at t[s]:   1060.33
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633850  magneticMoment: [ Abs: 1.08369  Tot: -0.27980 ]
	SubspaceRotationAdjust: set factor to 0.207
ElecMinimize: Iter:  62  G: -1059.041709059220693  |grad|_K:  1.080e-07  alpha:  1.196e-01  linmin: -8.056e-05  t[s]:   1061.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell:	Completed after 9 iterations at t[s]:   1061.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell:	Completed after 5 iterations at t[s]:   1062.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633025  magneticMoment: [ Abs: 1.09114  Tot: -0.28023 ]
	SubspaceRotationAdjust: set factor to 0.173
ElecMinimize: Iter:  63  G: -1059.041709291612278  |grad|_K:  9.251e-08  alpha:  5.915e-02  linmin:  9.744e-04  t[s]:   1063.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell:	Completed after 2 iterations at t[s]:   1063.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell:	Completed after 2 iterations at t[s]:   1064.57
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633471  magneticMoment: [ Abs: 1.10270  Tot: -0.28193 ]
	SubspaceRotationAdjust: set factor to 0.233
ElecMinimize: Iter:  64  G: -1059.041709627146702  |grad|_K:  8.146e-08  alpha:  1.225e-01  linmin: -5.710e-04  t[s]:   1065.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell:	Completed after 5 iterations at t[s]:   1066.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell:	Completed after 0 iterations at t[s]:   1066.66
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634792  magneticMoment: [ Abs: 1.11237  Tot: -0.28399 ]
	SubspaceRotationAdjust: set factor to 0.229
ElecMinimize: Iter:  65  G: -1059.041709962717960  |grad|_K:  8.579e-08  alpha:  1.351e-01  linmin: -8.428e-04  t[s]:   1067.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell:	Completed after 5 iterations at t[s]:   1068.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell:	Completed after 0 iterations at t[s]:   1068.74
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635139  magneticMoment: [ Abs: 1.12076  Tot: -0.28560 ]
	SubspaceRotationAdjust: set factor to 0.261
ElecMinimize: Iter:  66  G: -1059.041710281791438  |grad|_K:  7.693e-08  alpha:  1.157e-01  linmin: -7.048e-05  t[s]:   1069.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell:	Completed after 6 iterations at t[s]:   1070.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell:	Completed after 2 iterations at t[s]:   1070.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634141  magneticMoment: [ Abs: 1.12557  Tot: -0.28602 ]
	SubspaceRotationAdjust: set factor to 0.221
ElecMinimize: Iter:  67  G: -1059.041710472504292  |grad|_K:  7.028e-08  alpha:  8.873e-02  linmin:  1.112e-03  t[s]:   1071.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell:	Completed after 0 iterations at t[s]:   1072.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell:	Completed after 2 iterations at t[s]:   1072.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633826  magneticMoment: [ Abs: 1.13413  Tot: -0.28760 ]
	SubspaceRotationAdjust: set factor to 0.237
ElecMinimize: Iter:  68  G: -1059.041710716772968  |grad|_K:  6.922e-08  alpha:  1.838e-01  linmin:  7.552e-04  t[s]:   1073.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell:	Completed after 7 iterations at t[s]:   1074.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell:	Completed after 3 iterations at t[s]:   1075.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634525  magneticMoment: [ Abs: 1.13912  Tot: -0.28901 ]
	SubspaceRotationAdjust: set factor to 0.223
ElecMinimize: Iter:  69  G: -1059.041710880262826  |grad|_K:  6.937e-08  alpha:  1.050e-01  linmin:  6.266e-04  t[s]:   1076.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell:	Completed after 4 iterations at t[s]:   1076.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell:	Completed after 0 iterations at t[s]:   1077.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634248  magneticMoment: [ Abs: 1.14362  Tot: -0.28994 ]
	SubspaceRotationAdjust: set factor to 0.3
ElecMinimize: Iter:  70  G: -1059.041711029759654  |grad|_K:  5.381e-08  alpha:  9.536e-02  linmin: -3.566e-05  t[s]:   1078.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell:	Completed after 7 iterations at t[s]:   1078.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell:	Completed after 0 iterations at t[s]:   1079.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633788  magneticMoment: [ Abs: 1.14502  Tot: -0.29012 ]
	SubspaceRotationAdjust: set factor to 0.19
ElecMinimize: Iter:  71  G: -1059.041711076714819  |grad|_K:  9.343e-08  alpha:  5.671e-02  linmin:  1.864e-03  t[s]:   1080.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell:	Completed after 0 iterations at t[s]:   1080.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell:	Completed after 0 iterations at t[s]:   1081.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.633784  magneticMoment: [ Abs: 1.14922  Tot: -0.29146 ]
	SubspaceRotationAdjust: set factor to 0.131
ElecMinimize: Iter:  72  G: -1059.041711216960266  |grad|_K:  7.776e-08  alpha:  5.727e-02  linmin: -1.417e-04  t[s]:   1082.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell:	Completed after 7 iterations at t[s]:   1082.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell:	Completed after 3 iterations at t[s]:   1083.52
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.634226  magneticMoment: [ Abs: 1.15064  Tot: -0.29217 ]
	SubspaceRotationAdjust: set factor to 0.143
ElecMinimize: Iter:  73  G: -1059.041711241194207  |grad|_K:  4.984e-08  alpha:  2.840e-02  linmin:  2.182e-04  t[s]:   1084.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell:	Completed after 0 iterations at t[s]:   1085.03
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell:	Completed after 1 iterations at t[s]:   1085.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell:	Completed after 5 iterations at t[s]:   1086.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635175  magneticMoment: [ Abs: 1.15405  Tot: -0.29409 ]
	SubspaceRotationAdjust: set factor to 0.1
ElecMinimize: Iter:  74  G: -1059.041711320698596  |grad|_K:  7.379e-08  alpha:  1.912e-01  linmin:  4.624e-03  t[s]:   1087.19
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 2.347e-06

Computing DFT-D3 correction:
# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985
# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885
# coordination-number N 1.063
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.09
EvdW_6 =   -0.120252
EvdW_8 =   -0.212296

# Ionic positions in cartesian coordinates:
ion C  15.514316001894597   8.970123129762159  29.558312095948896 1
ion C   6.490219617469921   0.179924503446664  23.700279054603058 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.342568902055509   9.006755104892479  29.245058771746411 1
ion C   0.310765447703747   0.179715888703825  23.430628645788417 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.466836402957149   3.603072427687116  29.244594783495458 1
ion C   9.567613682706703   5.531799612382717  23.973639578121212 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.229228594682791   3.601902982706142  28.978791266335367 1
ion C   3.394045946629097   5.534955348954745  23.700236659645451 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.138885337859637   0.020029624912157  31.031419960699917 1
ion Hf  12.536535715897767   7.248567987483656  26.578916564265295 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.029251307957011   0.016385705664695  30.766528396992321 1
ion Hf   6.389009177532853   7.247538083938847  26.313026972329496 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.262706635088854   5.355974022041572  31.500671201854455 1
ion Hf   9.468651669990493   1.921023514278732  26.312859264558234 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.429210456154337   5.310587066922561  31.570664548152269 1
ion Hf   3.295984826268664   1.905571831260434  26.011447044604285 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.253761144283585   5.349968491481559  35.371344415876393 1

# Forces in Cartesian coordinates:
force C  -0.000341146556074  -0.000169778693963   0.009139288963448 1
force C   0.000150476603446  -0.000126422112941   0.002140597485332 1
force C   0.000168356017674   0.000097935447509  -0.003551792713582 0
force C   0.000162066164799   0.000093559380675  -0.003978436905450 0
force C  -0.001087814212240  -0.000630777799850   0.023802156317074 0
force C   0.000064497720986   0.005164250476068   0.004620663040566 1
force C  -0.000313357336137  -0.000189986866875   0.002279991430778 1
force C   0.000213544278634   0.000122374050929  -0.003561527872994 0
force C   0.000160641425786  -0.000101171497619  -0.003792874690408 0
force C  -0.001046542631177  -0.000604171969733   0.023843557552560 0
force C   0.004490782556516  -0.002538322627376   0.004722684202482 1
force C  -0.000163457467941  -0.000088420491916   0.003208131603498 1
force C   0.000211256869059   0.000123364591664  -0.003563239961431 0
force C  -0.000007433657314   0.000189420718728  -0.003791920069986 0
force C  -0.001025637041701  -0.000593337818450   0.023643357593899 0
force C  -0.004816136003423  -0.002842733503422   0.004549676535400 1
force C  -0.000034812838480   0.000198684579589   0.002158680190135 1
force C   0.000160277003808   0.000091129480690  -0.003283644729933 0
force C   0.000318159796522   0.000183689193245  -0.003765554225236 0
force C  -0.001090390837110  -0.000627569938863   0.023803790338613 0
force Hf  -0.003926943189219   0.002219961352349   0.003340610639555 1
force Hf  -0.000958557116907  -0.000590066235868   0.003262937336979 1
force Hf   0.000486202157801   0.000274940498664  -0.002017012052352 0
force Hf  -0.000521476437759  -0.000132386326456   0.011921350425621 0
force Hf   0.001128534594091   0.000652334812533  -0.023590977874135 0
force Hf   0.003447619794544   0.002055557116304   0.003710218788928 1
force Hf   0.000727428390593  -0.000492340834828   0.002907384016297 1
force Hf   0.000506317404342  -0.000052843943858  -0.003261235431240 0
force Hf  -0.000263033851867  -0.000151385018254   0.011993895084714 0
force Hf   0.001259232181634   0.000656309426561  -0.023671171952119 0
force Hf   0.001473985633036   0.000769880528144  -0.000488920571617 1
force Hf  -0.000056559106619   0.000886323854085   0.002989082040766 1
force Hf   0.000212229406287   0.000471380261246  -0.003256595700819 0
force Hf  -0.000373816423763  -0.000216285160724   0.012278762322731 0
force Hf   0.001196330067581   0.000764048419561  -0.023671381466197 0
force Hf  -0.000075662414323  -0.004527073287259   0.003375574165341 1
force Hf  -0.000155271056298  -0.000055959955215   0.002283393108711 1
force Hf   0.000772198311221   0.000451174432904  -0.003242028658709 0
force Hf  -0.000375091388661  -0.000385117801847   0.011920389544981 0
force Hf   0.001174940782750   0.000680140752028  -0.023385840284476 0
force N  -0.000288483901921  -0.000265045426218  -0.049345544371536 1

# Energy components:
   A_diel =       -0.6017999088258488
   Eewald =    38747.6436483572615543
       EH =    39727.2466259735301719
     Eloc =   -79543.9370673291268758
      Enl =     -270.1374359284492357
     EvdW =       -0.3325479994262917
      Exc =     -796.6218297879697730
 Exc_core =      594.6254758271419405
       KE =      421.2131575782876212
  MuShift =       -0.0087621959431202
-------------------------------------
     Etot =    -1120.9105354135226662
       TS =        0.0018592357082178
-------------------------------------
        F =    -1120.9123946492309187
      muN =      -61.8706833285322375
-------------------------------------
        G =    -1059.0417113206985960

IonicMinimize: Iter:   2  G: -1059.041711320698596  |grad|_K:  7.443e-03  alpha:  7.957e-02  linmin: -5.544e-01  t[s]:   1093.94

#--- Lowdin population analysis ---
# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201
# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175
# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117
# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005
# oxidation-state N -0.958
# magnetic-moments N -0.030


Computing DFT-D3 correction:
# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985
# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885
# coordination-number N 1.070
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.08
EvdW_6 =   -0.120254
EvdW_8 =   -0.212354
Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell:	Completed after 26 iterations at t[s]:   1096.03
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.635175  magneticMoment: [ Abs: 1.14761  Tot: -0.30142 ]
ElecMinimize: Iter:   0  G: -1058.983290866418884  |grad|_K:  1.811e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell:	Completed after 34 iterations at t[s]:   1097.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell:	Completed after 32 iterations at t[s]:   1098.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.576314  magneticMoment: [ Abs: 1.07927  Tot: -0.27960 ]
	SubspaceRotationAdjust: set factor to 0.0842
ElecMinimize: Iter:   1  G: -1059.037488505145575  |grad|_K:  8.177e-06  alpha:  4.754e-01  linmin:  8.501e-04  t[s]:   1099.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell:	Completed after 34 iterations at t[s]:   1099.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell:	Completed after 33 iterations at t[s]:   1100.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.702777  magneticMoment: [ Abs: 1.11560  Tot: -0.34818 ]
	SubspaceRotationAdjust: set factor to 0.0559
ElecMinimize: Iter:   2  G: -1059.041037789542088  |grad|_K:  4.523e-06  alpha:  1.350e-01  linmin: -5.732e-03  t[s]:   1101.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell:	Completed after 18 iterations at t[s]:   1102.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell:	Completed after 26 iterations at t[s]:   1102.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.669785  magneticMoment: [ Abs: 1.14676  Tot: -0.32683 ]
	SubspaceRotationAdjust: set factor to 0.0726
ElecMinimize: Iter:   3  G: -1059.043946725692876  |grad|_K:  2.720e-06  alpha:  3.735e-01  linmin:  1.614e-03  t[s]:   1103.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell:	Completed after 27 iterations at t[s]:   1104.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell:	Completed after 18 iterations at t[s]:   1104.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.605125  magneticMoment: [ Abs: 1.13488  Tot: -0.28996 ]
	SubspaceRotationAdjust: set factor to 0.0615
ElecMinimize: Iter:   4  G: -1059.044759959003386  |grad|_K:  2.521e-06  alpha:  3.212e-01  linmin: -2.515e-04  t[s]:   1105.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell:	Completed after 26 iterations at t[s]:   1106.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell:	Completed after 14 iterations at t[s]:   1107.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.629965  magneticMoment: [ Abs: 1.12917  Tot: -0.30126 ]
	SubspaceRotationAdjust: set factor to 0.0569
ElecMinimize: Iter:   5  G: -1059.045366306774440  |grad|_K:  1.290e-06  alpha:  2.723e-01  linmin:  5.032e-05  t[s]:   1108.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell:	Completed after 18 iterations at t[s]:   1108.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell:	Completed after 19 iterations at t[s]:   1109.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.646165  magneticMoment: [ Abs: 1.13678  Tot: -0.31041 ]
	SubspaceRotationAdjust: set factor to 0.0587
ElecMinimize: Iter:   6  G: -1059.045746640214702  |grad|_K:  1.282e-06  alpha:  6.587e-01  linmin:  2.012e-04  t[s]:   1110.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell:	Completed after 26 iterations at t[s]:   1110.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell:	Completed after 25 iterations at t[s]:   1111.45
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.618896  magneticMoment: [ Abs: 1.13692  Tot: -0.29610 ]
	SubspaceRotationAdjust: set factor to 0.046
ElecMinimize: Iter:   7  G: -1059.045927707960118  |grad|_K:  1.111e-06  alpha:  3.181e-01  linmin: -7.518e-06  t[s]:   1112.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell:	Completed after 17 iterations at t[s]:   1113.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell:	Completed after 15 iterations at t[s]:   1113.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.621398  magneticMoment: [ Abs: 1.14049  Tot: -0.29625 ]
	SubspaceRotationAdjust: set factor to 0.0577
ElecMinimize: Iter:   8  G: -1059.046150147919661  |grad|_K:  7.898e-07  alpha:  5.166e-01  linmin: -1.383e-05  t[s]:   1114.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell:	Completed after 19 iterations at t[s]:   1115.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell:	Completed after 9 iterations at t[s]:   1115.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.627312  magneticMoment: [ Abs: 1.14101  Tot: -0.29860 ]
	SubspaceRotationAdjust: set factor to 0.0611
ElecMinimize: Iter:   9  G: -1059.046281541032158  |grad|_K:  7.886e-07  alpha:  6.033e-01  linmin: -1.173e-06  t[s]:   1116.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell:	Completed after 25 iterations at t[s]:   1117.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell:	Completed after 19 iterations at t[s]:   1117.97
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610544  magneticMoment: [ Abs: 1.13996  Tot: -0.28995 ]
	SubspaceRotationAdjust: set factor to 0.0514
ElecMinimize: Iter:  10  G: -1059.046360169258378  |grad|_K:  7.438e-07  alpha:  3.617e-01  linmin:  1.459e-05  t[s]:   1118.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell:	Completed after 17 iterations at t[s]:   1119.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell:	Completed after 14 iterations at t[s]:   1120.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.620312  magneticMoment: [ Abs: 1.14536  Tot: -0.29545 ]
	SubspaceRotationAdjust: set factor to 0.0549
ElecMinimize: Iter:  11  G: -1059.046471522304273  |grad|_K:  6.043e-07  alpha:  5.757e-01  linmin: -7.169e-05  t[s]:   1121.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell:	Completed after 11 iterations at t[s]:   1121.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell:	Completed after 3 iterations at t[s]:   1122.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.622948  magneticMoment: [ Abs: 1.14492  Tot: -0.29651 ]
	SubspaceRotationAdjust: set factor to 0.0625
ElecMinimize: Iter:  12  G: -1059.046555898732322  |grad|_K:  5.579e-07  alpha:  6.585e-01  linmin: -9.011e-06  t[s]:   1123.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell:	Completed after 19 iterations at t[s]:   1123.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell:	Completed after 8 iterations at t[s]:   1124.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611818  magneticMoment: [ Abs: 1.14114  Tot: -0.29055 ]
	SubspaceRotationAdjust: set factor to 0.055
ElecMinimize: Iter:  13  G: -1059.046617068089290  |grad|_K:  6.230e-07  alpha:  5.613e-01  linmin:  9.275e-05  t[s]:   1125.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell:	Completed after 23 iterations at t[s]:   1126.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell:	Completed after 14 iterations at t[s]:   1126.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624588  magneticMoment: [ Abs: 1.14204  Tot: -0.29730 ]
	SubspaceRotationAdjust: set factor to 0.0422
ElecMinimize: Iter:  14  G: -1059.046665683298897  |grad|_K:  5.002e-07  alpha:  3.642e-01  linmin: -1.129e-05  t[s]:   1127.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell:	Completed after 11 iterations at t[s]:   1128.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell:	Completed after 9 iterations at t[s]:   1128.76
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.623529  magneticMoment: [ Abs: 1.14213  Tot: -0.29718 ]
	SubspaceRotationAdjust: set factor to 0.0434
ElecMinimize: Iter:  15  G: -1059.046712930883132  |grad|_K:  3.616e-07  alpha:  5.417e-01  linmin:  4.912e-05  t[s]:   1129.85
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell:	Completed after 11 iterations at t[s]:   1130.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell:	Completed after 3 iterations at t[s]:   1130.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.621661  magneticMoment: [ Abs: 1.14044  Tot: -0.29627 ]
	SubspaceRotationAdjust: set factor to 0.0451
ElecMinimize: Iter:  16  G: -1059.046742215504537  |grad|_K:  3.016e-07  alpha:  6.445e-01  linmin: -7.410e-05  t[s]:   1132.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell:	Completed after 14 iterations at t[s]:   1132.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell:	Completed after 9 iterations at t[s]:   1133.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.626854  magneticMoment: [ Abs: 1.13960  Tot: -0.29895 ]
	SubspaceRotationAdjust: set factor to 0.0366
ElecMinimize: Iter:  17  G: -1059.046758241778662  |grad|_K:  2.437e-07  alpha:  5.002e-01  linmin:  1.387e-04  t[s]:   1134.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell:	Completed after 14 iterations at t[s]:   1134.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell:	Completed after 5 iterations at t[s]:   1135.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.623587  magneticMoment: [ Abs: 1.13841  Tot: -0.29738 ]
	SubspaceRotationAdjust: set factor to 0.0295
ElecMinimize: Iter:  18  G: -1059.046766704584570  |grad|_K:  1.632e-07  alpha:  4.124e-01  linmin:  1.334e-04  t[s]:   1136.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell:	Completed after 5 iterations at t[s]:   1137.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell:	Completed after 3 iterations at t[s]:   1137.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624877  magneticMoment: [ Abs: 1.13790  Tot: -0.29823 ]
	SubspaceRotationAdjust: set factor to 0.0327
ElecMinimize: Iter:  19  G: -1059.046772188056593  |grad|_K:  1.114e-07  alpha:  5.953e-01  linmin:  7.251e-05  t[s]:   1138.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell:	Completed after 8 iterations at t[s]:   1139.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell:	Completed after 0 iterations at t[s]:   1139.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625924  magneticMoment: [ Abs: 1.13743  Tot: -0.29888 ]
	SubspaceRotationAdjust: set factor to 0.0334
ElecMinimize: Iter:  20  G: -1059.046774623068586  |grad|_K:  8.709e-08  alpha:  5.650e-01  linmin: -3.649e-04  t[s]:   1141.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell:	Completed after 8 iterations at t[s]:   1141.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell:	Completed after 0 iterations at t[s]:   1142.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624595  magneticMoment: [ Abs: 1.13682  Tot: -0.29831 ]
	SubspaceRotationAdjust: set factor to 0.0303
ElecMinimize: Iter:  21  G: -1059.046775976102936  |grad|_K:  7.066e-08  alpha:  5.055e-01  linmin:  9.523e-04  t[s]:   1143.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell:	Completed after 3 iterations at t[s]:   1143.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell:	Completed after 0 iterations at t[s]:   1144.34
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624933  magneticMoment: [ Abs: 1.13650  Tot: -0.29856 ]
	SubspaceRotationAdjust: set factor to 0.0369
ElecMinimize: Iter:  22  G: -1059.046776897218251  |grad|_K:  5.053e-08  alpha:  5.414e-01  linmin: -1.715e-03  t[s]:   1145.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell:	Completed after 3 iterations at t[s]:   1145.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell:	Completed after 0 iterations at t[s]:   1146.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625374  magneticMoment: [ Abs: 1.13624  Tot: -0.29886 ]
	SubspaceRotationAdjust: set factor to 0.0417
ElecMinimize: Iter:  23  G: -1059.046777453737604  |grad|_K:  4.461e-08  alpha:  5.890e-01  linmin: -2.201e-03  t[s]:   1147.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell:	Completed after 2 iterations at t[s]:   1148.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell:	Completed after 0 iterations at t[s]:   1148.78
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624709  magneticMoment: [ Abs: 1.13564  Tot: -0.29867 ]
	SubspaceRotationAdjust: set factor to 0.0512
ElecMinimize: Iter:  24  G: -1059.046778011033894  |grad|_K:  4.496e-08  alpha:  7.478e-01  linmin: -9.803e-04  t[s]:   1149.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell:	Completed after 8 iterations at t[s]:   1150.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell:	Completed after 4 iterations at t[s]:   1150.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624084  magneticMoment: [ Abs: 1.13525  Tot: -0.29847 ]
	SubspaceRotationAdjust: set factor to 0.0452
ElecMinimize: Iter:  25  G: -1059.046778231085455  |grad|_K:  6.285e-08  alpha:  3.854e-01  linmin:  3.745e-04  t[s]:   1152.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell:	Completed after 6 iterations at t[s]:   1152.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell:	Completed after 3 iterations at t[s]:   1153.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624676  magneticMoment: [ Abs: 1.13491  Tot: -0.29895 ]
	SubspaceRotationAdjust: set factor to 0.0651
ElecMinimize: Iter:  26  G: -1059.046778566549619  |grad|_K:  4.883e-08  alpha:  2.590e-01  linmin:  1.695e-04  t[s]:   1154.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell:	Completed after 3 iterations at t[s]:   1154.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell:	Completed after 3 iterations at t[s]:   1155.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625680  magneticMoment: [ Abs: 1.13473  Tot: -0.29961 ]
	SubspaceRotationAdjust: set factor to 0.0591
ElecMinimize: Iter:  27  G: -1059.046778791964471  |grad|_K:  5.575e-08  alpha:  3.336e-01  linmin:  1.602e-03  t[s]:   1156.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell:	Completed after 2 iterations at t[s]:   1157.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell:	Completed after 0 iterations at t[s]:   1157.66
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625348  magneticMoment: [ Abs: 1.13422  Tot: -0.29967 ]
	SubspaceRotationAdjust: set factor to 0.074
ElecMinimize: Iter:  28  G: -1059.046779113992898  |grad|_K:  5.208e-08  alpha:  3.411e-01  linmin: -1.451e-04  t[s]:   1158.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell:	Completed after 9 iterations at t[s]:   1159.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell:	Completed after 4 iterations at t[s]:   1159.86
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624465  magneticMoment: [ Abs: 1.13384  Tot: -0.29932 ]
	SubspaceRotationAdjust: set factor to 0.0567
ElecMinimize: Iter:  29  G: -1059.046779275694689  |grad|_K:  4.627e-08  alpha:  1.676e-01  linmin:  1.865e-03  t[s]:   1160.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell:	Completed after 2 iterations at t[s]:   1161.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell:	Completed after 0 iterations at t[s]:   1162.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624207  magneticMoment: [ Abs: 1.13327  Tot: -0.29932 ]
	SubspaceRotationAdjust: set factor to 0.075
ElecMinimize: Iter:  30  G: -1059.046779464717247  |grad|_K:  3.710e-08  alpha:  2.664e-01  linmin: -3.170e-03  t[s]:   1163.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell:	Completed after 5 iterations at t[s]:   1163.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell:	Completed after 0 iterations at t[s]:   1164.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624702  magneticMoment: [ Abs: 1.13297  Tot: -0.29966 ]
	SubspaceRotationAdjust: set factor to 0.0674
ElecMinimize: Iter:  31  G: -1059.046779591148152  |grad|_K:  2.848e-08  alpha:  2.256e-01  linmin: -9.083e-04  t[s]:   1165.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell:	Completed after 0 iterations at t[s]:   1165.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell:	Completed after 3 iterations at t[s]:   1166.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625065  magneticMoment: [ Abs: 1.13266  Tot: -0.30003 ]
	SubspaceRotationAdjust: set factor to 0.0797
ElecMinimize: Iter:  32  G: -1059.046779693713233  |grad|_K:  2.860e-08  alpha:  4.703e-01  linmin:  2.769e-03  t[s]:   1167.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell:	Completed after 4 iterations at t[s]:   1168.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell:	Completed after 0 iterations at t[s]:   1168.76
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624635  magneticMoment: [ Abs: 1.13234  Tot: -0.29995 ]
	SubspaceRotationAdjust: set factor to 0.0677
ElecMinimize: Iter:  33  G: -1059.046779772069158  |grad|_K:  2.745e-08  alpha:  3.146e-01  linmin:  2.165e-03  t[s]:   1169.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell:	Completed after 2 iterations at t[s]:   1170.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell:	Completed after 0 iterations at t[s]:   1170.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624853  magneticMoment: [ Abs: 1.13216  Tot: -0.30021 ]
	SubspaceRotationAdjust: set factor to 0.0684
ElecMinimize: Iter:  34  G: -1059.046779821362861  |grad|_K:  1.976e-08  alpha:  2.469e-01  linmin: -1.788e-03  t[s]:   1172.08
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 1.630e-07

Computing DFT-D3 correction:
# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985
# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885
# coordination-number N 1.070
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.08
EvdW_6 =   -0.120254
EvdW_8 =   -0.212354

# Ionic positions in cartesian coordinates:
ion C  15.513589699467934   8.969768049169026  29.577707206263256 1
ion C   6.490520273852209   0.179656192304273  23.705216394929625 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.342713172835330   9.017891590952946  29.255138109339907 1
ion C   0.310090794941492   0.179303375266515  23.435899315844363 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.476521510862227   3.597598196010306  29.254937888561834 1
ion C   9.567248529652288   5.531604084143448  23.981093782391426 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.218858437876570   3.595756776067144  28.988578170113779 1
ion C   3.393962304686725   5.535363343576593  23.705219667585578 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.130759675886397   0.024630462685883  31.038269838793649 1
ion Hf  12.534749047901165   7.247441299659646  26.585565178081168 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.036456040784331   0.020718241557410  30.774077391624296 1
ion Hf   6.390322986524339   7.246683571027337  26.318675574252278 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.265959380656732   5.357643989693262  31.490221199036686 1
ion Hf   9.468584616565195   1.922614814455714  26.318712727774763 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.429057862367344   5.301199526526282  31.577620963542770 1
ion Hf   3.295617284559045   1.905445324282419  26.016644405210027 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.253118224480751   5.349356822255770  35.271348353379487 1

# Forces in Cartesian coordinates:
force C  -0.000277535861237  -0.000152580765399   0.008352803163811 1
force C   0.000188665106962  -0.000171158534127   0.002134415006832 1
force C   0.000148641942350   0.000085627054812  -0.003293023585647 0
force C   0.000162775651584   0.000094089756020  -0.003992971161597 0
force C  -0.001087171751169  -0.000604430356602   0.023343431350729 0
force C   0.000020202100229   0.004191701608925   0.003307755851012 1
force C  -0.000342673354279  -0.000201244995970   0.002187701075539 1
force C   0.000217023697921   0.000115306657161  -0.003318374609503 0
force C   0.000162661058803  -0.000119625032659  -0.003800240438371 0
force C  -0.001007375911257  -0.000582474450360   0.023389854481022 0
force C   0.003642140551155  -0.002080449606259   0.003360364666265 1
force C  -0.000134283790467  -0.000076072266035   0.002887805038117 1
force C   0.000207814447620   0.000130405740211  -0.003317887318047 0
force C  -0.000022476366621   0.000200442093051  -0.003800112106793 0
force C  -0.001005460454939  -0.000581346999986   0.023198065087277 0
force C  -0.003675714737327  -0.002153292755389   0.003320421440075 1
force C  -0.000055294629132   0.000251629221638   0.002138593305189 1
force C   0.000140773023609   0.000080935342769  -0.002936152298065 0
force C   0.000335854902967   0.000193882075701  -0.003757817422682 0
force C  -0.001066246800063  -0.000640750361712   0.023343878047125 0
force Hf  -0.002871435157834   0.001629952276709   0.004134003319867 1
force Hf  -0.000056493963802  -0.000043796095479   0.002317740870449 1
force Hf   0.000438624506996   0.000253484744077  -0.001514162110767 0
force Hf  -0.000515237291081  -0.000116647724203   0.011660662485938 0
force Hf   0.001137253414224   0.000657551466086  -0.023813568846382 0
force Hf   0.002539122257454   0.001456531605883   0.004471415791763 1
force Hf  -0.000092914624332  -0.000056491413678   0.002263138177761 1
force Hf   0.000513618839995  -0.000043847623801  -0.002854192657260 0
force Hf  -0.000250949851647  -0.000144994809914   0.011753776875972 0
force Hf   0.001272869332630   0.000667495183856  -0.023896054657333 0
force Hf   0.000950430185684   0.000532003067903  -0.010461397496637 1
force Hf  -0.000098690349794  -0.000050245368190   0.002278316303352 1
force Hf   0.000217885929760   0.000469635587609  -0.002851631693715 0
force Hf  -0.000374191194907  -0.000216020048515   0.012050924246315 0
force Hf   0.001212947614041   0.000770310793119  -0.023895878739874 0
force Hf  -0.000008430748798  -0.003289395744844   0.004172119483942 1
force Hf  -0.000058311478496  -0.000025034826853   0.001387462618472 1
force Hf   0.000730665837396   0.000421655718374  -0.002840531791514 0
force Hf  -0.000358206938982  -0.000387543118798   0.011661167157768 0
force Hf   0.001182072923652   0.000684068352191  -0.023613585398884 0
force N  -0.000253115418300  -0.000278761130465  -0.035386871733587 1

# Energy components:
   A_diel =       -0.6118388452893918
   Eewald =    38749.0553856746046222
       EH =    39728.1279658669227501
     Eloc =   -79546.2562491338321706
      Enl =     -270.1410790056738165
     EvdW =       -0.3326080487741668
      Exc =     -796.6406216852557236
 Exc_core =      594.6255026577516674
       KE =      421.2684762030652337
  MuShift =       -0.0086197941512999
-------------------------------------
     Etot =    -1120.9136861106244396
       TS =        0.0018157133271025
-------------------------------------
        F =    -1120.9155018239514447
      muN =      -61.8687220025886688
-------------------------------------
        G =    -1059.0467798213628612

IonicMinimize: Iter:   3  G: -1059.046779821362861  |grad|_K:  5.678e-03  alpha:  1.686e-01  linmin: -4.836e-01  t[s]:   1177.06

#--- Lowdin population analysis ---
# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202
# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176
# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117
# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005
# oxidation-state N -0.931
# magnetic-moments N -0.024


Computing DFT-D3 correction:
# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985
# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885
# coordination-number N 1.077
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.08
EvdW_6 =   -0.120257
EvdW_8 =   -0.212423
Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell:	Completed after 32 iterations at t[s]:   1179.16
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624853  magneticMoment: [ Abs: 1.12698  Tot: -0.30078 ]
ElecMinimize: Iter:   0  G: -1058.956636512528348  |grad|_K:  2.221e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell:	Completed after 32 iterations at t[s]:   1180.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell:	Completed after 30 iterations at t[s]:   1181.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541988  magneticMoment: [ Abs: 1.08064  Tot: -0.26351 ]
	SubspaceRotationAdjust: set factor to 0.0598
ElecMinimize: Iter:   1  G: -1059.037485693922235  |grad|_K:  7.883e-06  alpha:  4.713e-01  linmin:  1.044e-03  t[s]:   1182.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell:	Completed after 32 iterations at t[s]:   1183.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell:	Completed after 29 iterations at t[s]:   1183.93
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.688075  magneticMoment: [ Abs: 1.11237  Tot: -0.34208 ]
	SubspaceRotationAdjust: set factor to 0.0362
ElecMinimize: Iter:   2  G: -1059.042620918774219  |grad|_K:  4.989e-06  alpha:  2.251e-01  linmin: -2.281e-03  t[s]:   1185.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell:	Completed after 25 iterations at t[s]:   1185.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell:	Completed after 25 iterations at t[s]:   1186.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.624565  magneticMoment: [ Abs: 1.11878  Tot: -0.30695 ]
	SubspaceRotationAdjust: set factor to 0.0434
ElecMinimize: Iter:   3  G: -1059.046251741336846  |grad|_K:  2.458e-06  alpha:  4.069e-01  linmin:  4.305e-04  t[s]:   1187.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell:	Completed after 19 iterations at t[s]:   1187.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell:	Completed after 18 iterations at t[s]:   1188.47
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.589538  magneticMoment: [ Abs: 1.11315  Tot: -0.28705 ]
	SubspaceRotationAdjust: set factor to 0.0452
ElecMinimize: Iter:   4  G: -1059.047457821508033  |grad|_K:  1.911e-06  alpha:  5.740e-01  linmin: -1.506e-04  t[s]:   1189.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell:	Completed after 27 iterations at t[s]:   1190.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell:	Completed after 23 iterations at t[s]:   1190.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.625281  magneticMoment: [ Abs: 1.11908  Tot: -0.30540 ]
	SubspaceRotationAdjust: set factor to 0.0378
ElecMinimize: Iter:   5  G: -1059.047978130914544  |grad|_K:  1.589e-06  alpha:  4.068e-01  linmin:  3.492e-06  t[s]:   1191.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell:	Completed after 18 iterations at t[s]:   1192.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell:	Completed after 15 iterations at t[s]:   1192.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.603774  magneticMoment: [ Abs: 1.12352  Tot: -0.29357 ]
	SubspaceRotationAdjust: set factor to 0.0448
ElecMinimize: Iter:   6  G: -1059.048568169994951  |grad|_K:  1.340e-06  alpha:  6.700e-01  linmin:  4.291e-05  t[s]:   1194.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell:	Completed after 17 iterations at t[s]:   1194.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell:	Completed after 9 iterations at t[s]:   1195.22
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.590111  magneticMoment: [ Abs: 1.12845  Tot: -0.28570 ]
	SubspaceRotationAdjust: set factor to 0.0517
ElecMinimize: Iter:   7  G: -1059.049055745730811  |grad|_K:  1.339e-06  alpha:  7.800e-01  linmin:  1.703e-05  t[s]:   1196.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell:	Completed after 26 iterations at t[s]:   1196.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell:	Completed after 23 iterations at t[s]:   1197.58
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613784  magneticMoment: [ Abs: 1.13419  Tot: -0.29734 ]
	SubspaceRotationAdjust: set factor to 0.0474
ElecMinimize: Iter:   8  G: -1059.049380813530433  |grad|_K:  1.339e-06  alpha:  5.195e-01  linmin:  9.415e-06  t[s]:   1198.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell:	Completed after 25 iterations at t[s]:   1199.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell:	Completed after 9 iterations at t[s]:   1199.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.586763  magneticMoment: [ Abs: 1.13357  Tot: -0.28271 ]
	SubspaceRotationAdjust: set factor to 0.0425
ElecMinimize: Iter:   9  G: -1059.049725544988860  |grad|_K:  1.295e-06  alpha:  5.514e-01  linmin: -1.821e-05  t[s]:   1200.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell:	Completed after 17 iterations at t[s]:   1201.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell:	Completed after 14 iterations at t[s]:   1202.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.596692  magneticMoment: [ Abs: 1.14003  Tot: -0.28713 ]
	SubspaceRotationAdjust: set factor to 0.0468
ElecMinimize: Iter:  10  G: -1059.050141972671554  |grad|_K:  1.182e-06  alpha:  7.100e-01  linmin: -1.521e-06  t[s]:   1203.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell:	Completed after 19 iterations at t[s]:   1203.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell:	Completed after 3 iterations at t[s]:   1204.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.607780  magneticMoment: [ Abs: 1.14330  Tot: -0.29202 ]
	SubspaceRotationAdjust: set factor to 0.049
ElecMinimize: Iter:  11  G: -1059.050473952249376  |grad|_K:  1.102e-06  alpha:  6.813e-01  linmin:  2.210e-06  t[s]:   1205.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell:	Completed after 24 iterations at t[s]:   1206.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell:	Completed after 14 iterations at t[s]:   1206.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.591872  magneticMoment: [ Abs: 1.13929  Tot: -0.28327 ]
	SubspaceRotationAdjust: set factor to 0.0421
ElecMinimize: Iter:  12  G: -1059.050717522472496  |grad|_K:  1.042e-06  alpha:  5.756e-01  linmin: -7.352e-06  t[s]:   1207.85
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell:	Completed after 25 iterations at t[s]:   1208.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell:	Completed after 15 iterations at t[s]:   1209.04
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613203  magneticMoment: [ Abs: 1.13943  Tot: -0.29370 ]
	SubspaceRotationAdjust: set factor to 0.0318
ElecMinimize: Iter:  13  G: -1059.050879499006896  |grad|_K:  7.873e-07  alpha:  4.270e-01  linmin:  6.807e-06  t[s]:   1210.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell:	Completed after 15 iterations at t[s]:   1210.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell:	Completed after 11 iterations at t[s]:   1211.30
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610592  magneticMoment: [ Abs: 1.13735  Tot: -0.29216 ]
	SubspaceRotationAdjust: set factor to 0.0341
ElecMinimize: Iter:  14  G: -1059.050998315367451  |grad|_K:  5.682e-07  alpha:  5.499e-01  linmin:  6.967e-06  t[s]:   1212.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell:	Completed after 17 iterations at t[s]:   1212.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell:	Completed after 5 iterations at t[s]:   1213.57
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.606017  magneticMoment: [ Abs: 1.13512  Tot: -0.28971 ]
	SubspaceRotationAdjust: set factor to 0.0335
ElecMinimize: Iter:  15  G: -1059.051068349557681  |grad|_K:  4.494e-07  alpha:  6.217e-01  linmin: -5.859e-05  t[s]:   1214.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell:	Completed after 17 iterations at t[s]:   1215.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell:	Completed after 9 iterations at t[s]:   1215.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.613761  magneticMoment: [ Abs: 1.13430  Tot: -0.29365 ]
	SubspaceRotationAdjust: set factor to 0.0275
ElecMinimize: Iter:  16  G: -1059.051103652890106  |grad|_K:  3.088e-07  alpha:  4.976e-01  linmin:  1.666e-04  t[s]:   1216.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell:	Completed after 14 iterations at t[s]:   1217.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell:	Completed after 0 iterations at t[s]:   1217.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611332  magneticMoment: [ Abs: 1.13244  Tot: -0.29256 ]
	SubspaceRotationAdjust: set factor to 0.0293
ElecMinimize: Iter:  17  G: -1059.051121475185255  |grad|_K:  2.101e-07  alpha:  5.387e-01  linmin: -5.187e-04  t[s]:   1218.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell:	Completed after 12 iterations at t[s]:   1219.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell:	Completed after 0 iterations at t[s]:   1219.91
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610561  magneticMoment: [ Abs: 1.13117  Tot: -0.29231 ]
	SubspaceRotationAdjust: set factor to 0.0321
ElecMinimize: Iter:  18  G: -1059.051130401153614  |grad|_K:  1.698e-07  alpha:  5.681e-01  linmin: -5.309e-04  t[s]:   1220.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell:	Completed after 12 iterations at t[s]:   1221.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell:	Completed after 0 iterations at t[s]:   1222.02
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.612701  magneticMoment: [ Abs: 1.13054  Tot: -0.29354 ]
	SubspaceRotationAdjust: set factor to 0.0305
ElecMinimize: Iter:  19  G: -1059.051135759106273  |grad|_K:  1.341e-07  alpha:  5.234e-01  linmin:  7.885e-04  t[s]:   1222.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell:	Completed after 9 iterations at t[s]:   1223.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell:	Completed after 0 iterations at t[s]:   1224.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611039  magneticMoment: [ Abs: 1.12962  Tot: -0.29289 ]
	SubspaceRotationAdjust: set factor to 0.0354
ElecMinimize: Iter:  20  G: -1059.051139368173835  |grad|_K:  1.076e-07  alpha:  5.833e-01  linmin: -1.698e-03  t[s]:   1225.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell:	Completed after 9 iterations at t[s]:   1225.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell:	Completed after 0 iterations at t[s]:   1226.24
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610146  magneticMoment: [ Abs: 1.12896  Tot: -0.29258 ]
	SubspaceRotationAdjust: set factor to 0.0409
ElecMinimize: Iter:  21  G: -1059.051141579406476  |grad|_K:  1.037e-07  alpha:  5.243e-01  linmin: -6.695e-04  t[s]:   1227.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell:	Completed after 11 iterations at t[s]:   1227.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell:	Completed after 0 iterations at t[s]:   1228.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611889  magneticMoment: [ Abs: 1.12862  Tot: -0.29365 ]
	SubspaceRotationAdjust: set factor to 0.0374
ElecMinimize: Iter:  22  G: -1059.051143367105851  |grad|_K:  1.098e-07  alpha:  4.648e-01  linmin:  1.061e-03  t[s]:   1229.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell:	Completed after 4 iterations at t[s]:   1229.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell:	Completed after 0 iterations at t[s]:   1230.49
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611121  magneticMoment: [ Abs: 1.12787  Tot: -0.29357 ]
	SubspaceRotationAdjust: set factor to 0.0484
ElecMinimize: Iter:  23  G: -1059.051145442323104  |grad|_K:  9.875e-08  alpha:  5.149e-01  linmin: -6.409e-04  t[s]:   1231.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell:	Completed after 11 iterations at t[s]:   1232.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell:	Completed after 3 iterations at t[s]:   1232.58
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.609730  magneticMoment: [ Abs: 1.12737  Tot: -0.29310 ]
	SubspaceRotationAdjust: set factor to 0.0453
ElecMinimize: Iter:  24  G: -1059.051146790782695  |grad|_K:  1.104e-07  alpha:  3.982e-01  linmin: -2.242e-04  t[s]:   1233.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell:	Completed after 9 iterations at t[s]:   1234.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell:	Completed after 3 iterations at t[s]:   1234.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611124  magneticMoment: [ Abs: 1.12713  Tot: -0.29406 ]
	SubspaceRotationAdjust: set factor to 0.0496
ElecMinimize: Iter:  25  G: -1059.051148160330058  |grad|_K:  8.457e-08  alpha:  3.260e-01  linmin: -9.584e-05  t[s]:   1235.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell:	Completed after 5 iterations at t[s]:   1236.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell:	Completed after 5 iterations at t[s]:   1236.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.612340  magneticMoment: [ Abs: 1.12691  Tot: -0.29493 ]
	SubspaceRotationAdjust: set factor to 0.0519
ElecMinimize: Iter:  26  G: -1059.051149424998130  |grad|_K:  9.130e-08  alpha:  5.237e-01  linmin:  9.461e-04  t[s]:   1237.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell:	Completed after 8 iterations at t[s]:   1238.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell:	Completed after 4 iterations at t[s]:   1238.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610715  magneticMoment: [ Abs: 1.12644  Tot: -0.29429 ]
	SubspaceRotationAdjust: set factor to 0.0447
ElecMinimize: Iter:  27  G: -1059.051150414059293  |grad|_K:  7.537e-08  alpha:  3.611e-01  linmin:  5.431e-04  t[s]:   1239.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell:	Completed after 3 iterations at t[s]:   1240.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell:	Completed after 0 iterations at t[s]:   1241.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610344  magneticMoment: [ Abs: 1.12622  Tot: -0.29426 ]
	SubspaceRotationAdjust: set factor to 0.0547
ElecMinimize: Iter:  28  G: -1059.051151283274976  |grad|_K:  5.818e-08  alpha:  4.513e-01  linmin: -5.706e-04  t[s]:   1242.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell:	Completed after 5 iterations at t[s]:   1242.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell:	Completed after 0 iterations at t[s]:   1243.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611388  magneticMoment: [ Abs: 1.12632  Tot: -0.29492 ]
	SubspaceRotationAdjust: set factor to 0.0536
ElecMinimize: Iter:  29  G: -1059.051151882240447  |grad|_K:  4.397e-08  alpha:  4.893e-01  linmin: -9.871e-04  t[s]:   1244.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell:	Completed after 3 iterations at t[s]:   1244.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell:	Completed after 0 iterations at t[s]:   1245.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611485  magneticMoment: [ Abs: 1.12625  Tot: -0.29506 ]
	SubspaceRotationAdjust: set factor to 0.0615
ElecMinimize: Iter:  30  G: -1059.051152218580910  |grad|_K:  4.015e-08  alpha:  4.765e-01  linmin: -9.746e-04  t[s]:   1246.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell:	Completed after 4 iterations at t[s]:   1246.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell:	Completed after 0 iterations at t[s]:   1247.37
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610672  magneticMoment: [ Abs: 1.12610  Tot: -0.29472 ]
	SubspaceRotationAdjust: set factor to 0.0545
ElecMinimize: Iter:  31  G: -1059.051152462498521  |grad|_K:  3.740e-08  alpha:  4.149e-01  linmin:  1.611e-03  t[s]:   1248.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell:	Completed after 2 iterations at t[s]:   1248.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell:	Completed after 0 iterations at t[s]:   1249.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611065  magneticMoment: [ Abs: 1.12620  Tot: -0.29503 ]
	SubspaceRotationAdjust: set factor to 0.0701
ElecMinimize: Iter:  32  G: -1059.051152629459011  |grad|_K:  3.032e-08  alpha:  3.767e-01  linmin: -1.210e-03  t[s]:   1250.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell:	Completed after 3 iterations at t[s]:   1250.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell:	Completed after 0 iterations at t[s]:   1251.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611555  magneticMoment: [ Abs: 1.12620  Tot: -0.29535 ]
	SubspaceRotationAdjust: set factor to 0.0772
ElecMinimize: Iter:  33  G: -1059.051152774436787  |grad|_K:  2.710e-08  alpha:  4.204e-01  linmin: -1.590e-03  t[s]:   1252.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell:	Completed after 2 iterations at t[s]:   1253.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell:	Completed after 0 iterations at t[s]:   1253.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611122  magneticMoment: [ Abs: 1.12586  Tot: -0.29515 ]
	SubspaceRotationAdjust: set factor to 0.0965
ElecMinimize: Iter:  34  G: -1059.051152894101733  |grad|_K:  2.491e-08  alpha:  4.325e-01  linmin: -1.317e-03  t[s]:   1254.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell:	Completed after 3 iterations at t[s]:   1255.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell:	Completed after 0 iterations at t[s]:   1255.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610484  magneticMoment: [ Abs: 1.12551  Tot: -0.29490 ]
	SubspaceRotationAdjust: set factor to 0.0957
ElecMinimize: Iter:  35  G: -1059.051152992999278  |grad|_K:  2.768e-08  alpha:  4.212e-01  linmin:  1.116e-04  t[s]:   1256.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell:	Completed after 1 iterations at t[s]:   1257.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell:	Completed after 0 iterations at t[s]:   1257.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.610851  magneticMoment: [ Abs: 1.12541  Tot: -0.29529 ]
	SubspaceRotationAdjust: set factor to 0.13
ElecMinimize: Iter:  36  G: -1059.051153096564803  |grad|_K:  2.821e-08  alpha:  3.931e-01  linmin: -4.525e-04  t[s]:   1258.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell:	Completed after 3 iterations at t[s]:   1259.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell:	Completed after 1 iterations at t[s]:   1260.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611401  magneticMoment: [ Abs: 1.12545  Tot: -0.29573 ]
	SubspaceRotationAdjust: set factor to 0.117
ElecMinimize: Iter:  37  G: -1059.051153143655711  |grad|_K:  3.122e-08  alpha:  2.196e-01  linmin:  5.439e-04  t[s]:   1261.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell:	Completed after 0 iterations at t[s]:   1261.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell:	Completed after 0 iterations at t[s]:   1262.16
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611157  magneticMoment: [ Abs: 1.12507  Tot: -0.29583 ]
	SubspaceRotationAdjust: set factor to 0.108
ElecMinimize: Iter:  38  G: -1059.051153235267066  |grad|_K:  3.455e-08  alpha:  2.839e-01  linmin: -7.564e-07  t[s]:   1263.16
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 3.501e-08

Computing DFT-D3 correction:
# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985
# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885
# coordination-number N 1.077
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.08
EvdW_6 =   -0.120257
EvdW_8 =   -0.212423

# Ionic positions in cartesian coordinates:
ion C  15.512658586508110   8.969229237090611  29.604808451658279 1
ion C   6.491045292290731   0.179172300087911  23.711787977524189 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.342841792344473   9.032170697108137  29.264002092347038 1
ion C   0.309103038418022   0.178727509780944  23.442553335702843 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.488971465664573   3.590573888554412  29.263946286636848 1
ion C   9.566872401316530   5.531386125013957  23.989366987457235 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.206421027281257   3.588493650719824  28.997420650629124 1
ion C   3.393798564679466   5.536065923160873  23.711790027323001 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.121259261765539   0.029976670312269  31.052868104297186 1
ion Hf  12.535668433526199   7.247953447280506  26.592068323339987 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.044906885968291   0.025529184369730  30.789928307170197 1
ion Hf   6.388969481112943   7.247079316459255  26.325174160983259 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.269042626641930   5.359366530484856  31.446341211980034 1
ion Hf   9.468232191395098   1.921246023766405  26.325187019872299 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.428838749096787   5.290352403109150  31.592298341500101 1
ion Hf   3.295497398659165   1.905381745576467  26.021291769163668 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.252146215257717   5.348454029763146  35.171357152947721 1

# Forces in Cartesian coordinates:
force C  -0.000245396234880  -0.000133018427501   0.007300324401938 1
force C   0.000248042312943  -0.000205646747531   0.001860744800879 1
force C   0.000154444946852   0.000089030939146  -0.002997326546104 0
force C   0.000160537378230   0.000092840566913  -0.003925986144121 0
force C  -0.001096961520995  -0.000608168834532   0.023390957893542 0
force C   0.000042589973823   0.003017898500597   0.001816849585111 1
force C  -0.000379836022532  -0.000221333268591   0.001903374397175 1
force C   0.000189250980531   0.000121464926027  -0.003030065111473 0
force C   0.000161663660804  -0.000146393599791  -0.003732497432886 0
force C  -0.001005230825547  -0.000580950684601   0.023449705904425 0
force C   0.002634273689238  -0.001478676394118   0.001851060254573 1
force C  -0.000107333543626  -0.000060467641809   0.002426078530285 1
force C   0.000199395190848   0.000103433172473  -0.003029877359792 0
force C  -0.000046250098709   0.000213149849917  -0.003732237977132 0
force C  -0.001005083924229  -0.000581612479211   0.023278085473437 0
force C  -0.002422771787028  -0.001417079912313   0.001832537526709 1
force C  -0.000053809031958   0.000319088929691   0.001865340490761 1
force C   0.000121023600955   0.000069678175721  -0.002520729438845 0
force C   0.000356182809688   0.000205698489690  -0.003677671550779 0
force C  -0.001074760506875  -0.000647729563367   0.023391590569073 0
force Hf  -0.001997105569410   0.001045190308656   0.003938387345707 1
force Hf   0.000727979013325   0.000414975956236   0.001266927941051 1
force Hf   0.000416958983862   0.000240950233620  -0.000950796281461 0
force Hf  -0.000518437135258  -0.000102129765175   0.011487123119618 0
force Hf   0.001178086052679   0.000681481121010  -0.023916636593942 0
force Hf   0.001747343390353   0.000973230704563   0.004122468902407 1
force Hf  -0.000727725957644   0.000387820880919   0.001258892951274 1
force Hf   0.000485306567641  -0.000192811089226  -0.002204549710230 0
force Hf  -0.000239845852177  -0.000138666475642   0.011591843205341 0
force Hf   0.001245533806484   0.000695563723323  -0.024007179496418 0
force Hf   0.000408179480768   0.000247953408330  -0.014794663207653 1
force Hf  -0.000024821523428  -0.000825311627595   0.001277560067934 1
force Hf   0.000074182885854   0.000519149302728  -0.002202439591788 0
force Hf  -0.000376926968580  -0.000217515582651   0.011850748804728 0
force Hf   0.001223623013184   0.000732713000232  -0.024006668753065 0
force Hf  -0.000037257393434  -0.002235498520683   0.003986590420416 1
force Hf  -0.000036196490403  -0.000013196791446   0.000914117419013 1
force Hf   0.000820878432343   0.000474063928359  -0.002178960969781 0
force Hf  -0.000347322884425  -0.000397729331052   0.011487448888978 0
force Hf   0.001181326773455   0.000683499980671  -0.023752719314876 0
force N  -0.000257049430398  -0.000315738644406  -0.024827195918479 1

# Energy components:
   A_diel =       -0.6269840396748644
   Eewald =    38751.3403470910270698
       EH =    39729.4054605848286883
     Eloc =   -79549.8314249258983182
      Enl =     -270.1434151435408921
     EvdW =       -0.3326799817897925
      Exc =     -796.6546182001472971
 Exc_core =      594.6256431408623939
       KE =      421.3105981131880071
  MuShift =       -0.0084308612387170
-------------------------------------
     Etot =    -1120.9155042223871988
       TS =        0.0017688078817831
-------------------------------------
        F =    -1120.9172730302689160
      muN =      -61.8661197950019215
-------------------------------------
        G =    -1059.0511532352670656

IonicMinimize: Iter:   4  G: -1059.051153235267066  |grad|_K:  4.455e-03  alpha:  2.497e-01  linmin: -4.021e-01  t[s]:   1267.28

#--- Lowdin population analysis ---
# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204
# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179
# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117
# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004
# oxidation-state N -0.911
# magnetic-moments N -0.019


Computing DFT-D3 correction:
# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985
# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885
# coordination-number N 1.085
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.07
EvdW_6 =   -0.120265
EvdW_8 =   -0.212513
Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell:	Completed after 25 iterations at t[s]:   1269.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.611157  magneticMoment: [ Abs: 1.11860  Tot: -0.29673 ]
ElecMinimize: Iter:   0  G: -1058.921565900109954  |grad|_K:  2.668e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell:	Completed after 33 iterations at t[s]:   1270.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell:	Completed after 32 iterations at t[s]:   1271.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552225  magneticMoment: [ Abs: 1.07044  Tot: -0.27201 ]
	SubspaceRotationAdjust: set factor to 0.102
ElecMinimize: Iter:   1  G: -1059.037084493630573  |grad|_K:  8.265e-06  alpha:  4.665e-01  linmin:  1.150e-03  t[s]:   1272.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell:	Completed after 33 iterations at t[s]:   1273.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell:	Completed after 30 iterations at t[s]:   1273.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.701689  magneticMoment: [ Abs: 1.11721  Tot: -0.35076 ]
	SubspaceRotationAdjust: set factor to 0.0713
ElecMinimize: Iter:   2  G: -1059.042639117715453  |grad|_K:  7.448e-06  alpha:  2.197e-01  linmin: -1.878e-03  t[s]:   1274.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell:	Completed after 28 iterations at t[s]:   1275.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell:	Completed after 19 iterations at t[s]:   1275.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.589403  magneticMoment: [ Abs: 1.13040  Tot: -0.28820 ]
	SubspaceRotationAdjust: set factor to 0.0534
ElecMinimize: Iter:   3  G: -1059.047635134696748  |grad|_K:  3.479e-06  alpha:  2.500e-01  linmin:  4.214e-04  t[s]:   1276.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell:	Completed after 18 iterations at t[s]:   1277.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell:	Completed after 18 iterations at t[s]:   1278.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.580281  magneticMoment: [ Abs: 1.10314  Tot: -0.28042 ]
	SubspaceRotationAdjust: set factor to 0.0541
ElecMinimize: Iter:   4  G: -1059.049905435314713  |grad|_K:  2.122e-06  alpha:  5.385e-01  linmin: -3.429e-04  t[s]:   1279.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell:	Completed after 23 iterations at t[s]:   1279.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell:	Completed after 18 iterations at t[s]:   1280.30
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.606869  magneticMoment: [ Abs: 1.11524  Tot: -0.29467 ]
	SubspaceRotationAdjust: set factor to 0.0619
ElecMinimize: Iter:   5  G: -1059.051056129200788  |grad|_K:  1.970e-06  alpha:  7.282e-01  linmin:  6.501e-05  t[s]:   1281.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell:	Completed after 27 iterations at t[s]:   1281.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell:	Completed after 25 iterations at t[s]:   1282.50
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563898  magneticMoment: [ Abs: 1.12024  Tot: -0.27161 ]
	SubspaceRotationAdjust: set factor to 0.0521
ElecMinimize: Iter:   6  G: -1059.051675926348025  |grad|_K:  2.071e-06  alpha:  4.581e-01  linmin: -1.172e-05  t[s]:   1283.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell:	Completed after 25 iterations at t[s]:   1284.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell:	Completed after 14 iterations at t[s]:   1284.64
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595854  magneticMoment: [ Abs: 1.12985  Tot: -0.28657 ]
	SubspaceRotationAdjust: set factor to 0.0477
ElecMinimize: Iter:   7  G: -1059.052440568785869  |grad|_K:  1.685e-06  alpha:  5.107e-01  linmin:  1.855e-05  t[s]:   1285.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell:	Completed after 19 iterations at t[s]:   1286.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell:	Completed after 14 iterations at t[s]:   1286.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.576550  magneticMoment: [ Abs: 1.12615  Tot: -0.27449 ]
	SubspaceRotationAdjust: set factor to 0.0503
ElecMinimize: Iter:   8  G: -1059.053127590767190  |grad|_K:  1.428e-06  alpha:  6.941e-01  linmin: -5.949e-06  t[s]:   1287.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell:	Completed after 18 iterations at t[s]:   1288.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell:	Completed after 4 iterations at t[s]:   1288.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.583966  magneticMoment: [ Abs: 1.13423  Tot: -0.27734 ]
	SubspaceRotationAdjust: set factor to 0.0545
ElecMinimize: Iter:   9  G: -1059.053672020346539  |grad|_K:  1.344e-06  alpha:  7.649e-01  linmin: -7.384e-06  t[s]:   1289.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell:	Completed after 14 iterations at t[s]:   1290.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell:	Completed after 0 iterations at t[s]:   1291.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.581760  magneticMoment: [ Abs: 1.14073  Tot: -0.27532 ]
	SubspaceRotationAdjust: set factor to 0.0579
ElecMinimize: Iter:  10  G: -1059.054151441172280  |grad|_K:  1.201e-06  alpha:  7.599e-01  linmin:  1.271e-05  t[s]:   1292.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell:	Completed after 15 iterations at t[s]:   1292.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell:	Completed after 9 iterations at t[s]:   1293.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.593853  magneticMoment: [ Abs: 1.13801  Tot: -0.28037 ]
	SubspaceRotationAdjust: set factor to 0.0564
ElecMinimize: Iter:  11  G: -1059.054505257623077  |grad|_K:  1.026e-06  alpha:  7.045e-01  linmin: -1.677e-05  t[s]:   1294.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell:	Completed after 24 iterations at t[s]:   1294.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell:	Completed after 15 iterations at t[s]:   1295.40
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578140  magneticMoment: [ Abs: 1.13651  Tot: -0.27220 ]
	SubspaceRotationAdjust: set factor to 0.0464
ElecMinimize: Iter:  12  G: -1059.054709288746153  |grad|_K:  9.802e-07  alpha:  5.549e-01  linmin:  2.091e-06  t[s]:   1296.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell:	Completed after 25 iterations at t[s]:   1296.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell:	Completed after 19 iterations at t[s]:   1297.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.598303  magneticMoment: [ Abs: 1.13921  Tot: -0.28238 ]
	SubspaceRotationAdjust: set factor to 0.0323
ElecMinimize: Iter:  13  G: -1059.054824823392892  |grad|_K:  6.621e-07  alpha:  3.442e-01  linmin:  2.196e-07  t[s]:   1298.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell:	Completed after 11 iterations at t[s]:   1299.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell:	Completed after 11 iterations at t[s]:   1299.70
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.596244  magneticMoment: [ Abs: 1.13794  Tot: -0.28129 ]
	SubspaceRotationAdjust: set factor to 0.0368
ElecMinimize: Iter:  14  G: -1059.054915585846175  |grad|_K:  4.721e-07  alpha:  5.936e-01  linmin:  1.028e-05  t[s]:   1300.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell:	Completed after 16 iterations at t[s]:   1301.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell:	Completed after 3 iterations at t[s]:   1301.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.591380  magneticMoment: [ Abs: 1.13571  Tot: -0.27879 ]
	SubspaceRotationAdjust: set factor to 0.0355
ElecMinimize: Iter:  15  G: -1059.054964715002370  |grad|_K:  3.781e-07  alpha:  6.322e-01  linmin: -6.579e-05  t[s]:   1302.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell:	Completed after 17 iterations at t[s]:   1303.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell:	Completed after 9 iterations at t[s]:   1303.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.597447  magneticMoment: [ Abs: 1.13541  Tot: -0.28194 ]
	SubspaceRotationAdjust: set factor to 0.0282
ElecMinimize: Iter:  16  G: -1059.054988026487763  |grad|_K:  2.560e-07  alpha:  4.637e-01  linmin:  1.777e-04  t[s]:   1304.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell:	Completed after 11 iterations at t[s]:   1305.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell:	Completed after 3 iterations at t[s]:   1306.03
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595045  magneticMoment: [ Abs: 1.13475  Tot: -0.28085 ]
	SubspaceRotationAdjust: set factor to 0.0298
ElecMinimize: Iter:  17  G: -1059.055000414850838  |grad|_K:  1.706e-07  alpha:  5.440e-01  linmin: -6.090e-04  t[s]:   1307.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell:	Completed after 8 iterations at t[s]:   1307.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell:	Completed after 0 iterations at t[s]:   1308.16
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594351  magneticMoment: [ Abs: 1.13412  Tot: -0.28065 ]
	SubspaceRotationAdjust: set factor to 0.0332
ElecMinimize: Iter:  18  G: -1059.055006858075785  |grad|_K:  1.416e-07  alpha:  6.181e-01  linmin: -3.920e-04  t[s]:   1309.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell:	Completed after 9 iterations at t[s]:   1309.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell:	Completed after 2 iterations at t[s]:   1310.27
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595754  magneticMoment: [ Abs: 1.13364  Tot: -0.28148 ]
	SubspaceRotationAdjust: set factor to 0.0341
ElecMinimize: Iter:  19  G: -1059.055010793874544  |grad|_K:  1.120e-07  alpha:  5.552e-01  linmin:  3.774e-04  t[s]:   1311.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell:	Completed after 3 iterations at t[s]:   1311.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell:	Completed after 0 iterations at t[s]:   1312.35
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594956  magneticMoment: [ Abs: 1.13319  Tot: -0.28128 ]
	SubspaceRotationAdjust: set factor to 0.0419
ElecMinimize: Iter:  20  G: -1059.055013749115687  |grad|_K:  9.373e-08  alpha:  6.819e-01  linmin: -4.747e-04  t[s]:   1313.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell:	Completed after 9 iterations at t[s]:   1313.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell:	Completed after 3 iterations at t[s]:   1314.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.593875  magneticMoment: [ Abs: 1.13304  Tot: -0.28089 ]
	SubspaceRotationAdjust: set factor to 0.0433
ElecMinimize: Iter:  21  G: -1059.055015359546815  |grad|_K:  1.034e-07  alpha:  5.372e-01  linmin: -5.987e-04  t[s]:   1315.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell:	Completed after 11 iterations at t[s]:   1316.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 3 iterations at t[s]:   1316.70
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595514  magneticMoment: [ Abs: 1.13314  Tot: -0.28190 ]
	SubspaceRotationAdjust: set factor to 0.0401
ElecMinimize: Iter:  22  G: -1059.055016983852056  |grad|_K:  9.671e-08  alpha:  4.237e-01  linmin:  3.189e-04  t[s]:   1317.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 3 iterations at t[s]:   1318.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 0 iterations at t[s]:   1318.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595394  magneticMoment: [ Abs: 1.13311  Tot: -0.28210 ]
	SubspaceRotationAdjust: set factor to 0.049
ElecMinimize: Iter:  23  G: -1059.055019022157921  |grad|_K:  9.657e-08  alpha:  6.352e-01  linmin: -2.458e-04  t[s]:   1320.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell:	Completed after 11 iterations at t[s]:   1320.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell:	Completed after 5 iterations at t[s]:   1321.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.593825  magneticMoment: [ Abs: 1.13300  Tot: -0.28149 ]
	SubspaceRotationAdjust: set factor to 0.044
ElecMinimize: Iter:  24  G: -1059.055020471905664  |grad|_K:  9.532e-08  alpha:  4.480e-01  linmin:  3.581e-05  t[s]:   1322.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell:	Completed after 9 iterations at t[s]:   1322.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell:	Completed after 0 iterations at t[s]:   1323.34
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595056  magneticMoment: [ Abs: 1.13330  Tot: -0.28232 ]
	SubspaceRotationAdjust: set factor to 0.0413
ElecMinimize: Iter:  25  G: -1059.055021771413976  |grad|_K:  8.172e-08  alpha:  4.123e-01  linmin:  3.734e-06  t[s]:   1324.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 2 iterations at t[s]:   1324.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell:	Completed after 0 iterations at t[s]:   1325.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595408  magneticMoment: [ Abs: 1.13386  Tot: -0.28272 ]
	SubspaceRotationAdjust: set factor to 0.0466
ElecMinimize: Iter:  26  G: -1059.055023116035500  |grad|_K:  6.831e-08  alpha:  5.717e-01  linmin: -2.475e-04  t[s]:   1326.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell:	Completed after 6 iterations at t[s]:   1327.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell:	Completed after 0 iterations at t[s]:   1327.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594672  magneticMoment: [ Abs: 1.13444  Tot: -0.28251 ]
	SubspaceRotationAdjust: set factor to 0.0465
ElecMinimize: Iter:  27  G: -1059.055024071781645  |grad|_K:  5.734e-08  alpha:  5.722e-01  linmin: -3.151e-04  t[s]:   1328.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell:	Completed after 4 iterations at t[s]:   1329.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell:	Completed after 0 iterations at t[s]:   1329.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594627  magneticMoment: [ Abs: 1.13489  Tot: -0.28256 ]
	SubspaceRotationAdjust: set factor to 0.0529
ElecMinimize: Iter:  28  G: -1059.055024705247206  |grad|_K:  4.686e-08  alpha:  5.372e-01  linmin: -1.038e-04  t[s]:   1330.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell:	Completed after 4 iterations at t[s]:   1331.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell:	Completed after 0 iterations at t[s]:   1332.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595180  magneticMoment: [ Abs: 1.13529  Tot: -0.28289 ]
	SubspaceRotationAdjust: set factor to 0.0522
ElecMinimize: Iter:  29  G: -1059.055025101951742  |grad|_K:  3.887e-08  alpha:  5.123e-01  linmin:  2.282e-04  t[s]:   1333.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell:	Completed after 2 iterations at t[s]:   1333.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell:	Completed after 0 iterations at t[s]:   1334.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594763  magneticMoment: [ Abs: 1.13556  Tot: -0.28273 ]
	SubspaceRotationAdjust: set factor to 0.0568
ElecMinimize: Iter:  30  G: -1059.055025368601719  |grad|_K:  3.253e-08  alpha:  5.145e-01  linmin: -4.196e-04  t[s]:   1335.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell:	Completed after 2 iterations at t[s]:   1335.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell:	Completed after 0 iterations at t[s]:   1336.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594624  magneticMoment: [ Abs: 1.13594  Tot: -0.28274 ]
	SubspaceRotationAdjust: set factor to 0.0646
ElecMinimize: Iter:  31  G: -1059.055025549054335  |grad|_K:  3.014e-08  alpha:  4.773e-01  linmin: -7.048e-04  t[s]:   1337.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 3 iterations at t[s]:   1338.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 0 iterations at t[s]:   1338.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595262  magneticMoment: [ Abs: 1.13650  Tot: -0.28315 ]
	SubspaceRotationAdjust: set factor to 0.0744
ElecMinimize: Iter:  32  G: -1059.055025710218843  |grad|_K:  2.743e-08  alpha:  4.846e-01  linmin: -3.143e-04  t[s]:   1339.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell:	Completed after 3 iterations at t[s]:   1340.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell:	Completed after 0 iterations at t[s]:   1340.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.595484  magneticMoment: [ Abs: 1.13685  Tot: -0.28330 ]
	SubspaceRotationAdjust: set factor to 0.0585
ElecMinimize: Iter:  33  G: -1059.055025806640742  |grad|_K:  3.880e-08  alpha:  3.664e-01  linmin:  3.923e-04  t[s]:   1342.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell:	Completed after 4 iterations at t[s]:   1342.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell:	Completed after 2 iterations at t[s]:   1343.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594860  magneticMoment: [ Abs: 1.13713  Tot: -0.28302 ]
	SubspaceRotationAdjust: set factor to 0.0685
ElecMinimize: Iter:  34  G: -1059.055025890873821  |grad|_K:  2.785e-08  alpha:  1.896e-01  linmin:  5.050e-04  t[s]:   1344.20
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 9.444e-07

Computing DFT-D3 correction:
# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985
# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885
# coordination-number N 1.085
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.07
EvdW_6 =   -0.120265
EvdW_8 =   -0.212513

# Ionic positions in cartesian coordinates:
ion C  15.511335805947233   8.968498448501400  29.638943431522591 1
ion C   6.492146657620657   0.178357689435867  23.718655266195167 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343363102451432   9.047092413823545  29.267452973166026 1
ion C   0.307527051398369   0.177813145911283  23.449584138044312 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.502132929763633   3.583522002625537  29.267523436378326 1
ion C   9.566510155413601   5.531181165226180  23.997307588973960 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.194469049766289   3.581534294451689  29.000774831387844 1
ion C   3.393647085796902   5.537428151250478  23.718677129387338 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.110702190764517   0.035141815928016  31.071952279588743 1
ion Hf  12.541128134923371   7.251088703725356  26.595752699382512 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.054043245915473   0.030631603910035  30.809982134485850 1
ion Hf   6.383822688764763   7.250095253843795  26.328829485054360 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.270654713570007   5.360306215477407  31.380115672785969 1
ion Hf   9.468310505041510   1.915270960900957  26.328923891533130 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.427960550258629   5.278691755746558  31.611496901435494 1
ion Hf   3.295324027922830   1.905317424711046  26.026589406639101 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.250511958714563   5.346929080970682  35.071382137385172 1

# Forces in Cartesian coordinates:
force C  -0.000222817232030  -0.000123527475920   0.005777102659391 1
force C   0.000239885716270  -0.000168280180878   0.001318749040146 1
force C   0.000174065228981   0.000099726636207  -0.002707755615273 0
force C   0.000154839528625   0.000089729920981  -0.003792160030013 0
force C  -0.001140674558341  -0.000592644216834   0.023443718335754 0
force C   0.000037606778520   0.001951246054116   0.000734625190565 1
force C  -0.000309784307398  -0.000180054199155   0.001342410378979 1
force C   0.000146652763431   0.000136915526349  -0.002748285158930 0
force C   0.000153958425894  -0.000183453087230  -0.003564232402265 0
force C  -0.000966918326643  -0.000558452917806   0.023506381283437 0
force C   0.001707681807669  -0.000951581494287   0.000763632463586 1
force C  -0.000062917960597  -0.000036385163939   0.001886908427140 1
force C   0.000191975455254   0.000059117625884  -0.002747078445922 0
force C  -0.000082407317749   0.000225159977218  -0.003564204885249 0
force C  -0.000997933891500  -0.000577924025519   0.023247859503915 0
force C  -0.001561368263733  -0.000912788063363   0.000741307510680 1
force C  -0.000025755674739   0.000293212753048   0.001319421509704 1
force C   0.000096965216817   0.000056360840116  -0.002030957492535 0
force C   0.000377770991474   0.000218115963538  -0.003498503014681 0
force C  -0.001083495825793  -0.000693665581971   0.023444017270053 0
force Hf  -0.001355730760492   0.000697059192530   0.003136432407672 1
force Hf   0.000619532865124   0.000358575479510   0.000588312800626 1
force Hf   0.000412270351951   0.000240849481308  -0.000721353536832 0
force Hf  -0.000521019371819  -0.000112645588032   0.011601691839459 0
force Hf   0.001201519553260   0.000695431688472  -0.023791701561009 0
force Hf   0.001192922883159   0.000671113663593   0.003457219053010 1
force Hf  -0.000580223089153   0.000338333409616   0.000540119302302 1
force Hf   0.000459827599124  -0.000451635982820  -0.001566195291948 0
force Hf  -0.000249689179098  -0.000144459278112   0.011719325385621 0
force Hf   0.001209242177078   0.000714443973372  -0.023892197526326 0
force Hf   0.000334635113077   0.000206842929861  -0.017791314275797 1
force Hf   0.000002499217504  -0.000674422828206   0.000536630045398 1
force Hf  -0.000165743662176   0.000625227507370  -0.001565964989071 0
force Hf  -0.000416381157272  -0.000239960229009   0.012083140960756 0
force Hf   0.001221685277393   0.000691671108726  -0.023890897138893 0
force Hf   0.000004527674072  -0.001517642583328   0.003211910189460 1
force Hf   0.000046815636932   0.000027292492587   0.000304303619025 1
force Hf   0.001008948771902   0.000579728599401  -0.001506934071621 0
force Hf  -0.000357986564551  -0.000394586792833   0.011602806062402 0
force Hf   0.001170446664149   0.000677094680806  -0.023640075505820 0
force N  -0.000349512785638  -0.000354892581179  -0.016810150521278 1

# Energy components:
   A_diel =       -0.6444303774905467
   Eewald =    38755.4371147923957324
       EH =    39732.0201970120979240
     Eloc =   -79556.5448439156316454
      Enl =     -270.1453124230117737
     EvdW =       -0.3327787764461141
      Exc =     -796.6640565818037203
 Exc_core =      594.6258085250892691
       KE =      421.3401734371097405
  MuShift =       -0.0082060486770553
-------------------------------------
     Etot =    -1120.9163343563689068
       TS =        0.0017149449460560
-------------------------------------
        F =    -1120.9180493013150226
      muN =      -61.8630234104410945
-------------------------------------
        G =    -1059.0550258908738215

IonicMinimize: Iter:   5  G: -1059.055025890873821  |grad|_K:  3.693e-03  alpha:  2.425e-01  linmin: -3.364e-01  t[s]:   1350.08

#--- Lowdin population analysis ---
# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209
# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183
# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116
# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004
# oxidation-state N -0.895
# magnetic-moments N -0.015


Computing DFT-D3 correction:
# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985
# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885
# coordination-number N 1.093
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.06
EvdW_6 =   -0.120287
EvdW_8 =   -0.212649
Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell:	Completed after 31 iterations at t[s]:   1352.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594860  magneticMoment: [ Abs: 1.14326  Tot: -0.28537 ]
ElecMinimize: Iter:   0  G: -1058.880749986012006  |grad|_K:  3.128e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell:	Completed after 34 iterations at t[s]:   1353.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell:	Completed after 32 iterations at t[s]:   1354.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.691879  magneticMoment: [ Abs: 1.11758  Tot: -0.33463 ]
	SubspaceRotationAdjust: set factor to 0.0626
ElecMinimize: Iter:   1  G: -1059.034749327858208  |grad|_K:  9.646e-06  alpha:  4.540e-01  linmin:  3.493e-03  t[s]:   1355.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell:	Completed after 30 iterations at t[s]:   1356.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell:	Completed after 28 iterations at t[s]:   1356.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.499715  magneticMoment: [ Abs: 1.11704  Tot: -0.23274 ]
	SubspaceRotationAdjust: set factor to 0.04
ElecMinimize: Iter:   2  G: -1059.043369905850341  |grad|_K:  6.921e-06  alpha:  2.724e-01  linmin:  2.918e-04  t[s]:   1357.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell:	Completed after 28 iterations at t[s]:   1358.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell:	Completed after 25 iterations at t[s]:   1359.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.592334  magneticMoment: [ Abs: 1.14191  Tot: -0.28220 ]
	SubspaceRotationAdjust: set factor to 0.0366
ElecMinimize: Iter:   3  G: -1059.049270130974719  |grad|_K:  3.164e-06  alpha:  3.554e-01  linmin:  8.542e-04  t[s]:   1360.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell:	Completed after 19 iterations at t[s]:   1360.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell:	Completed after 17 iterations at t[s]:   1361.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.599785  magneticMoment: [ Abs: 1.13729  Tot: -0.28503 ]
	SubspaceRotationAdjust: set factor to 0.0446
ElecMinimize: Iter:   4  G: -1059.051384613360597  |grad|_K:  2.205e-06  alpha:  6.106e-01  linmin: -4.731e-05  t[s]:   1362.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell:	Completed after 26 iterations at t[s]:   1363.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell:	Completed after 12 iterations at t[s]:   1363.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.554533  magneticMoment: [ Abs: 1.13570  Tot: -0.26039 ]
	SubspaceRotationAdjust: set factor to 0.0432
ElecMinimize: Iter:   5  G: -1059.052356644006068  |grad|_K:  2.078e-06  alpha:  5.726e-01  linmin: -1.621e-05  t[s]:   1364.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell:	Completed after 26 iterations at t[s]:   1365.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell:	Completed after 8 iterations at t[s]:   1365.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.587746  magneticMoment: [ Abs: 1.14827  Tot: -0.27624 ]
	SubspaceRotationAdjust: set factor to 0.0416
ElecMinimize: Iter:   6  G: -1059.053244514488370  |grad|_K:  1.910e-06  alpha:  5.893e-01  linmin:  2.686e-05  t[s]:   1366.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell:	Completed after 19 iterations at t[s]:   1367.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell:	Completed after 14 iterations at t[s]:   1368.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563275  magneticMoment: [ Abs: 1.15645  Tot: -0.26194 ]
	SubspaceRotationAdjust: set factor to 0.0471
ElecMinimize: Iter:   7  G: -1059.054281982230805  |grad|_K:  1.827e-06  alpha:  8.161e-01  linmin:  1.154e-05  t[s]:   1369.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 17 iterations at t[s]:   1369.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell:	Completed after 5 iterations at t[s]:   1370.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.557490  magneticMoment: [ Abs: 1.16021  Tot: -0.25757 ]
	SubspaceRotationAdjust: set factor to 0.0538
ElecMinimize: Iter:   8  G: -1059.055159307730491  |grad|_K:  1.764e-06  alpha:  7.544e-01  linmin: -3.425e-06  t[s]:   1371.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell:	Completed after 24 iterations at t[s]:   1372.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell:	Completed after 5 iterations at t[s]:   1372.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578304  magneticMoment: [ Abs: 1.17036  Tot: -0.26656 ]
	SubspaceRotationAdjust: set factor to 0.0548
ElecMinimize: Iter:   9  G: -1059.056007312955671  |grad|_K:  1.925e-06  alpha:  7.809e-01  linmin: -1.355e-05  t[s]:   1373.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell:	Completed after 27 iterations at t[s]:   1374.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell:	Completed after 24 iterations at t[s]:   1374.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541111  magneticMoment: [ Abs: 1.17417  Tot: -0.24704 ]
	SubspaceRotationAdjust: set factor to 0.0445
ElecMinimize: Iter:  10  G: -1059.056717943048398  |grad|_K:  1.916e-06  alpha:  5.482e-01  linmin:  5.837e-06  t[s]:   1375.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell:	Completed after 26 iterations at t[s]:   1376.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell:	Completed after 15 iterations at t[s]:   1377.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.577396  magneticMoment: [ Abs: 1.17966  Tot: -0.26387 ]
	SubspaceRotationAdjust: set factor to 0.0363
ElecMinimize: Iter:  11  G: -1059.057327157225473  |grad|_K:  1.545e-06  alpha:  4.760e-01  linmin: -8.012e-06  t[s]:   1378.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell:	Completed after 17 iterations at t[s]:   1378.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell:	Completed after 13 iterations at t[s]:   1379.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.575096  magneticMoment: [ Abs: 1.17787  Tot: -0.26201 ]
	SubspaceRotationAdjust: set factor to 0.0386
ElecMinimize: Iter:  12  G: -1059.057828162711530  |grad|_K:  1.127e-06  alpha:  6.004e-01  linmin: -5.727e-06  t[s]:   1380.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell:	Completed after 19 iterations at t[s]:   1380.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell:	Completed after 0 iterations at t[s]:   1381.57
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.568696  magneticMoment: [ Abs: 1.17703  Tot: -0.25860 ]
	SubspaceRotationAdjust: set factor to 0.0377
ElecMinimize: Iter:  13  G: -1059.058097591481783  |grad|_K:  8.654e-07  alpha:  6.072e-01  linmin: -1.059e-05  t[s]:   1382.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell:	Completed after 22 iterations at t[s]:   1383.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell:	Completed after 9 iterations at t[s]:   1383.85
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.583876  magneticMoment: [ Abs: 1.17761  Tot: -0.26585 ]
	SubspaceRotationAdjust: set factor to 0.0309
ElecMinimize: Iter:  14  G: -1059.058240363095138  |grad|_K:  6.844e-07  alpha:  5.452e-01  linmin:  7.634e-05  t[s]:   1384.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell:	Completed after 18 iterations at t[s]:   1385.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell:	Completed after 0 iterations at t[s]:   1386.06
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.576291  magneticMoment: [ Abs: 1.17514  Tot: -0.26222 ]
	SubspaceRotationAdjust: set factor to 0.0279
ElecMinimize: Iter:  15  G: -1059.058329650639507  |grad|_K:  4.753e-07  alpha:  5.492e-01  linmin: -9.336e-05  t[s]:   1387.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell:	Completed after 9 iterations at t[s]:   1387.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell:	Completed after 0 iterations at t[s]:   1388.27
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.577899  magneticMoment: [ Abs: 1.17373  Tot: -0.26317 ]
	SubspaceRotationAdjust: set factor to 0.0314
ElecMinimize: Iter:  16  G: -1059.058372372110625  |grad|_K:  3.196e-07  alpha:  5.389e-01  linmin: -1.068e-05  t[s]:   1389.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell:	Completed after 14 iterations at t[s]:   1389.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell:	Completed after 0 iterations at t[s]:   1390.45
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.581437  magneticMoment: [ Abs: 1.17315  Tot: -0.26512 ]
	SubspaceRotationAdjust: set factor to 0.0317
ElecMinimize: Iter:  17  G: -1059.058391569461264  |grad|_K:  2.399e-07  alpha:  5.383e-01  linmin:  2.318e-05  t[s]:   1391.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell:	Completed after 13 iterations at t[s]:   1392.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell:	Completed after 4 iterations at t[s]:   1392.68
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579049  magneticMoment: [ Abs: 1.17215  Tot: -0.26423 ]
	SubspaceRotationAdjust: set factor to 0.0333
ElecMinimize: Iter:  18  G: -1059.058404447296880  |grad|_K:  1.814e-07  alpha:  6.409e-01  linmin: -2.900e-04  t[s]:   1393.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell:	Completed after 4 iterations at t[s]:   1394.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell:	Completed after 0 iterations at t[s]:   1395.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579737  magneticMoment: [ Abs: 1.17152  Tot: -0.26482 ]
	SubspaceRotationAdjust: set factor to 0.0389
ElecMinimize: Iter:  19  G: -1059.058412095439280  |grad|_K:  1.575e-07  alpha:  6.603e-01  linmin: -4.776e-05  t[s]:   1396.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell:	Completed after 9 iterations at t[s]:   1396.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell:	Completed after 0 iterations at t[s]:   1397.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.580788  magneticMoment: [ Abs: 1.17108  Tot: -0.26556 ]
	SubspaceRotationAdjust: set factor to 0.0437
ElecMinimize: Iter:  20  G: -1059.058417033581691  |grad|_K:  1.433e-07  alpha:  5.708e-01  linmin:  1.471e-04  t[s]:   1398.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell:	Completed after 11 iterations at t[s]:   1398.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell:	Completed after 2 iterations at t[s]:   1399.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578508  magneticMoment: [ Abs: 1.17080  Tot: -0.26473 ]
	SubspaceRotationAdjust: set factor to 0.0416
ElecMinimize: Iter:  21  G: -1059.058420660843467  |grad|_K:  1.405e-07  alpha:  5.119e-01  linmin: -1.429e-05  t[s]:   1400.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell:	Completed after 7 iterations at t[s]:   1400.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell:	Completed after 2 iterations at t[s]:   1401.49
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.580089  magneticMoment: [ Abs: 1.17108  Tot: -0.26591 ]
	SubspaceRotationAdjust: set factor to 0.047
ElecMinimize: Iter:  22  G: -1059.058424812710200  |grad|_K:  1.301e-07  alpha:  6.016e-01  linmin: -3.706e-04  t[s]:   1402.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell:	Completed after 9 iterations at t[s]:   1403.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell:	Completed after 0 iterations at t[s]:   1403.64
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.581142  magneticMoment: [ Abs: 1.17140  Tot: -0.26680 ]
	SubspaceRotationAdjust: set factor to 0.0514
ElecMinimize: Iter:  23  G: -1059.058428398042452  |grad|_K:  1.308e-07  alpha:  5.939e-01  linmin: -3.505e-04  t[s]:   1404.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell:	Completed after 14 iterations at t[s]:   1405.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell:	Completed after 8 iterations at t[s]:   1405.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578600  magneticMoment: [ Abs: 1.17160  Tot: -0.26580 ]
	SubspaceRotationAdjust: set factor to 0.0422
ElecMinimize: Iter:  24  G: -1059.058430900027815  |grad|_K:  1.162e-07  alpha:  4.071e-01  linmin:  2.908e-04  t[s]:   1406.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell:	Completed after 3 iterations at t[s]:   1407.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell:	Completed after 3 iterations at t[s]:   1407.85
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579316  magneticMoment: [ Abs: 1.17253  Tot: -0.26647 ]
	SubspaceRotationAdjust: set factor to 0.0505
ElecMinimize: Iter:  25  G: -1059.058433360086383  |grad|_K:  1.010e-07  alpha:  5.372e-01  linmin:  4.839e-05  t[s]:   1408.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell:	Completed after 11 iterations at t[s]:   1409.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell:	Completed after 1 iterations at t[s]:   1409.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.580665  magneticMoment: [ Abs: 1.17349  Tot: -0.26735 ]
	SubspaceRotationAdjust: set factor to 0.0463
ElecMinimize: Iter:  26  G: -1059.058434989329498  |grad|_K:  1.042e-07  alpha:  4.632e-01  linmin:  1.435e-04  t[s]:   1410.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell:	Completed after 12 iterations at t[s]:   1411.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell:	Completed after 5 iterations at t[s]:   1412.08
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579089  magneticMoment: [ Abs: 1.17414  Tot: -0.26669 ]
	SubspaceRotationAdjust: set factor to 0.0375
ElecMinimize: Iter:  27  G: -1059.058436113385824  |grad|_K:  7.514e-08  alpha:  3.043e-01  linmin:  4.099e-04  t[s]:   1413.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell:	Completed after 3 iterations at t[s]:   1413.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell:	Completed after 0 iterations at t[s]:   1414.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578666  magneticMoment: [ Abs: 1.17483  Tot: -0.26655 ]
	SubspaceRotationAdjust: set factor to 0.0469
ElecMinimize: Iter:  28  G: -1059.058437064981490  |grad|_K:  5.293e-08  alpha:  4.778e-01  linmin: -1.564e-03  t[s]:   1415.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell:	Completed after 6 iterations at t[s]:   1415.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell:	Completed after 0 iterations at t[s]:   1416.30
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579307  magneticMoment: [ Abs: 1.17544  Tot: -0.26692 ]
	SubspaceRotationAdjust: set factor to 0.0472
ElecMinimize: Iter:  29  G: -1059.058437586525315  |grad|_K:  4.215e-08  alpha:  4.957e-01  linmin: -1.658e-03  t[s]:   1417.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell:	Completed after 3 iterations at t[s]:   1417.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell:	Completed after 0 iterations at t[s]:   1418.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579362  magneticMoment: [ Abs: 1.17632  Tot: -0.26703 ]
	SubspaceRotationAdjust: set factor to 0.0557
ElecMinimize: Iter:  30  G: -1059.058437983829663  |grad|_K:  3.968e-08  alpha:  5.927e-01  linmin: -1.055e-03  t[s]:   1419.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell:	Completed after 6 iterations at t[s]:   1419.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell:	Completed after 1 iterations at t[s]:   1420.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578832  magneticMoment: [ Abs: 1.17701  Tot: -0.26681 ]
	SubspaceRotationAdjust: set factor to 0.0523
ElecMinimize: Iter:  31  G: -1059.058438211895009  |grad|_K:  4.472e-08  alpha:  4.036e-01  linmin:  1.743e-03  t[s]:   1421.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell:	Completed after 3 iterations at t[s]:   1422.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell:	Completed after 0 iterations at t[s]:   1422.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579187  magneticMoment: [ Abs: 1.17774  Tot: -0.26703 ]
	SubspaceRotationAdjust: set factor to 0.0605
ElecMinimize: Iter:  32  G: -1059.058438388364948  |grad|_K:  3.580e-08  alpha:  2.896e-01  linmin:  3.443e-05  t[s]:   1423.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell:	Completed after 2 iterations at t[s]:   1424.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell:	Completed after 0 iterations at t[s]:   1424.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579111  magneticMoment: [ Abs: 1.17818  Tot: -0.26698 ]
	SubspaceRotationAdjust: set factor to 0.0731
ElecMinimize: Iter:  33  G: -1059.058438553231554  |grad|_K:  2.559e-08  alpha:  3.463e-01  linmin: -4.779e-03  t[s]:   1425.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell:	Completed after 5 iterations at t[s]:   1426.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell:	Completed after 0 iterations at t[s]:   1426.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.579208  magneticMoment: [ Abs: 1.17841  Tot: -0.26706 ]
	SubspaceRotationAdjust: set factor to 0.0696
ElecMinimize: Iter:  34  G: -1059.058438608107508  |grad|_K:  3.601e-08  alpha:  2.477e-01  linmin: -3.007e-03  t[s]:   1427.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell:	Completed after 2 iterations at t[s]:   1428.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell:	Completed after 0 iterations at t[s]:   1428.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578860  magneticMoment: [ Abs: 1.17896  Tot: -0.26696 ]
	SubspaceRotationAdjust: set factor to 0.0923
ElecMinimize: Iter:  35  G: -1059.058438713260784  |grad|_K:  3.166e-08  alpha:  1.995e-01  linmin: -2.217e-04  t[s]:   1429.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell:	Completed after 3 iterations at t[s]:   1430.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell:	Completed after 0 iterations at t[s]:   1431.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578596  magneticMoment: [ Abs: 1.17964  Tot: -0.26694 ]
	SubspaceRotationAdjust: set factor to 0.102
ElecMinimize: Iter:  36  G: -1059.058438791474828  |grad|_K:  3.026e-08  alpha:  2.154e-01  linmin: -1.441e-03  t[s]:   1431.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell:	Completed after 0 iterations at t[s]:   1432.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell:	Completed after 3 iterations at t[s]:   1433.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578470  magneticMoment: [ Abs: 1.18088  Tot: -0.26706 ]
	SubspaceRotationAdjust: set factor to 0.113
ElecMinimize: Iter:  37  G: -1059.058438869128167  |grad|_K:  3.860e-08  alpha:  3.320e-01  linmin:  3.228e-03  t[s]:   1434.10
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 1.217e-06

Computing DFT-D3 correction:
# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985
# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885
# coordination-number N 1.093
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.06
EvdW_6 =   -0.120287
EvdW_8 =   -0.212649

# Ionic positions in cartesian coordinates:
ion C  15.509566677866808   8.967500453968290  29.673654433345117 1
ion C   6.493342823709534   0.177816689099033  23.722501746648856 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.344090513178354   9.061060573627030  29.265436913321658 1
ion C   0.306293363174798   0.177096656992852  23.453559235795932 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.514544666352801   3.577092441936935  29.265692035330385 1
ion C   9.566405080995240   5.531113274550259  24.002917620223162 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.182078952695679   3.574325291843190  28.998488241078572 1
ion C   3.393776216807315   5.538737706403301  23.722521352028121 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.098710696362287   0.041102656183621  31.089643518577624 1
ion Hf  12.544562945713988   7.253078819746086  26.597576518210492 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.064442042595046   0.036715453409305  30.830884326971574 1
ion Hf   6.380764402531020   7.252120900723922  26.329906158785345 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.274028947762986   5.362136603748852  31.292587178609185 1
ion Hf   9.468552157714852   1.911594358148303  26.329937342307709 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.426993993854405   5.265259257953828  31.629528999172031 1
ion Hf   3.295764022804458   1.905568316484179  26.030058435896517 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.247264154732864   5.344622905908079  34.971461502249703 1

# Forces in Cartesian coordinates:
force C  -0.000094689169776  -0.000062760612105   0.004378507035024 1
force C   0.000245697408939  -0.000179136079981   0.001028618715025 1
force C   0.000191298209342   0.000109723455076  -0.002571829058893 0
force C   0.000157358843035   0.000091220949540  -0.003848284833386 0
force C  -0.001056222947280  -0.000624597924789   0.023113625434793 0
force C  -0.000037493562467   0.001449614847874  -0.000377274173776 1
force C  -0.000287359987117  -0.000166338479193   0.001039957180792 1
force C   0.000126861571333   0.000152775242564  -0.002629169864143 0
force C   0.000159221957696  -0.000183666507897  -0.003632049158694 0
force C  -0.001021103635731  -0.000590315330714   0.023180416874136 0
force C   0.001246307805384  -0.000751992817918  -0.000373852667825 1
force C  -0.000025153999942  -0.000015087104246   0.001275905491470 1
force C   0.000195806295625   0.000034202033681  -0.002628450394781 0
force C  -0.000080064846425   0.000230138015838  -0.003632096030678 0
force C  -0.000973006506632  -0.000563511044881   0.022803274532367 0
force C  -0.000800629673765  -0.000458096862010  -0.000386392239931 1
force C  -0.000032506140577   0.000302694304285   0.001031080266242 1
force C   0.000080776821331   0.000047006313317  -0.001696918645816 0
force C   0.000383915308429   0.000221937112541  -0.003565203689303 0
force C  -0.001068631664988  -0.000604803550521   0.023113536168320 0
force Hf  -0.000851639414527   0.000267834626693   0.003043141257481 1
force Hf   0.001393656768749   0.000799305476166  -0.000009060319330 1
force Hf   0.000423803429386   0.000246196025500  -0.000840635180043 0
force Hf  -0.000493014825046  -0.000097768550530   0.011140205569260 0
force Hf   0.001251563033612   0.000724074330457  -0.024025085670495 0
force Hf   0.000656403759851   0.000386209478941   0.003005596518745 1
force Hf  -0.001278904635077   0.000801035958311   0.000194052185831 1
force Hf   0.000467221486094  -0.000618993664022  -0.001433443790437 0
force Hf  -0.000234505236059  -0.000135683056441   0.011264506983760 0
force Hf   0.001176659249575   0.000751094451177  -0.024140714537323 0
force Hf  -0.000160807050928  -0.000089393898667  -0.012323266571590 1
force Hf   0.000060943526506  -0.001505399713308   0.000187724932729 1
force Hf  -0.000305806580486   0.000715732841236  -0.001434658440000 0
force Hf  -0.000374432052069  -0.000215520571529   0.011773312286732 0
force Hf   0.001237448206754   0.000645022957997  -0.024138986166053 0
force Hf  -0.000094542508737  -0.000873862936068   0.003118753792001 1
force Hf  -0.000043504491438  -0.000020088365902  -0.000089982725590 1
force Hf   0.001155785070751   0.000666117203590  -0.001372999576102 0
force Hf  -0.000331358785702  -0.000377757371927   0.011140732633744 0
force Hf   0.001176874358716   0.000680813047118  -0.023926658352329 0
force N  -0.000378569572907  -0.000309906289333  -0.013546806045831 1

# Energy components:
   A_diel =       -0.6652799721293755
   Eewald =    38763.4775161221987219
       EH =    39738.4559500552277314
     Eloc =   -79571.0164374760206556
      Enl =     -270.1480003888457873
     EvdW =       -0.3329362004130016
      Exc =     -796.6726736638231614
 Exc_core =      594.6257586468889258
       KE =      421.3673752214735373
  MuShift =       -0.0079799506877409
-------------------------------------
     Etot =    -1120.9167076061280568
       TS =        0.0016405844501551
-------------------------------------
        F =    -1120.9183481905781719
      muN =      -61.8599093214499334
-------------------------------------
        G =    -1059.0584388691281674

IonicMinimize: Iter:   6  G: -1059.058438869128167  |grad|_K:  2.811e-03  alpha:  2.067e-01  linmin: -2.681e-01  t[s]:   1440.56

#--- Lowdin population analysis ---
# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209
# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185
# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117
# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004
# oxidation-state N -0.884
# magnetic-moments N -0.012


Computing DFT-D3 correction:
# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985
# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885
# coordination-number N 1.103
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.06
EvdW_6 =   -0.120310
EvdW_8 =   -0.212758
Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell:	Completed after 25 iterations at t[s]:   1442.66
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.578470  magneticMoment: [ Abs: 1.17670  Tot: -0.26518 ]
ElecMinimize: Iter:   0  G: -1058.885826103718273  |grad|_K:  3.056e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell:	Completed after 31 iterations at t[s]:   1444.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell:	Completed after 27 iterations at t[s]:   1444.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.531452  magneticMoment: [ Abs: 1.20126  Tot: -0.23437 ]
	SubspaceRotationAdjust: set factor to 0.12
ElecMinimize: Iter:   1  G: -1059.037182520474062  |grad|_K:  7.801e-06  alpha:  4.657e-01  linmin:  1.034e-03  t[s]:   1445.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell:	Completed after 26 iterations at t[s]:   1446.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell:	Completed after 14 iterations at t[s]:   1447.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.594398  magneticMoment: [ Abs: 1.16909  Tot: -0.26738 ]
	SubspaceRotationAdjust: set factor to 0.103
ElecMinimize: Iter:   2  G: -1059.048451517421654  |grad|_K:  5.544e-06  alpha:  5.319e-01  linmin: -2.097e-04  t[s]:   1448.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell:	Completed after 30 iterations at t[s]:   1448.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell:	Completed after 29 iterations at t[s]:   1449.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.497066  magneticMoment: [ Abs: 1.17843  Tot: -0.21948 ]
	SubspaceRotationAdjust: set factor to 0.0735
ElecMinimize: Iter:   3  G: -1059.050492406129706  |grad|_K:  4.770e-06  alpha:  1.948e-01  linmin:  5.936e-04  t[s]:   1450.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell:	Completed after 20 iterations at t[s]:   1450.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell:	Completed after 19 iterations at t[s]:   1451.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.557630  magneticMoment: [ Abs: 1.21819  Tot: -0.25175 ]
	SubspaceRotationAdjust: set factor to 0.0782
ElecMinimize: Iter:   4  G: -1059.053124842721672  |grad|_K:  2.934e-06  alpha:  3.392e-01  linmin:  3.199e-04  t[s]:   1452.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell:	Completed after 18 iterations at t[s]:   1453.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell:	Completed after 18 iterations at t[s]:   1453.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.567279  magneticMoment: [ Abs: 1.19995  Tot: -0.25198 ]
	SubspaceRotationAdjust: set factor to 0.0811
ElecMinimize: Iter:   5  G: -1059.055040826615823  |grad|_K:  2.804e-06  alpha:  6.440e-01  linmin: -6.652e-05  t[s]:   1454.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell:	Completed after 28 iterations at t[s]:   1455.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell:	Completed after 26 iterations at t[s]:   1455.79
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.505779  magneticMoment: [ Abs: 1.19523  Tot: -0.22181 ]
	SubspaceRotationAdjust: set factor to 0.0651
ElecMinimize: Iter:   6  G: -1059.055953806476737  |grad|_K:  3.061e-06  alpha:  3.357e-01  linmin:  9.089e-05  t[s]:   1456.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell:	Completed after 23 iterations at t[s]:   1457.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell:	Completed after 19 iterations at t[s]:   1457.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.557147  magneticMoment: [ Abs: 1.22112  Tot: -0.24900 ]
	SubspaceRotationAdjust: set factor to 0.066
ElecMinimize: Iter:   7  G: -1059.057467885864071  |grad|_K:  2.178e-06  alpha:  4.670e-01  linmin:  6.373e-05  t[s]:   1458.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell:	Completed after 19 iterations at t[s]:   1459.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell:	Completed after 15 iterations at t[s]:   1460.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.574060  magneticMoment: [ Abs: 1.23014  Tot: -0.25644 ]
	SubspaceRotationAdjust: set factor to 0.0768
ElecMinimize: Iter:   8  G: -1059.058594266036152  |grad|_K:  1.984e-06  alpha:  6.843e-01  linmin: -6.057e-06  t[s]:   1461.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell:	Completed after 27 iterations at t[s]:   1461.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell:	Completed after 26 iterations at t[s]:   1462.26
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.531499  magneticMoment: [ Abs: 1.22380  Tot: -0.23547 ]
	SubspaceRotationAdjust: set factor to 0.0592
ElecMinimize: Iter:   9  G: -1059.059092845666783  |grad|_K:  1.939e-06  alpha:  3.666e-01  linmin:  4.317e-05  t[s]:   1463.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell:	Completed after 26 iterations at t[s]:   1463.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell:	Completed after 4 iterations at t[s]:   1464.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.561206  magneticMoment: [ Abs: 1.22684  Tot: -0.24810 ]
	SubspaceRotationAdjust: set factor to 0.0487
ElecMinimize: Iter:  10  G: -1059.059582960175021  |grad|_K:  1.395e-06  alpha:  3.748e-01  linmin: -3.143e-05  t[s]:   1465.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell:	Completed after 13 iterations at t[s]:   1465.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell:	Completed after 14 iterations at t[s]:   1466.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563915  magneticMoment: [ Abs: 1.23374  Tot: -0.24972 ]
	SubspaceRotationAdjust: set factor to 0.0533
ElecMinimize: Iter:  11  G: -1059.059999785185937  |grad|_K:  1.074e-06  alpha:  6.130e-01  linmin:  3.127e-05  t[s]:   1467.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell:	Completed after 23 iterations at t[s]:   1468.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell:	Completed after 9 iterations at t[s]:   1468.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552261  magneticMoment: [ Abs: 1.23361  Tot: -0.24414 ]
	SubspaceRotationAdjust: set factor to 0.0503
ElecMinimize: Iter:  12  G: -1059.060226089591652  |grad|_K:  9.212e-07  alpha:  5.636e-01  linmin:  3.132e-06  t[s]:   1469.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell:	Completed after 25 iterations at t[s]:   1470.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell:	Completed after 18 iterations at t[s]:   1470.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.569206  magneticMoment: [ Abs: 1.23406  Tot: -0.25132 ]
	SubspaceRotationAdjust: set factor to 0.0357
ElecMinimize: Iter:  13  G: -1059.060341908137616  |grad|_K:  6.844e-07  alpha:  3.917e-01  linmin: -8.076e-06  t[s]:   1471.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell:	Completed after 16 iterations at t[s]:   1472.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell:	Completed after 9 iterations at t[s]:   1473.02
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.562092  magneticMoment: [ Abs: 1.23234  Tot: -0.24778 ]
	SubspaceRotationAdjust: set factor to 0.0369
ElecMinimize: Iter:  14  G: -1059.060417901290521  |grad|_K:  4.573e-07  alpha:  4.643e-01  linmin: -7.480e-05  t[s]:   1474.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell:	Completed after 11 iterations at t[s]:   1474.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell:	Completed after 8 iterations at t[s]:   1475.16
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.559124  magneticMoment: [ Abs: 1.23275  Tot: -0.24646 ]
	SubspaceRotationAdjust: set factor to 0.0387
ElecMinimize: Iter:  15  G: -1059.060460560704769  |grad|_K:  3.571e-07  alpha:  5.818e-01  linmin: -5.596e-05  t[s]:   1476.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell:	Completed after 17 iterations at t[s]:   1476.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell:	Completed after 3 iterations at t[s]:   1477.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.564735  magneticMoment: [ Abs: 1.23386  Tot: -0.24909 ]
	SubspaceRotationAdjust: set factor to 0.0326
ElecMinimize: Iter:  16  G: -1059.060484515302505  |grad|_K:  2.834e-07  alpha:  5.361e-01  linmin:  3.147e-04  t[s]:   1478.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell:	Completed after 14 iterations at t[s]:   1478.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell:	Completed after 3 iterations at t[s]:   1479.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.561338  magneticMoment: [ Abs: 1.23360  Tot: -0.24762 ]
	SubspaceRotationAdjust: set factor to 0.0312
ElecMinimize: Iter:  17  G: -1059.060498285452468  |grad|_K:  1.920e-07  alpha:  4.991e-01  linmin: -6.642e-05  t[s]:   1480.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell:	Completed after 4 iterations at t[s]:   1480.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell:	Completed after 0 iterations at t[s]:   1481.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.561600  magneticMoment: [ Abs: 1.23375  Tot: -0.24781 ]
	SubspaceRotationAdjust: set factor to 0.037
ElecMinimize: Iter:  18  G: -1059.060505732063575  |grad|_K:  1.517e-07  alpha:  5.762e-01  linmin: -1.537e-04  t[s]:   1482.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell:	Completed after 11 iterations at t[s]:   1483.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell:	Completed after 0 iterations at t[s]:   1483.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563488  magneticMoment: [ Abs: 1.23435  Tot: -0.24880 ]
	SubspaceRotationAdjust: set factor to 0.0379
ElecMinimize: Iter:  19  G: -1059.060510458139788  |grad|_K:  1.383e-07  alpha:  5.839e-01  linmin: -7.290e-04  t[s]:   1484.83
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell:	Completed after 12 iterations at t[s]:   1485.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell:	Completed after 0 iterations at t[s]:   1485.96
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.561571  magneticMoment: [ Abs: 1.23510  Tot: -0.24813 ]
	SubspaceRotationAdjust: set factor to 0.0394
ElecMinimize: Iter:  20  G: -1059.060514727587815  |grad|_K:  1.212e-07  alpha:  6.174e-01  linmin: -2.663e-04  t[s]:   1486.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell:	Completed after 3 iterations at t[s]:   1487.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell:	Completed after 0 iterations at t[s]:   1488.03
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.561550  magneticMoment: [ Abs: 1.23632  Tot: -0.24833 ]
	SubspaceRotationAdjust: set factor to 0.0459
ElecMinimize: Iter:  21  G: -1059.060518496513851  |grad|_K:  1.281e-07  alpha:  7.209e-01  linmin: -1.075e-04  t[s]:   1489.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell:	Completed after 9 iterations at t[s]:   1489.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell:	Completed after 3 iterations at t[s]:   1490.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563238  magneticMoment: [ Abs: 1.23791  Tot: -0.24934 ]
	SubspaceRotationAdjust: set factor to 0.0462
ElecMinimize: Iter:  22  G: -1059.060521752696559  |grad|_K:  1.235e-07  alpha:  5.652e-01  linmin:  1.046e-04  t[s]:   1491.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell:	Completed after 8 iterations at t[s]:   1491.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell:	Completed after 3 iterations at t[s]:   1492.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.561929  magneticMoment: [ Abs: 1.23987  Tot: -0.24912 ]
	SubspaceRotationAdjust: set factor to 0.045
ElecMinimize: Iter:  23  G: -1059.060525305209467  |grad|_K:  1.276e-07  alpha:  6.754e-01  linmin: -1.026e-04  t[s]:   1493.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell:	Completed after 3 iterations at t[s]:   1493.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell:	Completed after 0 iterations at t[s]:   1494.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.562749  magneticMoment: [ Abs: 1.24239  Tot: -0.24992 ]
	SubspaceRotationAdjust: set factor to 0.0491
ElecMinimize: Iter:  24  G: -1059.060528570006682  |grad|_K:  1.123e-07  alpha:  5.663e-01  linmin:  4.410e-05  t[s]:   1495.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell:	Completed after 8 iterations at t[s]:   1495.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell:	Completed after 0 iterations at t[s]:   1496.47
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563902  magneticMoment: [ Abs: 1.24461  Tot: -0.25072 ]
	SubspaceRotationAdjust: set factor to 0.0488
ElecMinimize: Iter:  25  G: -1059.060530993575185  |grad|_K:  8.998e-08  alpha:  5.537e-01  linmin:  8.615e-05  t[s]:   1497.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell:	Completed after 7 iterations at t[s]:   1497.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell:	Completed after 0 iterations at t[s]:   1498.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.562906  magneticMoment: [ Abs: 1.24638  Tot: -0.25051 ]
	SubspaceRotationAdjust: set factor to 0.047
ElecMinimize: Iter:  26  G: -1059.060532579463370  |grad|_K:  7.563e-08  alpha:  5.663e-01  linmin: -7.413e-05  t[s]:   1499.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell:	Completed after 3 iterations at t[s]:   1500.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell:	Completed after 0 iterations at t[s]:   1500.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563147  magneticMoment: [ Abs: 1.24810  Tot: -0.25084 ]
	SubspaceRotationAdjust: set factor to 0.0524
ElecMinimize: Iter:  27  G: -1059.060533606588251  |grad|_K:  5.902e-08  alpha:  5.110e-01  linmin: -5.466e-05  t[s]:   1501.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell:	Completed after 4 iterations at t[s]:   1502.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell:	Completed after 0 iterations at t[s]:   1502.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563885  magneticMoment: [ Abs: 1.24957  Tot: -0.25134 ]
	SubspaceRotationAdjust: set factor to 0.0524
ElecMinimize: Iter:  28  G: -1059.060534256422898  |grad|_K:  4.306e-08  alpha:  5.319e-01  linmin: -1.077e-04  t[s]:   1503.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell:	Completed after 2 iterations at t[s]:   1504.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell:	Completed after 0 iterations at t[s]:   1505.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563461  magneticMoment: [ Abs: 1.25053  Tot: -0.25125 ]
	SubspaceRotationAdjust: set factor to 0.0579
ElecMinimize: Iter:  29  G: -1059.060534616192854  |grad|_K:  3.507e-08  alpha:  5.507e-01  linmin: -4.296e-04  t[s]:   1506.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell:	Completed after 3 iterations at t[s]:   1506.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell:	Completed after 0 iterations at t[s]:   1507.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563142  magneticMoment: [ Abs: 1.25136  Tot: -0.25123 ]
	SubspaceRotationAdjust: set factor to 0.058
ElecMinimize: Iter:  30  G: -1059.060534806200167  |grad|_K:  3.527e-08  alpha:  4.343e-01  linmin:  2.334e-04  t[s]:   1508.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell:	Completed after 3 iterations at t[s]:   1508.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell:	Completed after 0 iterations at t[s]:   1509.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563827  magneticMoment: [ Abs: 1.25250  Tot: -0.25173 ]
	SubspaceRotationAdjust: set factor to 0.0517
ElecMinimize: Iter:  31  G: -1059.060534946778262  |grad|_K:  3.164e-08  alpha:  3.357e-01  linmin:  7.645e-04  t[s]:   1510.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell:	Completed after 0 iterations at t[s]:   1511.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell:	Completed after 3 iterations at t[s]:   1511.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563911  magneticMoment: [ Abs: 1.25401  Tot: -0.25197 ]
	SubspaceRotationAdjust: set factor to 0.062
ElecMinimize: Iter:  32  G: -1059.060535080068576  |grad|_K:  2.673e-08  alpha:  4.984e-01  linmin:  1.202e-03  t[s]:   1512.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell:	Completed after 0 iterations at t[s]:   1513.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell:	Completed after 0 iterations at t[s]:   1513.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563543  magneticMoment: [ Abs: 1.25593  Tot: -0.25210 ]
	SubspaceRotationAdjust: set factor to 0.0719
ElecMinimize: Iter:  33  G: -1059.060535236897067  |grad|_K:  2.838e-08  alpha:  7.181e-01  linmin:  4.077e-04  t[s]:   1514.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell:	Completed after 8 iterations at t[s]:   1515.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell:	Completed after 4 iterations at t[s]:   1516.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563103  magneticMoment: [ Abs: 1.25668  Tot: -0.25202 ]
	SubspaceRotationAdjust: set factor to 0.0573
ElecMinimize: Iter:  34  G: -1059.060535271376011  |grad|_K:  4.210e-08  alpha:  2.232e-01  linmin:  2.890e-03  t[s]:   1517.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell:	Completed after 3 iterations at t[s]:   1517.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell:	Completed after 0 iterations at t[s]:   1518.35
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563098  magneticMoment: [ Abs: 1.25797  Tot: -0.25223 ]
	SubspaceRotationAdjust: set factor to 0.0511
ElecMinimize: Iter:  35  G: -1059.060535333480175  |grad|_K:  4.059e-08  alpha:  1.499e-01  linmin: -3.922e-04  t[s]:   1519.42
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 1.305e-06

Computing DFT-D3 correction:
# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985
# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885
# coordination-number N 1.103
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.06
EvdW_6 =   -0.120310
EvdW_8 =   -0.212758

# Ionic positions in cartesian coordinates:
ion C  15.509228172869335   8.967124034962703  29.705198065684712 1
ion C   6.495508605370872   0.176446156376458  23.726925560860334 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343599904156168   9.073388641705998  29.247889681074231 1
ion C   0.304272048885054   0.175929906393829  23.458019130300638 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.525110519113198   3.570632726784339  29.248049986809761 1
ion C   9.566684231577918   5.531260821440959  24.006209330453764 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.177216447458791   3.571655771020179  28.980294466989413 1
ion C   3.393666207662165   5.541293438080493  23.726981881050655 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.091102410551588   0.041938226201664  31.116886752150506 1
ion Hf  12.563618847115627   7.263966712835094  26.591144232765600 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.069493456991185   0.040112452453532  30.856257373457350 1
ion Hf   6.363501370448727   7.263408537670129  26.326630282759254 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.270248763432512   5.359684412756875  31.220042801109646 1
ion Hf   9.469829122135650   1.891073894085702  26.326557825641697 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.424493508466346   5.258062058882421  31.657457241356461 1
ion Hf   3.294805006256981   1.905105778331123  26.027856765955963 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.242253639009618   5.341728456278275  34.871629058156969 1

# Forces in Cartesian coordinates:
force C  -0.000305167578923  -0.000179940179455   0.002981797373615 1
force C   0.000118912818424   0.000033121325000  -0.000156900865102 1
force C   0.000255052193050   0.000146050776619  -0.002373496869010 0
force C   0.000152614351219   0.000088640408289  -0.003694985162737 0
force C  -0.001068808213338  -0.000618131058901   0.023207017398443 0
force C   0.000072159316459   0.001252335986685   0.001609436916569 1
force C  -0.000067722461129  -0.000040724457004  -0.000180903299605 1
force C   0.000046395756867   0.000181982960607  -0.002394583569160 0
force C   0.000144483246717  -0.000212463128478  -0.003385210680037 0
force C  -0.001008168958060  -0.000582685286017   0.023255002098755 0
force C   0.001141836093960  -0.000557100700345   0.001619781708737 1
force C  -0.000045652393169  -0.000026533702436   0.001287147245331 1
force C   0.000181701400728  -0.000049919684185  -0.002393871649675 0
force C  -0.000112662577827   0.000231513256316  -0.003385632656889 0
force C  -0.000970204530009  -0.000560932050660   0.022711660016321 0
force C  -0.002239360831128  -0.001318771704650   0.001576013060983 1
force C   0.000086157896542   0.000087040460857  -0.000162282117642 1
force C   0.000071871338519   0.000042557815452  -0.001215779527599 0
force C   0.000395513068036   0.000228698135585  -0.003329855915566 0
force C  -0.001068785448200  -0.000618254843229   0.023206620504067 0
force Hf  -0.002222964087107   0.001412097330007  -0.000115360915060 1
force Hf  -0.002098578715953  -0.001210447023747   0.001821186084316 1
force Hf   0.000541046229845   0.000315075298726  -0.001760812851644 0
force Hf  -0.000472330123370  -0.000117015009256   0.011289124711685 0
force Hf   0.001275479495482   0.000736920457667  -0.024144630634103 0
force Hf   0.002209412429909   0.001287914317476   0.000286141980364 1
force Hf   0.001871642424396  -0.001218705791896   0.000940537165340 1
force Hf   0.000424044891608  -0.001291763933108  -0.001182500640254 0
force Hf  -0.000247120770920  -0.000143072245583   0.011327011922268 0
force Hf   0.001159446699505   0.000765063279611  -0.024250929831779 0
force Hf   0.001021413306279   0.000598903831791  -0.011459327295342 1
force Hf  -0.000142765935871   0.002226634152840   0.000935242569298 1
force Hf  -0.000910536654558   0.001012404036094  -0.001194279320944 0
force Hf  -0.000342519969642  -0.000196732450169   0.012005937694027 0
force Hf   0.001241108724443   0.000623250778523  -0.024248691103745 0
force Hf   0.000138733545788  -0.002634827779548  -0.000095359560457 1
force Hf   0.000258655944073   0.000137305024010   0.001526913550453 1
force Hf   0.001756576680499   0.001012831122782  -0.000975445552638 0
force Hf  -0.000337972256186  -0.000350090009732   0.011290590533566 0
force Hf   0.001192915674901   0.000690447023959  -0.024063756159082 0
force N  -0.000601837314533  -0.000400103292226  -0.006239376310579 1

# Energy components:
   A_diel =       -0.6897056104240998
   Eewald =    38769.6900734416776686
       EH =    39743.4606667840489536
     Eloc =   -79582.2133746949984925
      Enl =     -270.1478890031953597
     EvdW =       -0.3330681347070247
      Exc =     -796.6734763226399991
 Exc_core =      594.6258300946381041
       KE =      421.3727504138347513
  MuShift =       -0.0077678922655923
-------------------------------------
     Etot =    -1120.9159609240275586
       TS =        0.0015630114396621
-------------------------------------
        F =    -1120.9175239354672158
      muN =      -61.8569886019870978
-------------------------------------
        G =    -1059.0605353334801748

IonicMinimize: Iter:   7  G: -1059.060535333480175  |grad|_K:  2.189e-03  alpha:  2.408e-01  linmin: -1.308e-01  t[s]:   1525.95

#--- Lowdin population analysis ---
# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216
# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191
# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116
# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005
# oxidation-state N -0.869
# magnetic-moments N -0.010


Computing DFT-D3 correction:
# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985
# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885
# coordination-number N 1.112
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.05
EvdW_6 =   -0.120335
EvdW_8 =   -0.212889
Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell:	Completed after 31 iterations at t[s]:   1528.04
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.563098  magneticMoment: [ Abs: 1.27046  Tot: -0.25314 ]
ElecMinimize: Iter:   0  G: -1058.831519814893454  |grad|_K:  3.629e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell:	Completed after 35 iterations at t[s]:   1529.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell:	Completed after 32 iterations at t[s]:   1530.41
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.654282  magneticMoment: [ Abs: 1.24220  Tot: -0.29423 ]
	SubspaceRotationAdjust: set factor to 0.047
ElecMinimize: Iter:   1  G: -1059.032794332230651  |grad|_K:  9.692e-06  alpha:  4.411e-01  linmin:  5.036e-03  t[s]:   1531.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell:	Completed after 30 iterations at t[s]:   1532.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell:	Completed after 25 iterations at t[s]:   1532.66
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.484965  magneticMoment: [ Abs: 1.23985  Tot: -0.21475 ]
	SubspaceRotationAdjust: set factor to 0.0326
ElecMinimize: Iter:   2  G: -1059.045335750993445  |grad|_K:  6.145e-06  alpha:  3.867e-01  linmin: -1.089e-03  t[s]:   1533.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell:	Completed after 28 iterations at t[s]:   1534.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell:	Completed after 3 iterations at t[s]:   1534.95
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.576269  magneticMoment: [ Abs: 1.25902  Tot: -0.25978 ]
	SubspaceRotationAdjust: set factor to 0.0249
ElecMinimize: Iter:   3  G: -1059.050459115268723  |grad|_K:  3.101e-06  alpha:  3.852e-01  linmin:  6.922e-04  t[s]:   1536.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell:	Completed after 18 iterations at t[s]:   1536.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell:	Completed after 17 iterations at t[s]:   1537.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.565611  magneticMoment: [ Abs: 1.25638  Tot: -0.25436 ]
	SubspaceRotationAdjust: set factor to 0.0329
ElecMinimize: Iter:   4  G: -1059.052625706910703  |grad|_K:  2.115e-06  alpha:  6.499e-01  linmin: -3.736e-05  t[s]:   1538.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell:	Completed after 25 iterations at t[s]:   1538.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell:	Completed after 11 iterations at t[s]:   1539.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537717  magneticMoment: [ Abs: 1.25477  Tot: -0.24147 ]
	SubspaceRotationAdjust: set factor to 0.0368
ElecMinimize: Iter:   5  G: -1059.053732902950060  |grad|_K:  1.956e-06  alpha:  7.090e-01  linmin: -3.325e-05  t[s]:   1540.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell:	Completed after 24 iterations at t[s]:   1541.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell:	Completed after 15 iterations at t[s]:   1541.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.557727  magneticMoment: [ Abs: 1.26348  Tot: -0.25169 ]
	SubspaceRotationAdjust: set factor to 0.0395
ElecMinimize: Iter:   6  G: -1059.054833633301314  |grad|_K:  2.046e-06  alpha:  8.240e-01  linmin:  2.491e-05  t[s]:   1542.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell:	Completed after 25 iterations at t[s]:   1543.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell:	Completed after 3 iterations at t[s]:   1543.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.528078  magneticMoment: [ Abs: 1.26503  Tot: -0.24084 ]
	SubspaceRotationAdjust: set factor to 0.0433
ElecMinimize: Iter:   7  G: -1059.056049716603411  |grad|_K:  2.008e-06  alpha:  8.336e-01  linmin: -1.450e-05  t[s]:   1544.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell:	Completed after 21 iterations at t[s]:   1545.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell:	Completed after 9 iterations at t[s]:   1546.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.536367  magneticMoment: [ Abs: 1.26953  Tot: -0.24835 ]
	SubspaceRotationAdjust: set factor to 0.0485
ElecMinimize: Iter:   8  G: -1059.057310596517254  |grad|_K:  2.081e-06  alpha:  8.949e-01  linmin: -1.249e-05  t[s]:   1547.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell:	Completed after 19 iterations at t[s]:   1547.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell:	Completed after 5 iterations at t[s]:   1548.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540834  magneticMoment: [ Abs: 1.27410  Tot: -0.25730 ]
	SubspaceRotationAdjust: set factor to 0.0522
ElecMinimize: Iter:   9  G: -1059.058798818040032  |grad|_K:  2.141e-06  alpha:  9.834e-01  linmin: -5.986e-06  t[s]:   1549.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell:	Completed after 26 iterations at t[s]:   1549.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell:	Completed after 17 iterations at t[s]:   1550.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.521223  magneticMoment: [ Abs: 1.26846  Tot: -0.25558 ]
	SubspaceRotationAdjust: set factor to 0.0517
ElecMinimize: Iter:  10  G: -1059.060051820584704  |grad|_K:  2.062e-06  alpha:  7.820e-01  linmin:  9.464e-06  t[s]:   1551.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell:	Completed after 27 iterations at t[s]:   1552.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell:	Completed after 25 iterations at t[s]:   1552.85
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.562479  magneticMoment: [ Abs: 1.27098  Tot: -0.27392 ]
	SubspaceRotationAdjust: set factor to 0.0397
ElecMinimize: Iter:  11  G: -1059.060806311156284  |grad|_K:  1.755e-06  alpha:  5.096e-01  linmin:  1.407e-06  t[s]:   1553.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell:	Completed after 25 iterations at t[s]:   1554.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell:	Completed after 12 iterations at t[s]:   1555.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540957  magneticMoment: [ Abs: 1.26365  Tot: -0.26719 ]
	SubspaceRotationAdjust: set factor to 0.0313
ElecMinimize: Iter:  12  G: -1059.061306686896614  |grad|_K:  1.226e-06  alpha:  4.658e-01  linmin:  1.224e-06  t[s]:   1556.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell:	Completed after 15 iterations at t[s]:   1556.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell:	Completed after 7 iterations at t[s]:   1557.36
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.549270  magneticMoment: [ Abs: 1.26235  Tot: -0.27082 ]
	SubspaceRotationAdjust: set factor to 0.0337
ElecMinimize: Iter:  13  G: -1059.061631369895622  |grad|_K:  9.296e-07  alpha:  6.196e-01  linmin: -1.709e-06  t[s]:   1558.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell:	Completed after 17 iterations at t[s]:   1559.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell:	Completed after 1 iterations at t[s]:   1559.58
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.559215  magneticMoment: [ Abs: 1.26139  Tot: -0.27399 ]
	SubspaceRotationAdjust: set factor to 0.0331
ElecMinimize: Iter:  14  G: -1059.061813481664331  |grad|_K:  7.042e-07  alpha:  6.039e-01  linmin:  8.753e-06  t[s]:   1560.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell:	Completed after 19 iterations at t[s]:   1561.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell:	Completed after 9 iterations at t[s]:   1561.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551806  magneticMoment: [ Abs: 1.25791  Tot: -0.27031 ]
	SubspaceRotationAdjust: set factor to 0.0294
ElecMinimize: Iter:  15  G: -1059.061901724523523  |grad|_K:  4.656e-07  alpha:  5.108e-01  linmin: -1.781e-06  t[s]:   1562.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell:	Completed after 14 iterations at t[s]:   1563.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell:	Completed after 3 iterations at t[s]:   1564.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.556102  magneticMoment: [ Abs: 1.25690  Tot: -0.27098 ]
	SubspaceRotationAdjust: set factor to 0.0323
ElecMinimize: Iter:  16  G: -1059.061943812277605  |grad|_K:  3.393e-07  alpha:  5.560e-01  linmin: -1.338e-04  t[s]:   1565.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell:	Completed after 9 iterations at t[s]:   1565.74
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell:	Completed after 3 iterations at t[s]:   1566.34
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.557783  magneticMoment: [ Abs: 1.25572  Tot: -0.27074 ]
	SubspaceRotationAdjust: set factor to 0.0374
ElecMinimize: Iter:  17  G: -1059.061970252747415  |grad|_K:  2.799e-07  alpha:  6.547e-01  linmin: -1.293e-04  t[s]:   1567.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell:	Completed after 14 iterations at t[s]:   1567.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell:	Completed after 3 iterations at t[s]:   1568.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.554140  magneticMoment: [ Abs: 1.25392  Tot: -0.26862 ]
	SubspaceRotationAdjust: set factor to 0.039
ElecMinimize: Iter:  18  G: -1059.061986682041379  |grad|_K:  2.402e-07  alpha:  5.982e-01  linmin:  5.672e-04  t[s]:   1569.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell:	Completed after 11 iterations at t[s]:   1570.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell:	Completed after 0 iterations at t[s]:   1570.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.555872  magneticMoment: [ Abs: 1.25290  Tot: -0.26846 ]
	SubspaceRotationAdjust: set factor to 0.0454
ElecMinimize: Iter:  19  G: -1059.061999443737022  |grad|_K:  1.985e-07  alpha:  6.422e-01  linmin: -6.878e-04  t[s]:   1571.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell:	Completed after 4 iterations at t[s]:   1572.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell:	Completed after 0 iterations at t[s]:   1572.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.555202  magneticMoment: [ Abs: 1.25180  Tot: -0.26758 ]
	SubspaceRotationAdjust: set factor to 0.0553
ElecMinimize: Iter:  20  G: -1059.062009768828148  |grad|_K:  2.049e-07  alpha:  7.361e-01  linmin: -1.819e-04  t[s]:   1574.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell:	Completed after 14 iterations at t[s]:   1574.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell:	Completed after 3 iterations at t[s]:   1575.22
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551497  magneticMoment: [ Abs: 1.25023  Tot: -0.26555 ]
	SubspaceRotationAdjust: set factor to 0.0559
ElecMinimize: Iter:  21  G: -1059.062019643338317  |grad|_K:  2.271e-07  alpha:  6.700e-01  linmin:  6.133e-05  t[s]:   1576.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell:	Completed after 14 iterations at t[s]:   1576.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell:	Completed after 9 iterations at t[s]:   1577.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.554385  magneticMoment: [ Abs: 1.24970  Tot: -0.26613 ]
	SubspaceRotationAdjust: set factor to 0.0476
ElecMinimize: Iter:  22  G: -1059.062027725782173  |grad|_K:  2.008e-07  alpha:  4.538e-01  linmin:  6.184e-05  t[s]:   1578.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell:	Completed after 11 iterations at t[s]:   1579.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell:	Completed after 2 iterations at t[s]:   1579.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551665  magneticMoment: [ Abs: 1.24844  Tot: -0.26471 ]
	SubspaceRotationAdjust: set factor to 0.0513
ElecMinimize: Iter:  23  G: -1059.062035159241759  |grad|_K:  1.577e-07  alpha:  5.279e-01  linmin: -4.353e-04  t[s]:   1580.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell:	Completed after 9 iterations at t[s]:   1581.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell:	Completed after 3 iterations at t[s]:   1581.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.550110  magneticMoment: [ Abs: 1.24771  Tot: -0.26401 ]
	SubspaceRotationAdjust: set factor to 0.0547
ElecMinimize: Iter:  24  G: -1059.062041072417287  |grad|_K:  1.489e-07  alpha:  6.620e-01  linmin: -3.245e-04  t[s]:   1583.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell:	Completed after 13 iterations at t[s]:   1583.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell:	Completed after 6 iterations at t[s]:   1584.14
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552594  magneticMoment: [ Abs: 1.24792  Tot: -0.26511 ]
	SubspaceRotationAdjust: set factor to 0.046
ElecMinimize: Iter:  25  G: -1059.062045104549043  |grad|_K:  1.333e-07  alpha:  5.062e-01  linmin:  4.604e-04  t[s]:   1585.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell:	Completed after 9 iterations at t[s]:   1585.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell:	Completed after 3 iterations at t[s]:   1586.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551028  magneticMoment: [ Abs: 1.24763  Tot: -0.26471 ]
	SubspaceRotationAdjust: set factor to 0.0408
ElecMinimize: Iter:  26  G: -1059.062047737156263  |grad|_K:  9.700e-08  alpha:  4.417e-01  linmin: -1.257e-04  t[s]:   1587.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell:	Completed after 3 iterations at t[s]:   1587.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell:	Completed after 0 iterations at t[s]:   1588.50
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551162  magneticMoment: [ Abs: 1.24748  Tot: -0.26493 ]
	SubspaceRotationAdjust: set factor to 0.0482
ElecMinimize: Iter:  27  G: -1059.062049574004732  |grad|_K:  7.511e-08  alpha:  5.535e-01  linmin: -3.305e-04  t[s]:   1589.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell:	Completed after 8 iterations at t[s]:   1590.02
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell:	Completed after 0 iterations at t[s]:   1590.61
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552060  magneticMoment: [ Abs: 1.24744  Tot: -0.26542 ]
	SubspaceRotationAdjust: set factor to 0.0465
ElecMinimize: Iter:  28  G: -1059.062050544239810  |grad|_K:  7.038e-08  alpha:  4.884e-01  linmin: -4.577e-05  t[s]:   1591.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell:	Completed after 8 iterations at t[s]:   1592.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell:	Completed after 0 iterations at t[s]:   1592.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551318  magneticMoment: [ Abs: 1.24723  Tot: -0.26534 ]
	SubspaceRotationAdjust: set factor to 0.0438
ElecMinimize: Iter:  29  G: -1059.062051251437651  |grad|_K:  5.928e-08  alpha:  4.109e-01  linmin:  4.186e-04  t[s]:   1593.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell:	Completed after 2 iterations at t[s]:   1594.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell:	Completed after 0 iterations at t[s]:   1594.80
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551691  magneticMoment: [ Abs: 1.24716  Tot: -0.26576 ]
	SubspaceRotationAdjust: set factor to 0.0582
ElecMinimize: Iter:  30  G: -1059.062051895064997  |grad|_K:  4.718e-08  alpha:  5.268e-01  linmin: -1.055e-03  t[s]:   1595.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell:	Completed after 3 iterations at t[s]:   1596.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell:	Completed after 0 iterations at t[s]:   1596.86
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552346  magneticMoment: [ Abs: 1.24707  Tot: -0.26622 ]
	SubspaceRotationAdjust: set factor to 0.0587
ElecMinimize: Iter:  31  G: -1059.062052298057779  |grad|_K:  4.789e-08  alpha:  4.985e-01  linmin: -1.313e-03  t[s]:   1597.85
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell:	Completed after 3 iterations at t[s]:   1598.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell:	Completed after 0 iterations at t[s]:   1599.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551468  magneticMoment: [ Abs: 1.24642  Tot: -0.26600 ]
	SubspaceRotationAdjust: set factor to 0.0661
ElecMinimize: Iter:  32  G: -1059.062052671786660  |grad|_K:  4.350e-08  alpha:  4.469e-01  linmin: -6.035e-04  t[s]:   1600.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell:	Completed after 3 iterations at t[s]:   1600.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell:	Completed after 0 iterations at t[s]:   1601.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551007  magneticMoment: [ Abs: 1.24583  Tot: -0.26609 ]
	SubspaceRotationAdjust: set factor to 0.0794
ElecMinimize: Iter:  33  G: -1059.062053038891236  |grad|_K:  4.201e-08  alpha:  5.240e-01  linmin: -1.298e-03  t[s]:   1602.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell:	Completed after 3 iterations at t[s]:   1602.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell:	Completed after 0 iterations at t[s]:   1603.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551974  magneticMoment: [ Abs: 1.24541  Tot: -0.26690 ]
	SubspaceRotationAdjust: set factor to 0.0934
ElecMinimize: Iter:  34  G: -1059.062053436470023  |grad|_K:  4.313e-08  alpha:  5.948e-01  linmin: -2.613e-04  t[s]:   1604.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell:	Completed after 8 iterations at t[s]:   1604.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell:	Completed after 5 iterations at t[s]:   1605.33
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552565  magneticMoment: [ Abs: 1.24513  Tot: -0.26731 ]
	SubspaceRotationAdjust: set factor to 0.0655
ElecMinimize: Iter:  35  G: -1059.062053528000433  |grad|_K:  7.136e-08  alpha:  2.362e-01  linmin:  1.279e-03  t[s]:   1606.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell:	Completed after 3 iterations at t[s]:   1606.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell:	Completed after 0 iterations at t[s]:   1607.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.552263  magneticMoment: [ Abs: 1.24437  Tot: -0.26752 ]
	SubspaceRotationAdjust: set factor to 0.0693
ElecMinimize: Iter:  36  G: -1059.062053754827048  |grad|_K:  5.479e-08  alpha:  1.479e-01  linmin:  2.818e-04  t[s]:   1608.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell:	Completed after 6 iterations at t[s]:   1608.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell:	Completed after 0 iterations at t[s]:   1609.52
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551489  magneticMoment: [ Abs: 1.24379  Tot: -0.26738 ]
	SubspaceRotationAdjust: set factor to 0.0659
ElecMinimize: Iter:  37  G: -1059.062053889540948  |grad|_K:  3.997e-08  alpha:  1.337e-01  linmin:  1.186e-04  t[s]:   1610.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell:	Completed after 0 iterations at t[s]:   1611.02
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell:	Completed after 5 iterations at t[s]:   1611.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell:	Completed after 2 iterations at t[s]:   1612.20
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.550787  magneticMoment: [ Abs: 1.24301  Tot: -0.26728 ]
	SubspaceRotationAdjust: set factor to 0.0625
ElecMinimize: Iter:  38  G: -1059.062054038653969  |grad|_K:  4.199e-08  alpha:  2.872e-01  linmin:  5.266e-04  t[s]:   1613.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell:	Completed after 3 iterations at t[s]:   1613.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell:	Completed after 0 iterations at t[s]:   1614.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551037  magneticMoment: [ Abs: 1.24231  Tot: -0.26756 ]
	SubspaceRotationAdjust: set factor to 0.0896
ElecMinimize: Iter:  39  G: -1059.062054187137392  |grad|_K:  3.784e-08  alpha:  2.521e-01  linmin:  5.271e-05  t[s]:   1615.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell:	Completed after 7 iterations at t[s]:   1615.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell:	Completed after 0 iterations at t[s]:   1616.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551507  magneticMoment: [ Abs: 1.24199  Tot: -0.26785 ]
	SubspaceRotationAdjust: set factor to 0.0736
ElecMinimize: Iter:  40  G: -1059.062054276868594  |grad|_K:  5.309e-08  alpha:  1.604e-01  linmin:  3.635e-03  t[s]:   1617.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell:	Completed after 0 iterations at t[s]:   1617.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell:	Completed after 0 iterations at t[s]:   1618.52
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551577  magneticMoment: [ Abs: 1.24126  Tot: -0.26812 ]
	SubspaceRotationAdjust: set factor to 0.0643
ElecMinimize: Iter:  41  G: -1059.062054369198222  |grad|_K:  4.662e-08  alpha:  1.477e-01  linmin:  1.533e-06  t[s]:   1619.50
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 4.256e-07

Computing DFT-D3 correction:
# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985
# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885
# coordination-number N 1.112
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.05
EvdW_6 =   -0.120335
EvdW_8 =   -0.212889

# Ionic positions in cartesian coordinates:
ion C  15.506819494690767   8.965541485450226  29.741832111246694 1
ion C   6.497815380567920   0.176019133108414  23.724838669612947 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343757838235220   9.088006069611108  29.244977028460564 1
ion C   0.302781208989874   0.175064433444014  23.455642145115096 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.538140178121255   3.563642905556303  29.244988570239094 1
ion C   9.566704412632488   5.531256635334659  24.014205103077039 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.158774582684197   3.560973445965934  28.976843573211511 1
ion C   3.394430459665444   5.543497895589463  23.724865820090749 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.068959130506959   0.053159561027138  31.129778235450146 1
ion Hf  12.558461299472228   7.260939585326445  26.600617309286825 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.089731102903726   0.052265001747128  30.870514307481329 1
ion Hf   6.368064063852217   7.260572373239066  26.331371951933356 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.274848411289348   5.362260504239512  31.121950853377086 1
ion Hf   9.469558529196389   1.896466681639920  26.331142262935970 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.423723862596754   5.233102248149944  31.670853528863049 1
ion Hf   3.296302668651952   1.905914603186367  26.037715404235808 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.233839799543697   5.336788208526175  34.772106190143695 1

# Forces in Cartesian coordinates:
force C  -0.000115235252488  -0.000058133787873   0.001873730487236 1
force C  -0.000083646539720  -0.000038625538850   0.000839846523760 1
force C   0.000189810721123   0.000109144756825  -0.002369538962842 0
force C   0.000145019079758   0.000084193622116  -0.003486871094753 0
force C  -0.001057005997497  -0.000668938496486   0.023831075392721 0
force C   0.000009172314596   0.000858752602145  -0.000492365465624 1
force C   0.000014794201877   0.000006712553073   0.000815489906254 1
force C   0.000137171052815   0.000148195204924  -0.002439368043056 0
force C   0.000145222189301  -0.000196221187649  -0.003245404658557 0
force C  -0.001086844501284  -0.000627729035733   0.023878328178479 0
force C   0.000745744742405  -0.000411720919833  -0.000457810894081 1
force C  -0.000034771011364  -0.000018367295785   0.000370802248508 1
force C   0.000197892924850   0.000045426133629  -0.002439782729693 0
force C  -0.000098279235046   0.000223957984452  -0.003245831628546 0
force C  -0.001002216213096  -0.000579052412465   0.023429691118698 0
force C  -0.000469699651183  -0.000303866242793  -0.000343240489557 1
force C  -0.000074859417429  -0.000053235566206   0.000844484704546 1
force C   0.000061079189559   0.000036081271739  -0.000986987088863 0
force C   0.000378095924385   0.000218884306590  -0.003173742387108 0
force C  -0.001106946374022  -0.000582551870524   0.023830545531028 0
force Hf   0.001192303359717  -0.000762936483669   0.000170240178658 1
force Hf   0.001515910787086   0.000865128092553  -0.001949314388245 1
force Hf   0.000461325936069   0.000265115479335  -0.001006655315331 0
force Hf  -0.000441420099933  -0.000105635189259   0.011346800132948 0
force Hf   0.001240128442799   0.000715978023815  -0.023682121006055 0
force Hf  -0.001099790910810  -0.000634969468384   0.000003106255769 1
force Hf  -0.001377717329858   0.000826894569702  -0.001736460634137 1
force Hf   0.000475628316216  -0.001103751294367  -0.000779671094489 0
force Hf  -0.000247569686159  -0.000142968198392   0.011386863052324 0
force Hf   0.001154070319167   0.000749727153719  -0.023799456496047 0
force Hf  -0.000082370004666  -0.000072393146470  -0.002966480808758 1
force Hf   0.000028706538503  -0.001605410412560  -0.001715028929556 1
force Hf  -0.000718626142353   0.000961661170777  -0.000793545160731 0
force Hf  -0.000364695882036  -0.000209759932053   0.012285943466809 0
force Hf   0.001225348055036   0.000626123244686  -0.023797421739359 0
force Hf  -0.000173105571386   0.001401080733681   0.000088224781077 1
force Hf   0.000025271421331   0.000018115795240  -0.002761932272718 1
force Hf   0.001609595616094   0.000932736024275  -0.000681334681660 0
force Hf  -0.000311377912493  -0.000328949000116   0.011346356703577 0
force Hf   0.001163097938777   0.000673113269481  -0.023640410044028 0
force N  -0.000492691478324  -0.000273401152058  -0.005399340091090 1

# Energy components:
   A_diel =       -0.7118523933825396
   Eewald =    38779.6693761472270126
       EH =    39752.6947013274257188
     Eloc =   -79601.4249698905332480
      Enl =     -270.1534625975173185
     EvdW =       -0.3332234850449560
      Exc =     -796.6865276257407231
 Exc_core =      594.6258066030057989
       KE =      421.4123961704768817
  MuShift =       -0.0076089625025492
-------------------------------------
     Etot =    -1120.9153647065857058
       TS =        0.0014892958831286
-------------------------------------
        F =    -1120.9168540024688809
      muN =      -61.8547996332706518
-------------------------------------
        G =    -1059.0620543691982220

IonicMinimize: Iter:   8  G: -1059.062054369198222  |grad|_K:  1.234e-03  alpha:  5.174e-01  linmin: -6.655e-02  t[s]:   1625.50

#--- Lowdin population analysis ---
# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223
# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185
# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115
# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005
# oxidation-state N -0.863
# magnetic-moments N -0.008


Computing DFT-D3 correction:
# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985
# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885
# coordination-number N 1.121
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120383
EvdW_8 =   -0.213095
Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell:	Completed after 33 iterations at t[s]:   1627.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.551577  magneticMoment: [ Abs: 1.24722  Tot: -0.27445 ]
ElecMinimize: Iter:   0  G: -1058.902944471796445  |grad|_K:  3.027e-05  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell:	Completed after 37 iterations at t[s]:   1629.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell:	Completed after 34 iterations at t[s]:   1629.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.816356  magneticMoment: [ Abs: 1.25608  Tot: -0.35171 ]
	SubspaceRotationAdjust: set factor to 0.0478
ElecMinimize: Iter:   1  G: -1059.029958199501834  |grad|_K:  1.633e-05  alpha:  3.959e-01  linmin:  2.363e-04  t[s]:   1630.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell:	Completed after 32 iterations at t[s]:   1631.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell:	Completed after 31 iterations at t[s]:   1632.08
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.514449  magneticMoment: [ Abs: 1.21408  Tot: -0.25031 ]
	SubspaceRotationAdjust: set factor to 0.0262
ElecMinimize: Iter:   2  G: -1059.048574913436823  |grad|_K:  5.797e-06  alpha:  2.104e-01  linmin:  2.077e-03  t[s]:   1633.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell:	Completed after 19 iterations at t[s]:   1633.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell:	Completed after 21 iterations at t[s]:   1634.23
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.534292  magneticMoment: [ Abs: 1.22662  Tot: -0.26530 ]
	SubspaceRotationAdjust: set factor to 0.0316
ElecMinimize: Iter:   3  G: -1059.055166168966707  |grad|_K:  2.867e-06  alpha:  5.729e-01  linmin: -1.096e-04  t[s]:   1635.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell:	Completed after 26 iterations at t[s]:   1635.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell:	Completed after 9 iterations at t[s]:   1636.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.555809  magneticMoment: [ Abs: 1.22932  Tot: -0.27390 ]
	SubspaceRotationAdjust: set factor to 0.0327
ElecMinimize: Iter:   4  G: -1059.056884219270842  |grad|_K:  1.934e-06  alpha:  5.984e-01  linmin: -3.950e-05  t[s]:   1637.36
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell:	Completed after 25 iterations at t[s]:   1637.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell:	Completed after 11 iterations at t[s]:   1638.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.525925  magneticMoment: [ Abs: 1.22387  Tot: -0.26487 ]
	SubspaceRotationAdjust: set factor to 0.0336
ElecMinimize: Iter:   5  G: -1059.057723388025579  |grad|_K:  1.567e-06  alpha:  6.425e-01  linmin: -3.390e-07  t[s]:   1639.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell:	Completed after 23 iterations at t[s]:   1640.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell:	Completed after 15 iterations at t[s]:   1640.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538231  magneticMoment: [ Abs: 1.22682  Tot: -0.27304 ]
	SubspaceRotationAdjust: set factor to 0.0378
ElecMinimize: Iter:   6  G: -1059.058411545034005  |grad|_K:  1.440e-06  alpha:  8.034e-01  linmin:  1.768e-05  t[s]:   1641.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell:	Completed after 14 iterations at t[s]:   1642.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell:	Completed after 4 iterations at t[s]:   1642.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.527264  magneticMoment: [ Abs: 1.22537  Tot: -0.27440 ]
	SubspaceRotationAdjust: set factor to 0.0454
ElecMinimize: Iter:   7  G: -1059.059037841216877  |grad|_K:  1.350e-06  alpha:  8.667e-01  linmin: -5.638e-06  t[s]:   1643.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell:	Completed after 11 iterations at t[s]:   1644.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell:	Completed after 3 iterations at t[s]:   1644.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.520097  magneticMoment: [ Abs: 1.22295  Tot: -0.27774 ]
	SubspaceRotationAdjust: set factor to 0.0525
ElecMinimize: Iter:   8  G: -1059.059618341934765  |grad|_K:  1.488e-06  alpha:  9.129e-01  linmin: -7.379e-06  t[s]:   1645.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell:	Completed after 24 iterations at t[s]:   1646.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell:	Completed after 8 iterations at t[s]:   1647.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540131  magneticMoment: [ Abs: 1.22481  Tot: -0.29281 ]
	SubspaceRotationAdjust: set factor to 0.053
ElecMinimize: Iter:   9  G: -1059.060292400125036  |grad|_K:  1.712e-06  alpha:  8.715e-01  linmin:  5.090e-07  t[s]:   1648.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell:	Completed after 27 iterations at t[s]:   1648.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell:	Completed after 24 iterations at t[s]:   1649.33
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.509035  magneticMoment: [ Abs: 1.21578  Tot: -0.29057 ]
	SubspaceRotationAdjust: set factor to 0.0441
ElecMinimize: Iter:  10  G: -1059.060890047971498  |grad|_K:  1.720e-06  alpha:  5.832e-01  linmin: -3.233e-06  t[s]:   1650.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell:	Completed after 26 iterations at t[s]:   1650.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell:	Completed after 5 iterations at t[s]:   1651.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540791  magneticMoment: [ Abs: 1.21615  Tot: -0.30600 ]
	SubspaceRotationAdjust: set factor to 0.0369
ElecMinimize: Iter:  11  G: -1059.061477327864395  |grad|_K:  1.420e-06  alpha:  5.688e-01  linmin: -2.600e-06  t[s]:   1652.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell:	Completed after 18 iterations at t[s]:   1653.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell:	Completed after 3 iterations at t[s]:   1653.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538209  magneticMoment: [ Abs: 1.21093  Tot: -0.30896 ]
	SubspaceRotationAdjust: set factor to 0.038
ElecMinimize: Iter:  12  G: -1059.061909339317936  |grad|_K:  1.088e-06  alpha:  6.137e-01  linmin: -1.096e-05  t[s]:   1654.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell:	Completed after 17 iterations at t[s]:   1655.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell:	Completed after 0 iterations at t[s]:   1655.71
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.535755  magneticMoment: [ Abs: 1.20755  Tot: -0.31045 ]
	SubspaceRotationAdjust: set factor to 0.0384
ElecMinimize: Iter:  13  G: -1059.062163653665721  |grad|_K:  8.476e-07  alpha:  6.141e-01  linmin: -5.005e-06  t[s]:   1656.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell:	Completed after 19 iterations at t[s]:   1657.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell:	Completed after 0 iterations at t[s]:   1657.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.547067  magneticMoment: [ Abs: 1.20717  Tot: -0.31441 ]
	SubspaceRotationAdjust: set factor to 0.0341
ElecMinimize: Iter:  14  G: -1059.062316458588384  |grad|_K:  6.575e-07  alpha:  6.092e-01  linmin:  3.131e-05  t[s]:   1658.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell:	Completed after 19 iterations at t[s]:   1659.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell:	Completed after 9 iterations at t[s]:   1659.97
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538581  magneticMoment: [ Abs: 1.20361  Tot: -0.31132 ]
	SubspaceRotationAdjust: set factor to 0.0292
ElecMinimize: Iter:  15  G: -1059.062395028598985  |grad|_K:  4.418e-07  alpha:  5.226e-01  linmin:  1.009e-05  t[s]:   1660.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell:	Completed after 13 iterations at t[s]:   1661.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell:	Completed after 0 iterations at t[s]:   1662.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541874  magneticMoment: [ Abs: 1.20285  Tot: -0.31157 ]
	SubspaceRotationAdjust: set factor to 0.0321
ElecMinimize: Iter:  16  G: -1059.062432436099016  |grad|_K:  3.099e-07  alpha:  5.494e-01  linmin: -1.302e-04  t[s]:   1663.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell:	Completed after 11 iterations at t[s]:   1663.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell:	Completed after 0 iterations at t[s]:   1664.16
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.543741  magneticMoment: [ Abs: 1.20217  Tot: -0.31149 ]
	SubspaceRotationAdjust: set factor to 0.0359
ElecMinimize: Iter:  17  G: -1059.062453134020416  |grad|_K:  2.520e-07  alpha:  6.133e-01  linmin: -3.018e-04  t[s]:   1665.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell:	Completed after 14 iterations at t[s]:   1665.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell:	Completed after 0 iterations at t[s]:   1666.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540675  magneticMoment: [ Abs: 1.20069  Tot: -0.30995 ]
	SubspaceRotationAdjust: set factor to 0.0374
ElecMinimize: Iter:  18  G: -1059.062466416858115  |grad|_K:  2.005e-07  alpha:  5.928e-01  linmin:  7.245e-04  t[s]:   1667.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell:	Completed after 9 iterations at t[s]:   1667.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell:	Completed after 1 iterations at t[s]:   1668.41
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541787  magneticMoment: [ Abs: 1.19980  Tot: -0.30964 ]
	SubspaceRotationAdjust: set factor to 0.0437
ElecMinimize: Iter:  19  G: -1059.062476009572038  |grad|_K:  1.602e-07  alpha:  6.954e-01  linmin: -8.311e-04  t[s]:   1669.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell:	Completed after 4 iterations at t[s]:   1669.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell:	Completed after 0 iterations at t[s]:   1670.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541262  magneticMoment: [ Abs: 1.19876  Tot: -0.30905 ]
	SubspaceRotationAdjust: set factor to 0.0533
ElecMinimize: Iter:  20  G: -1059.062482184169767  |grad|_K:  1.578e-07  alpha:  6.764e-01  linmin: -3.609e-05  t[s]:   1671.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell:	Completed after 11 iterations at t[s]:   1672.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 0 iterations at t[s]:   1672.65
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539066  magneticMoment: [ Abs: 1.19730  Tot: -0.30808 ]
	SubspaceRotationAdjust: set factor to 0.0564
ElecMinimize: Iter:  21  G: -1059.062487958443171  |grad|_K:  1.664e-07  alpha:  6.637e-01  linmin:  1.865e-04  t[s]:   1673.60
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell:	Completed after 13 iterations at t[s]:   1674.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell:	Completed after 4 iterations at t[s]:   1674.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541469  magneticMoment: [ Abs: 1.19658  Tot: -0.30878 ]
	SubspaceRotationAdjust: set factor to 0.0509
ElecMinimize: Iter:  22  G: -1059.062492968086644  |grad|_K:  1.572e-07  alpha:  5.243e-01  linmin:  1.746e-04  t[s]:   1675.74
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell:	Completed after 11 iterations at t[s]:   1676.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 2 iterations at t[s]:   1676.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539379  magneticMoment: [ Abs: 1.19509  Tot: -0.30829 ]
	SubspaceRotationAdjust: set factor to 0.0477
ElecMinimize: Iter:  23  G: -1059.062496952062475  |grad|_K:  1.293e-07  alpha:  4.689e-01  linmin: -3.698e-05  t[s]:   1677.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 5 iterations at t[s]:   1678.38
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell:	Completed after 3 iterations at t[s]:   1678.97
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539703  magneticMoment: [ Abs: 1.19362  Tot: -0.30867 ]
	SubspaceRotationAdjust: set factor to 0.0514
ElecMinimize: Iter:  24  G: -1059.062500778048616  |grad|_K:  1.087e-07  alpha:  6.534e-01  linmin: -1.520e-04  t[s]:   1679.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell:	Completed after 3 iterations at t[s]:   1680.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell:	Completed after 0 iterations at t[s]:   1681.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539837  magneticMoment: [ Abs: 1.19225  Tot: -0.30926 ]
	SubspaceRotationAdjust: set factor to 0.0555
ElecMinimize: Iter:  25  G: -1059.062503688656079  |grad|_K:  9.484e-08  alpha:  6.994e-01  linmin: -6.209e-05  t[s]:   1682.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell:	Completed after 5 iterations at t[s]:   1682.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell:	Completed after 0 iterations at t[s]:   1683.20
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539085  magneticMoment: [ Abs: 1.19101  Tot: -0.30971 ]
	SubspaceRotationAdjust: set factor to 0.0594
ElecMinimize: Iter:  26  G: -1059.062505574902161  |grad|_K:  8.141e-08  alpha:  5.966e-01  linmin:  2.708e-04  t[s]:   1684.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell:	Completed after 2 iterations at t[s]:   1684.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell:	Completed after 0 iterations at t[s]:   1685.27
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539674  magneticMoment: [ Abs: 1.19010  Tot: -0.31072 ]
	SubspaceRotationAdjust: set factor to 0.0661
ElecMinimize: Iter:  27  G: -1059.062506845925782  |grad|_K:  6.367e-08  alpha:  5.620e-01  linmin: -1.781e-04  t[s]:   1686.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 2 iterations at t[s]:   1686.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell:	Completed after 0 iterations at t[s]:   1687.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539047  magneticMoment: [ Abs: 1.18857  Tot: -0.31116 ]
	SubspaceRotationAdjust: set factor to 0.0778
ElecMinimize: Iter:  28  G: -1059.062507797766102  |grad|_K:  5.681e-08  alpha:  6.598e-01  linmin: -6.731e-04  t[s]:   1688.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell:	Completed after 3 iterations at t[s]:   1688.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell:	Completed after 0 iterations at t[s]:   1689.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538464  magneticMoment: [ Abs: 1.18694  Tot: -0.31167 ]
	SubspaceRotationAdjust: set factor to 0.0892
ElecMinimize: Iter:  29  G: -1059.062508517368769  |grad|_K:  5.800e-08  alpha:  6.143e-01  linmin: -2.386e-04  t[s]:   1690.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell:	Completed after 8 iterations at t[s]:   1691.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell:	Completed after 0 iterations at t[s]:   1691.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539507  magneticMoment: [ Abs: 1.18564  Tot: -0.31304 ]
	SubspaceRotationAdjust: set factor to 0.0821
ElecMinimize: Iter:  30  G: -1059.062509137753750  |grad|_K:  6.530e-08  alpha:  5.132e-01  linmin:  8.093e-04  t[s]:   1692.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell:	Completed after 9 iterations at t[s]:   1693.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 4 iterations at t[s]:   1694.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538524  magneticMoment: [ Abs: 1.18417  Tot: -0.31334 ]
	SubspaceRotationAdjust: set factor to 0.0675
ElecMinimize: Iter:  31  G: -1059.062509446604963  |grad|_K:  6.180e-08  alpha:  2.453e-01  linmin:  6.783e-04  t[s]:   1695.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 4 iterations at t[s]:   1695.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 0 iterations at t[s]:   1696.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538682  magneticMoment: [ Abs: 1.18227  Tot: -0.31409 ]
	SubspaceRotationAdjust: set factor to 0.0993
ElecMinimize: Iter:  32  G: -1059.062509871645943  |grad|_K:  4.925e-08  alpha:  3.193e-01  linmin: -1.806e-03  t[s]:   1697.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell:	Completed after 8 iterations at t[s]:   1697.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell:	Completed after 3 iterations at t[s]:   1698.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539275  magneticMoment: [ Abs: 1.18161  Tot: -0.31461 ]
	SubspaceRotationAdjust: set factor to 0.0736
ElecMinimize: Iter:  33  G: -1059.062509988847069  |grad|_K:  6.953e-08  alpha:  1.818e-01  linmin: -1.240e-04  t[s]:   1699.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell:	Completed after 1 iterations at t[s]:   1700.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell:	Completed after 0 iterations at t[s]:   1700.63
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539086  magneticMoment: [ Abs: 1.17961  Tot: -0.31558 ]
	SubspaceRotationAdjust: set factor to 0.0794
ElecMinimize: Iter:  34  G: -1059.062510371175449  |grad|_K:  6.692e-08  alpha:  2.218e-01  linmin: -2.296e-04  t[s]:   1701.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell:	Completed after 9 iterations at t[s]:   1702.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 4 iterations at t[s]:   1702.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538430  magneticMoment: [ Abs: 1.17854  Tot: -0.31590 ]
	SubspaceRotationAdjust: set factor to 0.0673
ElecMinimize: Iter:  35  G: -1059.062510494402886  |grad|_K:  5.553e-08  alpha:  1.094e-01  linmin:  4.958e-04  t[s]:   1704.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell:	Completed after 0 iterations at t[s]:   1704.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell:	Completed after 3 iterations at t[s]:   1705.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537643  magneticMoment: [ Abs: 1.17618  Tot: -0.31666 ]
	SubspaceRotationAdjust: set factor to 0.0738
ElecMinimize: Iter:  36  G: -1059.062510754250980  |grad|_K:  5.612e-08  alpha:  3.133e-01  linmin:  1.188e-03  t[s]:   1706.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell:	Completed after 4 iterations at t[s]:   1706.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 0 iterations at t[s]:   1707.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538185  magneticMoment: [ Abs: 1.17396  Tot: -0.31778 ]
	SubspaceRotationAdjust: set factor to 0.091
ElecMinimize: Iter:  37  G: -1059.062511030928363  |grad|_K:  5.448e-08  alpha:  2.891e-01  linmin:  1.443e-04  t[s]:   1708.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell:	Completed after 9 iterations at t[s]:   1709.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell:	Completed after 4 iterations at t[s]:   1709.68
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538704  magneticMoment: [ Abs: 1.17269  Tot: -0.31842 ]
	SubspaceRotationAdjust: set factor to 0.0829
ElecMinimize: Iter:  38  G: -1059.062511172864788  |grad|_K:  5.901e-08  alpha:  1.604e-01  linmin:  4.311e-04  t[s]:   1710.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell:	Completed after 0 iterations at t[s]:   1711.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell:	Completed after 0 iterations at t[s]:   1711.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538427  magneticMoment: [ Abs: 1.17044  Tot: -0.31910 ]
	SubspaceRotationAdjust: set factor to 0.0731
ElecMinimize: Iter:  39  G: -1059.062511411984588  |grad|_K:  5.938e-08  alpha:  2.075e-01  linmin:  2.510e-06  t[s]:   1712.95
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell:	Completed after 8 iterations at t[s]:   1713.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell:	Completed after 4 iterations at t[s]:   1714.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537770  magneticMoment: [ Abs: 1.16929  Tot: -0.31925 ]
	SubspaceRotationAdjust: set factor to 0.0608
ElecMinimize: Iter:  40  G: -1059.062511485223467  |grad|_K:  4.751e-08  alpha:  9.073e-02  linmin:  1.208e-03  t[s]:   1715.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell:	Completed after 0 iterations at t[s]:   1715.70
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell:	Completed after 3 iterations at t[s]:   1716.29
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell:	Completed after 0 iterations at t[s]:   1716.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537037  magneticMoment: [ Abs: 1.16687  Tot: -0.31981 ]
	SubspaceRotationAdjust: set factor to 0.0707
ElecMinimize: Iter:  41  G: -1059.062511688197901  |grad|_K:  4.485e-08  alpha:  2.953e-01  linmin: -9.504e-04  t[s]:   1717.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell:	Completed after 1 iterations at t[s]:   1718.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell:	Completed after 0 iterations at t[s]:   1719.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537511  magneticMoment: [ Abs: 1.16450  Tot: -0.32089 ]
	SubspaceRotationAdjust: set factor to 0.0916
ElecMinimize: Iter:  42  G: -1059.062511952216710  |grad|_K:  5.151e-08  alpha:  3.500e-01  linmin: -3.660e-04  t[s]:   1720.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell:	Completed after 8 iterations at t[s]:   1720.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 5 iterations at t[s]:   1721.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538228  magneticMoment: [ Abs: 1.16350  Tot: -0.32158 ]
	SubspaceRotationAdjust: set factor to 0.0794
ElecMinimize: Iter:  43  G: -1059.062512034505971  |grad|_K:  5.789e-08  alpha:  1.202e-01  linmin:  2.756e-03  t[s]:   1722.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 2 iterations at t[s]:   1722.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell:	Completed after 0 iterations at t[s]:   1723.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538721  magneticMoment: [ Abs: 1.16185  Tot: -0.32241 ]
	SubspaceRotationAdjust: set factor to 0.0758
ElecMinimize: Iter:  44  G: -1059.062512167711020  |grad|_K:  5.402e-08  alpha:  1.406e-01  linmin: -3.375e-03  t[s]:   1724.55
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell:	Completed after 3 iterations at t[s]:   1725.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 0 iterations at t[s]:   1725.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538411  magneticMoment: [ Abs: 1.15965  Tot: -0.32304 ]
	SubspaceRotationAdjust: set factor to 0.104
ElecMinimize: Iter:  45  G: -1059.062512405485450  |grad|_K:  4.369e-08  alpha:  1.859e-01  linmin: -3.344e-03  t[s]:   1726.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell:	Completed after 7 iterations at t[s]:   1727.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 3 iterations at t[s]:   1727.86
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537965  magneticMoment: [ Abs: 1.15857  Tot: -0.32315 ]
	SubspaceRotationAdjust: set factor to 0.1
ElecMinimize: Iter:  46  G: -1059.062512464390466  |grad|_K:  5.424e-08  alpha:  1.172e-01  linmin: -1.611e-03  t[s]:   1728.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell:	Completed after 2 iterations at t[s]:   1729.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell:	Completed after 0 iterations at t[s]:   1730.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537630  magneticMoment: [ Abs: 1.15578  Tot: -0.32355 ]
	SubspaceRotationAdjust: set factor to 0.093
ElecMinimize: Iter:  47  G: -1059.062512701774040  |grad|_K:  5.216e-08  alpha:  1.910e-01  linmin: -4.758e-03  t[s]:   1731.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 6 iterations at t[s]:   1731.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell:	Completed after 0 iterations at t[s]:   1732.32
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538058  magneticMoment: [ Abs: 1.15392  Tot: -0.32402 ]
	SubspaceRotationAdjust: set factor to 0.102
ElecMinimize: Iter:  48  G: -1059.062512853461612  |grad|_K:  5.557e-08  alpha:  1.402e-01  linmin:  4.217e-04  t[s]:   1733.39
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell:	Completed after 4 iterations at t[s]:   1733.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 0 iterations at t[s]:   1734.51
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538968  magneticMoment: [ Abs: 1.15154  Tot: -0.32494 ]
	SubspaceRotationAdjust: set factor to 0.114
ElecMinimize: Iter:  49  G: -1059.062513032994957  |grad|_K:  5.692e-08  alpha:  1.703e-01  linmin: -1.420e-03  t[s]:   1735.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell:	Completed after 3 iterations at t[s]:   1736.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell:	Completed after 0 iterations at t[s]:   1736.69
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539597  magneticMoment: [ Abs: 1.14906  Tot: -0.32597 ]
	SubspaceRotationAdjust: set factor to 0.092
ElecMinimize: Iter:  50  G: -1059.062513248830101  |grad|_K:  7.614e-08  alpha:  1.712e-01  linmin: -1.199e-03  t[s]:   1737.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell:	Completed after 8 iterations at t[s]:   1738.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell:	Completed after 3 iterations at t[s]:   1738.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539269  magneticMoment: [ Abs: 1.14591  Tot: -0.32687 ]
	SubspaceRotationAdjust: set factor to 0.121
ElecMinimize: Iter:  51  G: -1059.062513515224509  |grad|_K:  6.277e-08  alpha:  1.128e-01  linmin:  8.568e-04  t[s]:   1740.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell:	Completed after 4 iterations at t[s]:   1740.57
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 0 iterations at t[s]:   1741.15
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538509  magneticMoment: [ Abs: 1.14273  Tot: -0.32743 ]
	SubspaceRotationAdjust: set factor to 0.143
ElecMinimize: Iter:  52  G: -1059.062513708082861  |grad|_K:  6.293e-08  alpha:  1.544e-01  linmin: -9.734e-04  t[s]:   1742.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell:	Completed after 8 iterations at t[s]:   1742.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell:	Completed after 3 iterations at t[s]:   1743.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538072  magneticMoment: [ Abs: 1.14065  Tot: -0.32765 ]
	SubspaceRotationAdjust: set factor to 0.0956
ElecMinimize: Iter:  53  G: -1059.062513796216535  |grad|_K:  1.025e-07  alpha:  9.401e-02  linmin: -9.567e-04  t[s]:   1744.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell:	Completed after 3 iterations at t[s]:   1744.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell:	Completed after 0 iterations at t[s]:   1745.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538157  magneticMoment: [ Abs: 1.13598  Tot: -0.32835 ]
	SubspaceRotationAdjust: set factor to 0.0738
ElecMinimize: Iter:  54  G: -1059.062514128328758  |grad|_K:  9.514e-08  alpha:  8.027e-02  linmin:  2.733e-04  t[s]:   1746.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell:	Completed after 8 iterations at t[s]:   1747.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell:	Completed after 3 iterations at t[s]:   1747.78
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538729  magneticMoment: [ Abs: 1.13376  Tot: -0.32886 ]
	SubspaceRotationAdjust: set factor to 0.111
ElecMinimize: Iter:  55  G: -1059.062514244907334  |grad|_K:  6.779e-08  alpha:  4.616e-02  linmin:  2.264e-04  t[s]:   1748.84
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell:	Completed after 1 iterations at t[s]:   1749.38
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell:	Completed after 8 iterations at t[s]:   1749.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell:	Completed after 0 iterations at t[s]:   1750.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539641  magneticMoment: [ Abs: 1.13138  Tot: -0.32955 ]
	SubspaceRotationAdjust: set factor to 0.101
ElecMinimize: Iter:  56  G: -1059.062514429978592  |grad|_K:  8.644e-08  alpha:  1.010e-01  linmin:  2.480e-03  t[s]:   1751.65
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell:	Completed after 0 iterations at t[s]:   1752.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell:	Completed after 0 iterations at t[s]:   1752.75
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540235  magneticMoment: [ Abs: 1.12726  Tot: -0.33047 ]
	SubspaceRotationAdjust: set factor to 0.103
ElecMinimize: Iter:  57  G: -1059.062514587851865  |grad|_K:  7.401e-08  alpha:  1.035e-01  linmin: -5.853e-06  t[s]:   1753.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell:	Completed after 2 iterations at t[s]:   1754.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell:	Completed after 0 iterations at t[s]:   1755.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540050  magneticMoment: [ Abs: 1.12271  Tot: -0.33136 ]
	SubspaceRotationAdjust: set factor to 0.105
ElecMinimize: Iter:  58  G: -1059.062514913179939  |grad|_K:  8.185e-08  alpha:  1.552e-01  linmin: -1.149e-03  t[s]:   1756.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 9 iterations at t[s]:   1756.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 5 iterations at t[s]:   1757.22
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539305  magneticMoment: [ Abs: 1.11992  Tot: -0.33171 ]
	SubspaceRotationAdjust: set factor to 0.0948
ElecMinimize: Iter:  59  G: -1059.062515092393824  |grad|_K:  6.565e-08  alpha:  7.488e-02  linmin:  7.972e-04  t[s]:   1758.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 3 iterations at t[s]:   1758.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 0 iterations at t[s]:   1759.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538475  magneticMoment: [ Abs: 1.11660  Tot: -0.33197 ]
	SubspaceRotationAdjust: set factor to 0.119
ElecMinimize: Iter:  60  G: -1059.062515303706050  |grad|_K:  5.757e-08  alpha:  1.337e-01  linmin: -2.579e-03  t[s]:   1760.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell:	Completed after 3 iterations at t[s]:   1761.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell:	Completed after 0 iterations at t[s]:   1761.59
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537854  magneticMoment: [ Abs: 1.11376  Tot: -0.33204 ]
	SubspaceRotationAdjust: set factor to 0.0926
ElecMinimize: Iter:  61  G: -1059.062515536474848  |grad|_K:  6.892e-08  alpha:  1.430e-01  linmin: -3.413e-03  t[s]:   1762.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell:	Completed after 3 iterations at t[s]:   1763.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell:	Completed after 0 iterations at t[s]:   1763.83
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538172  magneticMoment: [ Abs: 1.10950  Tot: -0.33240 ]
	SubspaceRotationAdjust: set factor to 0.141
ElecMinimize: Iter:  62  G: -1059.062515888193047  |grad|_K:  6.913e-08  alpha:  1.565e-01  linmin: -1.424e-04  t[s]:   1764.85
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell:	Completed after 8 iterations at t[s]:   1765.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 5 iterations at t[s]:   1765.99
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538603  magneticMoment: [ Abs: 1.10786  Tot: -0.33260 ]
	SubspaceRotationAdjust: set factor to 0.13
ElecMinimize: Iter:  63  G: -1059.062515961701365  |grad|_K:  7.668e-08  alpha:  6.213e-02  linmin:  9.992e-04  t[s]:   1766.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell:	Completed after 2 iterations at t[s]:   1767.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell:	Completed after 0 iterations at t[s]:   1768.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539098  magneticMoment: [ Abs: 1.10442  Tot: -0.33297 ]
	SubspaceRotationAdjust: set factor to 0.17
ElecMinimize: Iter:  64  G: -1059.062516160816585  |grad|_K:  7.431e-08  alpha:  1.074e-01  linmin: -1.231e-03  t[s]:   1769.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 0 iterations at t[s]:   1769.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 2 iterations at t[s]:   1770.20
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539016  magneticMoment: [ Abs: 1.09916  Tot: -0.33337 ]
	SubspaceRotationAdjust: set factor to 0.173
ElecMinimize: Iter:  65  G: -1059.062516511809235  |grad|_K:  8.324e-08  alpha:  1.770e-01  linmin:  7.712e-04  t[s]:   1771.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell:	Completed after 8 iterations at t[s]:   1771.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell:	Completed after 6 iterations at t[s]:   1772.34
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538395  magneticMoment: [ Abs: 1.09687  Tot: -0.33338 ]
	SubspaceRotationAdjust: set factor to 0.17
ElecMinimize: Iter:  66  G: -1059.062516667271211  |grad|_K:  7.048e-08  alpha:  6.036e-02  linmin:  8.662e-04  t[s]:   1773.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell:	Completed after 1 iterations at t[s]:   1773.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell:	Completed after 4 iterations at t[s]:   1774.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537539  magneticMoment: [ Abs: 1.09247  Tot: -0.33342 ]
	SubspaceRotationAdjust: set factor to 0.163
ElecMinimize: Iter:  67  G: -1059.062516869153569  |grad|_K:  9.335e-08  alpha:  1.671e-01  linmin:  1.011e-03  t[s]:   1775.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell:	Completed after 3 iterations at t[s]:   1775.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell:	Completed after 2 iterations at t[s]:   1776.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537833  magneticMoment: [ Abs: 1.08811  Tot: -0.33368 ]
	SubspaceRotationAdjust: set factor to 0.159
ElecMinimize: Iter:  68  G: -1059.062517108029851  |grad|_K:  8.683e-08  alpha:  9.899e-02  linmin:  1.163e-04  t[s]:   1777.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell:	Completed after 8 iterations at t[s]:   1778.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell:	Completed after 0 iterations at t[s]:   1778.70
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538543  magneticMoment: [ Abs: 1.08521  Tot: -0.33381 ]
	SubspaceRotationAdjust: set factor to 0.145
ElecMinimize: Iter:  69  G: -1059.062517322332724  |grad|_K:  8.613e-08  alpha:  7.601e-02  linmin:  1.987e-03  t[s]:   1779.69
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 0 iterations at t[s]:   1780.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell:	Completed after 2 iterations at t[s]:   1780.81
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538455  magneticMoment: [ Abs: 1.08018  Tot: -0.33329 ]
	SubspaceRotationAdjust: set factor to 0.218
ElecMinimize: Iter:  70  G: -1059.062517484057480  |grad|_K:  7.340e-08  alpha:  1.233e-01  linmin:  1.664e-03  t[s]:   1781.78
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell:	Completed after 3 iterations at t[s]:   1782.32
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell:	Completed after 0 iterations at t[s]:   1782.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537706  magneticMoment: [ Abs: 1.07643  Tot: -0.33257 ]
	SubspaceRotationAdjust: set factor to 0.248
ElecMinimize: Iter:  71  G: -1059.062517664342067  |grad|_K:  7.190e-08  alpha:  1.232e-01  linmin: -5.996e-05  t[s]:   1783.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell:	Completed after 3 iterations at t[s]:   1784.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell:	Completed after 0 iterations at t[s]:   1785.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.536807  magneticMoment: [ Abs: 1.07316  Tot: -0.33184 ]
	SubspaceRotationAdjust: set factor to 0.218
ElecMinimize: Iter:  72  G: -1059.062517881367512  |grad|_K:  8.624e-08  alpha:  1.194e-01  linmin:  2.074e-05  t[s]:   1786.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell:	Completed after 3 iterations at t[s]:   1786.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell:	Completed after 0 iterations at t[s]:   1787.20
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537086  magneticMoment: [ Abs: 1.06995  Tot: -0.33153 ]
	SubspaceRotationAdjust: set factor to 0.334
ElecMinimize: Iter:  73  G: -1059.062518125508859  |grad|_K:  6.448e-08  alpha:  9.796e-02  linmin: -4.624e-04  t[s]:   1788.16
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell:	Completed after 2 iterations at t[s]:   1788.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 3 iterations at t[s]:   1789.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538488  magneticMoment: [ Abs: 1.06652  Tot: -0.33139 ]
	SubspaceRotationAdjust: set factor to 0.308
ElecMinimize: Iter:  74  G: -1059.062518354440272  |grad|_K:  8.161e-08  alpha:  2.156e-01  linmin:  2.706e-03  t[s]:   1790.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell:	Completed after 5 iterations at t[s]:   1790.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell:	Completed after 3 iterations at t[s]:   1791.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538184  magneticMoment: [ Abs: 1.06400  Tot: -0.33065 ]
	SubspaceRotationAdjust: set factor to 0.346
ElecMinimize: Iter:  75  G: -1059.062518437945300  |grad|_K:  9.021e-08  alpha:  8.655e-02  linmin:  8.334e-05  t[s]:   1792.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell:	Completed after 4 iterations at t[s]:   1792.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell:	Completed after 0 iterations at t[s]:   1793.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.536776  magneticMoment: [ Abs: 1.06064  Tot: -0.32909 ]
	SubspaceRotationAdjust: set factor to 0.351
ElecMinimize: Iter:  76  G: -1059.062518680592802  |grad|_K:  7.781e-08  alpha:  8.696e-02  linmin: -1.563e-04  t[s]:   1794.45
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell:	Completed after 2 iterations at t[s]:   1794.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell:	Completed after 0 iterations at t[s]:   1795.60
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.536480  magneticMoment: [ Abs: 1.05721  Tot: -0.32739 ]
	SubspaceRotationAdjust: set factor to 0.463
ElecMinimize: Iter:  77  G: -1059.062518999179474  |grad|_K:  7.133e-08  alpha:  1.354e-01  linmin: -9.924e-04  t[s]:   1796.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell:	Completed after 8 iterations at t[s]:   1797.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell:	Completed after 4 iterations at t[s]:   1797.72
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537300  magneticMoment: [ Abs: 1.05605  Tot: -0.32685 ]
	SubspaceRotationAdjust: set factor to 0.306
ElecMinimize: Iter:  78  G: -1059.062519141895791  |grad|_K:  1.130e-07  alpha:  7.268e-02  linmin:  5.929e-04  t[s]:   1798.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell:	Completed after 3 iterations at t[s]:   1799.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell:	Completed after 1 iterations at t[s]:   1799.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538109  magneticMoment: [ Abs: 1.05442  Tot: -0.32601 ]
	SubspaceRotationAdjust: set factor to 0.22
ElecMinimize: Iter:  79  G: -1059.062519327108021  |grad|_K:  1.065e-07  alpha:  4.844e-02  linmin:  3.066e-04  t[s]:   1800.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell:	Completed after 3 iterations at t[s]:   1801.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell:	Completed after 0 iterations at t[s]:   1801.98
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537844  magneticMoment: [ Abs: 1.05312  Tot: -0.32513 ]
	SubspaceRotationAdjust: set factor to 0.284
ElecMinimize: Iter:  80  G: -1059.062519484157292  |grad|_K:  6.830e-08  alpha:  4.257e-02  linmin:  1.155e-04  t[s]:   1802.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell:	Completed after 3 iterations at t[s]:   1803.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell:	Completed after 0 iterations at t[s]:   1804.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537631  magneticMoment: [ Abs: 1.05253  Tot: -0.32466 ]
	SubspaceRotationAdjust: set factor to 0.297
ElecMinimize: Iter:  81  G: -1059.062519579049876  |grad|_K:  6.717e-08  alpha:  5.156e-02  linmin: -2.131e-03  t[s]:   1805.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell:	Completed after 5 iterations at t[s]:   1805.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell:	Completed after 0 iterations at t[s]:   1806.20
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537302  magneticMoment: [ Abs: 1.05177  Tot: -0.32390 ]
	SubspaceRotationAdjust: set factor to 0.253
ElecMinimize: Iter:  82  G: -1059.062519779372451  |grad|_K:  8.092e-08  alpha:  7.001e-02  linmin: -3.579e-03  t[s]:   1807.18
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell:	Completed after 3 iterations at t[s]:   1807.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell:	Completed after 0 iterations at t[s]:   1808.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537869  magneticMoment: [ Abs: 1.05054  Tot: -0.32256 ]
	SubspaceRotationAdjust: set factor to 0.24
ElecMinimize: Iter:  83  G: -1059.062520155413040  |grad|_K:  6.942e-08  alpha:  9.406e-02  linmin: -1.087e-03  t[s]:   1809.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell:	Completed after 8 iterations at t[s]:   1809.85
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell:	Completed after 4 iterations at t[s]:   1810.43
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538267  magneticMoment: [ Abs: 1.05022  Tot: -0.32215 ]
	SubspaceRotationAdjust: set factor to 0.219
ElecMinimize: Iter:  84  G: -1059.062520198488528  |grad|_K:  7.613e-08  alpha:  3.595e-02  linmin:  1.196e-03  t[s]:   1811.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell:	Completed after 0 iterations at t[s]:   1811.93
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell:	Completed after 3 iterations at t[s]:   1812.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538420  magneticMoment: [ Abs: 1.04919  Tot: -0.32062 ]
	SubspaceRotationAdjust: set factor to 0.204
ElecMinimize: Iter:  85  G: -1059.062520281243906  |grad|_K:  8.920e-08  alpha:  8.360e-02  linmin:  1.230e-03  t[s]:   1813.59
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 2.068e-07

Computing DFT-D3 correction:
# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985
# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885
# coordination-number N 1.121
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120383
EvdW_8 =   -0.213095

# Ionic positions in cartesian coordinates:
ion C  15.504431559231676   8.964055842854247  29.778722983895257 1
ion C   6.498700739450329   0.175561800845601  23.728181694417199 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343910226023468   9.104921986255874  29.235127472424583 1
ion C   0.302103751891364   0.174656761092501  23.458579856451749 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.553067318451923   3.555543649586263  29.235273002343721 1
ion C   9.566613898680519   5.531203714980806  24.019971364674777 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.142549805015880   3.551355946165152  28.967476700832584 1
ion C   3.394464267612320   5.544485860222495  23.728227942033655 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.062217799407883   0.054959254569815  31.139812712879010 1
ion Hf  12.568160516031067   7.266402750644431  26.590728139616179 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.095619654679164   0.056133535306602  30.879780314915891 1
ion Hf   6.359173302157767   7.266019930144690  26.320067497584510 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.276953248841753   5.363113144905002  31.041240625583871 1
ion Hf   9.469795537678097   1.886085675807209  26.319875965878982 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.421338568709636   5.226090845849953  31.680609696569665 1
ion Hf   3.297342488051234   1.906519037769724  26.024013180345900 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.223800364522740   5.331309681998278  34.672762365516576 1

# Forces in Cartesian coordinates:
force C   0.000071120149582   0.000050075418877  -0.000947849562624 1
force C   0.000124474807001  -0.000134141978147  -0.000414992089000 1
force C   0.000236540545972   0.000136514088018  -0.002228837103347 0
force C   0.000151650321659   0.000088034241550  -0.003545597454330 0
force C  -0.000967504153311  -0.000724476283565   0.023856170847389 0
force C   0.000006969546454   0.000057311831771  -0.000926174052081 1
force C  -0.000161021240580  -0.000089855152346  -0.000391378369670 1
force C   0.000085035715016   0.000171917455773  -0.002300516215577 0
force C   0.000141795348506  -0.000226748615131  -0.003257553614370 0
force C  -0.001177963462860  -0.000680336520320   0.023914031505433 0
force C   0.000041015821495  -0.000039144157971  -0.000987642937409 1
force C  -0.000031893141731  -0.000019176838457  -0.000369441509885 1
force C   0.000193374141557  -0.000011611511838  -0.002301888339002 0
force C  -0.000126336918232   0.000236223097079  -0.003259150787325 0
force C  -0.001009659825520  -0.000583696678558   0.023537706096807 0
force C   0.000531990920035   0.000328468646340  -0.000883086286081 1
force C  -0.000048809604000   0.000169891693636  -0.000422693734136 1
force C   0.000050815811451   0.000030659888405  -0.000683022108064 0
force C   0.000411330246503   0.000238035942891  -0.003182708098508 0
force C  -0.001111042457744  -0.000477179053037   0.023856634877377 0
force Hf   0.000497208428624  -0.000308288954323  -0.000624893971007 1
force Hf   0.000296846151412   0.000201222651905  -0.000156659745366 1
force Hf   0.000522378286402   0.000302382995416  -0.002322982957852 0
force Hf  -0.000327338364474  -0.000151654345351   0.011330565470637 0
force Hf   0.001128876755428   0.000650964829087  -0.023510999896574 0
force Hf  -0.000492710403291  -0.000427841962113  -0.000571721523031 1
force Hf  -0.000263946394687   0.000095982863118   0.000506379088121 1
force Hf   0.000530026832236  -0.001484720062892  -0.001697446874174 0
force Hf  -0.000343078396231  -0.000198336534040   0.011374277326759 0
force Hf   0.001244680525286   0.000698523985866  -0.023615055419694 0
force Hf  -0.000588090560696  -0.000247387113096   0.002378823405107 1
force Hf  -0.000047447788957  -0.000291920453260   0.000488294290046 1
force Hf  -0.001022907027303   0.001194231001854  -0.001710797887400 0
force Hf  -0.000405825797499  -0.000234119562557   0.012449040610635 0
force Hf   0.001227255162842   0.000730995615152  -0.023613611732023 0
force Hf  -0.000011915392884   0.000631088328379  -0.000575465340721 1
force Hf  -0.000165596256774  -0.000114127947356   0.000452395891880 1
force Hf   0.002015524698705   0.001167350944600  -0.001566620636692 0
force Hf  -0.000296103541030  -0.000208127483115   0.011332682747542 0
force Hf   0.001157747375331   0.000670231259027  -0.023622852284710 0
force N  -0.000392498034303  -0.000241084923559  -0.000720502209732 1

# Energy components:
   A_diel =       -0.7320579393514058
   Eewald =    38794.1410491641290719
       EH =    39766.0375185524899280
     Eloc =   -79629.2447557189589133
      Enl =     -270.1594677016043988
     EvdW =       -0.3334782106493844
      Exc =     -796.7011054863980917
 Exc_core =      594.6257437730023412
       KE =      421.4606504893110923
  MuShift =       -0.0074274603517292
-------------------------------------
     Etot =    -1120.9133305383718380
       TS =        0.0014895137979732
-------------------------------------
        F =    -1120.9148200521697163
      muN =      -61.8522997709257680
-------------------------------------
        G =    -1059.0625202812439056

IonicMinimize: Iter:   9  G: -1059.062520281243906  |grad|_K:  5.374e-04  alpha:  7.974e-01  linmin:  1.720e-02  t[s]:   1819.19

#--- Lowdin population analysis ---
# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225
# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129
# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115
# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011
# oxidation-state N -0.851
# magnetic-moments N -0.004


Computing DFT-D3 correction:
# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985
# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885
# coordination-number N 1.120
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120391
EvdW_8 =   -0.213109
Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell:	Completed after 21 iterations at t[s]:   1821.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538420  magneticMoment: [ Abs: 1.06163  Tot: -0.32411 ]
ElecMinimize: Iter:   0  G: -1059.062401169696159  |grad|_K:  1.563e-06  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell:	Completed after 31 iterations at t[s]:   1822.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell:	Completed after 31 iterations at t[s]:   1823.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.553926  magneticMoment: [ Abs: 1.06267  Tot: -0.32630 ]
	SubspaceRotationAdjust: set factor to 0.132
ElecMinimize: Iter:   1  G: -1059.062453426178990  |grad|_K:  5.998e-07  alpha:  6.205e-02  linmin:  6.772e-04  t[s]:   1824.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell:	Completed after 11 iterations at t[s]:   1825.16
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell:	Completed after 14 iterations at t[s]:   1825.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell:	Completed after 11 iterations at t[s]:   1826.35
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540339  magneticMoment: [ Abs: 1.05561  Tot: -0.31632 ]
	SubspaceRotationAdjust: set factor to 0.0882
ElecMinimize: Iter:   2  G: -1059.062483545239957  |grad|_K:  3.857e-07  alpha:  2.417e-01  linmin: -4.669e-04  t[s]:   1827.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 11 iterations at t[s]:   1827.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell:	Completed after 12 iterations at t[s]:   1828.50
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538936  magneticMoment: [ Abs: 1.05678  Tot: -0.31459 ]
	SubspaceRotationAdjust: set factor to 0.0986
ElecMinimize: Iter:   3  G: -1059.062506951888963  |grad|_K:  2.503e-07  alpha:  4.502e-01  linmin:  3.063e-04  t[s]:   1829.49
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell:	Completed after 9 iterations at t[s]:   1830.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell:	Completed after 9 iterations at t[s]:   1830.65
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538730  magneticMoment: [ Abs: 1.05947  Tot: -0.31354 ]
	SubspaceRotationAdjust: set factor to 0.0935
ElecMinimize: Iter:   4  G: -1059.062522195991278  |grad|_K:  2.688e-07  alpha:  7.021e-01  linmin: -7.955e-06  t[s]:   1831.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell:	Completed after 22 iterations at t[s]:   1832.21
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell:	Completed after 17 iterations at t[s]:   1832.81
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.543673  magneticMoment: [ Abs: 1.06079  Tot: -0.31338 ]
	SubspaceRotationAdjust: set factor to 0.0697
ElecMinimize: Iter:   5  G: -1059.062528666501976  |grad|_K:  2.388e-07  alpha:  2.530e-01  linmin:  5.055e-05  t[s]:   1833.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell:	Completed after 13 iterations at t[s]:   1834.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell:	Completed after 8 iterations at t[s]:   1834.93
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539299  magneticMoment: [ Abs: 1.06022  Tot: -0.30934 ]
	SubspaceRotationAdjust: set factor to 0.0679
ElecMinimize: Iter:   6  G: -1059.062536242360920  |grad|_K:  1.591e-07  alpha:  3.755e-01  linmin: -1.352e-03  t[s]:   1835.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell:	Completed after 9 iterations at t[s]:   1836.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell:	Completed after 3 iterations at t[s]:   1837.06
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537858  magneticMoment: [ Abs: 1.06128  Tot: -0.30774 ]
	SubspaceRotationAdjust: set factor to 0.0808
ElecMinimize: Iter:   7  G: -1059.062540964587924  |grad|_K:  1.164e-07  alpha:  5.127e-01  linmin: -1.335e-03  t[s]:   1838.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell:	Completed after 13 iterations at t[s]:   1838.59
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell:	Completed after 3 iterations at t[s]:   1839.17
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540626  magneticMoment: [ Abs: 1.06288  Tot: -0.30785 ]
	SubspaceRotationAdjust: set factor to 0.0713
ElecMinimize: Iter:   8  G: -1059.062543205063093  |grad|_K:  1.331e-07  alpha:  4.576e-01  linmin:  8.632e-04  t[s]:   1840.15
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 11 iterations at t[s]:   1840.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell:	Completed after 4 iterations at t[s]:   1841.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539561  magneticMoment: [ Abs: 1.06384  Tot: -0.30643 ]
	SubspaceRotationAdjust: set factor to 0.0687
ElecMinimize: Iter:   9  G: -1059.062545247568323  |grad|_K:  9.621e-08  alpha:  3.415e-01  linmin:  1.928e-04  t[s]:   1842.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell:	Completed after 8 iterations at t[s]:   1842.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell:	Completed after 3 iterations at t[s]:   1843.47
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540019  magneticMoment: [ Abs: 1.06475  Tot: -0.30503 ]
	SubspaceRotationAdjust: set factor to 0.0691
ElecMinimize: Iter:  10  G: -1059.062546958834446  |grad|_K:  7.960e-08  alpha:  5.207e-01  linmin: -2.275e-03  t[s]:   1844.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell:	Completed after 3 iterations at t[s]:   1844.98
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1845.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540821  magneticMoment: [ Abs: 1.06636  Tot: -0.30414 ]
	SubspaceRotationAdjust: set factor to 0.0807
ElecMinimize: Iter:  11  G: -1059.062548413943659  |grad|_K:  6.812e-08  alpha:  6.112e-01  linmin: -1.355e-03  t[s]:   1846.54
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell:	Completed after 8 iterations at t[s]:   1847.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell:	Completed after 0 iterations at t[s]:   1847.65
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540118  magneticMoment: [ Abs: 1.06754  Tot: -0.30319 ]
	SubspaceRotationAdjust: set factor to 0.0732
ElecMinimize: Iter:  12  G: -1059.062549277165772  |grad|_K:  7.295e-08  alpha:  4.928e-01  linmin:  2.408e-03  t[s]:   1848.66
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 5 iterations at t[s]:   1849.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell:	Completed after 2 iterations at t[s]:   1849.78
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540463  magneticMoment: [ Abs: 1.06863  Tot: -0.30212 ]
	SubspaceRotationAdjust: set factor to 0.087
ElecMinimize: Iter:  13  G: -1059.062549858225111  |grad|_K:  5.287e-08  alpha:  3.722e-01  linmin: -7.275e-04  t[s]:   1850.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 3 iterations at t[s]:   1851.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell:	Completed after 0 iterations at t[s]:   1851.89
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540644  magneticMoment: [ Abs: 1.06950  Tot: -0.30110 ]
	SubspaceRotationAdjust: set factor to 0.0894
ElecMinimize: Iter:  14  G: -1059.062550341381211  |grad|_K:  3.846e-08  alpha:  4.700e-01  linmin: -3.079e-03  t[s]:   1852.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 2 iterations at t[s]:   1853.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 0 iterations at t[s]:   1854.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540530  magneticMoment: [ Abs: 1.07060  Tot: -0.30030 ]
	SubspaceRotationAdjust: set factor to 0.108
ElecMinimize: Iter:  15  G: -1059.062550664756372  |grad|_K:  3.463e-08  alpha:  5.672e-01  linmin: -1.337e-03  t[s]:   1854.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell:	Completed after 3 iterations at t[s]:   1855.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell:	Completed after 1 iterations at t[s]:   1856.13
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540236  magneticMoment: [ Abs: 1.07162  Tot: -0.29963 ]
	SubspaceRotationAdjust: set factor to 0.106
ElecMinimize: Iter:  16  G: -1059.062550849466788  |grad|_K:  3.645e-08  alpha:  4.340e-01  linmin:  1.141e-03  t[s]:   1857.10
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell:	Completed after 3 iterations at t[s]:   1857.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 0 iterations at t[s]:   1858.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540482  magneticMoment: [ Abs: 1.07263  Tot: -0.29886 ]
	SubspaceRotationAdjust: set factor to 0.115
ElecMinimize: Iter:  17  G: -1059.062550999316272  |grad|_K:  3.296e-08  alpha:  3.361e-01  linmin:  1.442e-03  t[s]:   1859.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell:	Completed after 2 iterations at t[s]:   1859.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell:	Completed after 0 iterations at t[s]:   1860.28
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539950  magneticMoment: [ Abs: 1.07330  Tot: -0.29781 ]
	SubspaceRotationAdjust: set factor to 0.104
ElecMinimize: Iter:  18  G: -1059.062551104174418  |grad|_K:  2.735e-08  alpha:  3.007e-01  linmin: -6.856e-04  t[s]:   1861.27
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell:	Completed after 1 iterations at t[s]:   1861.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell:	Completed after 0 iterations at t[s]:   1862.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540207  magneticMoment: [ Abs: 1.07446  Tot: -0.29696 ]
	SubspaceRotationAdjust: set factor to 0.141
ElecMinimize: Iter:  19  G: -1059.062551216006341  |grad|_K:  2.153e-08  alpha:  3.937e-01  linmin: -4.787e-03  t[s]:   1863.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 3 iterations at t[s]:   1863.86
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell:	Completed after 0 iterations at t[s]:   1864.44
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540581  magneticMoment: [ Abs: 1.07520  Tot: -0.29669 ]
	SubspaceRotationAdjust: set factor to 0.089
ElecMinimize: Iter:  20  G: -1059.062551251893183  |grad|_K:  3.948e-08  alpha:  2.407e-01  linmin:  3.900e-03  t[s]:   1865.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell:	Completed after 3 iterations at t[s]:   1866.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell:	Completed after 1 iterations at t[s]:   1866.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540421  magneticMoment: [ Abs: 1.07621  Tot: -0.29602 ]
	SubspaceRotationAdjust: set factor to 0.11
ElecMinimize: Iter:  21  G: -1059.062551290732699  |grad|_K:  2.444e-08  alpha:  1.031e-01  linmin:  1.566e-03  t[s]:   1867.75
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 2.058e-07

Computing DFT-D3 correction:
# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985
# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885
# coordination-number N 1.120
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120391
EvdW_8 =   -0.213109

# Ionic positions in cartesian coordinates:
ion C  15.504942992091337   8.964463811395541  29.768805400309958 1
ion C   6.499888154498026   0.174271020274540  23.723963133729637 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.344099073322528   9.105225019303012  29.228186379222439 1
ion C   0.300509813419387   0.173767512085032  23.454576151549375 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.553298576283327   3.555370431780835  29.227730836042120 1
ion C   9.566198838496350   5.530957474406177  24.017384949209251 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.147126172600714   3.554176336567128  28.961019980468983 1
ion C   3.393992646906163   5.546109437238769  23.723920453796829 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.067245431099117   0.052311790591899  31.131186424791395 1
ion Hf  12.568645304106557   7.267008427173609  26.590230126304128 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.091020342976576   0.051915771919721  30.872227604129126 1
ion Hf   6.358766702196761   7.265452858470161  26.325530147103024 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.271862910922056   5.361180848915451  31.050831898379602 1
ion Hf   9.469083434009111   1.885843921193783  26.325151337375761 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.421601314528411   5.232274078130517  31.672461085053946 1
ion Hf   3.295946540707694   1.905499268439218  26.029397025530834 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.219715440004686   5.328683770837693  34.676375818775227 1

# Forces in Cartesian coordinates:
force C  -0.000046886661542  -0.000000837589991  -0.000909413374022 1
force C  -0.000130693165026   0.000127341190726   0.000126405933288 1
force C   0.000192843372492   0.000111241349616  -0.002430073428718 0
force C   0.000158163716821   0.000091878263302  -0.003656989530916 0
force C  -0.000928966607735  -0.000713134297021   0.023411229796998 0
force C   0.000012545402092  -0.000486962143446   0.000053026741734 1
force C   0.000072840408546   0.000033277444893   0.000242279343374 1
force C   0.000122618700981   0.000140702687929  -0.002452902078351 0
force C   0.000142168667586  -0.000219635542200  -0.003376232804792 0
force C  -0.001165916729252  -0.000675279496093   0.023446997871483 0
force C  -0.000491147216625   0.000222379552207   0.000234470930230 1
force C   0.000002243732279   0.000005204114622   0.000080387235671 1
force C   0.000183782416386   0.000036033934642  -0.002452868430315 0
force C  -0.000120277802027   0.000233294782523  -0.003375154320027 0
force C  -0.000984642802651  -0.000568342234366   0.022945307403880 0
force C  -0.000284749871589  -0.000191845387957  -0.000292857248916 1
force C   0.000046962951512  -0.000167619457905   0.000161522650221 1
force C   0.000061408102243   0.000035122465245  -0.000785801249170 0
force C   0.000411533705509   0.000238045281934  -0.003322699245204 0
force C  -0.001079831043949  -0.000451622167131   0.023405678484247 0
force Hf  -0.000374619068162   0.000223375046822  -0.000217337880126 1
force Hf  -0.000091856642656  -0.000116656397962  -0.000221188073315 1
force Hf   0.000588834014293   0.000329521062042  -0.001861181987767 0
force Hf  -0.000311117995998  -0.000156910371975   0.011049012431070 0
force Hf   0.001160599644814   0.000671877961934  -0.024168714624037 0
force Hf   0.000364734407652   0.000326043727585  -0.000017114824632 1
force Hf  -0.000023091083857   0.000145399353798  -0.001256447303875 1
force Hf   0.000398226579534  -0.001455259621276  -0.001200787369771 0
force Hf  -0.000343715561442  -0.000198416986952   0.011060320052403 0
force Hf   0.001272299336709   0.000707129660209  -0.024254299804573 0
force Hf   0.000809747984757   0.000330739640857  -0.000788325764789 1
force Hf   0.000169061139921  -0.000060709040102  -0.001157124954256 1
force Hf  -0.001054939860794   0.001072131653367  -0.001209727526872 0
force Hf  -0.000386415654297  -0.000222387689429   0.012202275286536 0
force Hf   0.001246619442397   0.000748856313393  -0.024253080969599 0
force Hf  -0.000075556676197  -0.000465571736860  -0.000251744438602 1
force Hf   0.000075313030586   0.000105926647790  -0.001181444155236 1
force Hf   0.001928904553897   0.001121601357244  -0.001004488031434 0
force Hf  -0.000291237418089  -0.000190028685989   0.011048610473556 0
force Hf   0.001193972520690   0.000689575027248  -0.024274004404783 0
force N  -0.000549234025255  -0.000329153635225   0.000729886918041 1

# Energy components:
   A_diel =       -0.7286928900790074
   Eewald =    38795.9260681061714422
       EH =    39768.0231878057093127
     Eloc =   -79633.0231477865454508
      Enl =     -270.1594417408389290
     EvdW =       -0.3334999611453632
      Exc =     -796.7039564091730881
 Exc_core =      594.6257512163722367
       KE =      421.4674306582320469
  MuShift =       -0.0074550707430036
-------------------------------------
     Etot =    -1120.9137560720330384
       TS =        0.0014752725980177
-------------------------------------
        F =    -1120.9152313446311382
      muN =      -61.8526800538985171
-------------------------------------
        G =    -1059.0625512907326993

IonicMinimize: Iter:  10  G: -1059.062551290732699  |grad|_K:  4.280e-04  alpha:  1.000e+00  linmin:  1.265e-02  t[s]:   1873.06

#--- Lowdin population analysis ---
# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221
# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129
# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116
# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011
# oxidation-state N -0.849
# magnetic-moments N -0.005


Computing DFT-D3 correction:
# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985
# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885
# coordination-number N 1.120
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120394
EvdW_8 =   -0.213122
Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell:	Completed after 15 iterations at t[s]:   1875.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540421  magneticMoment: [ Abs: 1.08219  Tot: -0.29292 ]
ElecMinimize: Iter:   0  G: -1059.062554849721209  |grad|_K:  2.893e-07  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell:	Completed after 19 iterations at t[s]:   1876.92
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell:	Completed after 19 iterations at t[s]:   1877.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.536586  magneticMoment: [ Abs: 1.08126  Tot: -0.29124 ]
	SubspaceRotationAdjust: set factor to 0.0777
ElecMinimize: Iter:   1  G: -1059.062560363171087  |grad|_K:  1.942e-07  alpha:  1.902e-01  linmin:  4.611e-04  t[s]:   1878.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell:	Completed after 11 iterations at t[s]:   1879.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell:	Completed after 6 iterations at t[s]:   1879.76
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540618  magneticMoment: [ Abs: 1.08204  Tot: -0.29203 ]
	SubspaceRotationAdjust: set factor to 0.0467
ElecMinimize: Iter:   2  G: -1059.062563450306243  |grad|_K:  9.644e-08  alpha:  2.392e-01  linmin:  1.979e-03  t[s]:   1880.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell:	Completed after 3 iterations at t[s]:   1881.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell:	Completed after 8 iterations at t[s]:   1881.94
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540894  magneticMoment: [ Abs: 1.08337  Tot: -0.29254 ]
	SubspaceRotationAdjust: set factor to 0.0467
ElecMinimize: Iter:   3  G: -1059.062565407471084  |grad|_K:  6.919e-08  alpha:  6.682e-01  linmin:  9.479e-03  t[s]:   1883.03
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell:	Completed after 3 iterations at t[s]:   1883.56
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell:	Completed after 3 iterations at t[s]:   1884.19
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540564  magneticMoment: [ Abs: 1.08412  Tot: -0.29236 ]
	SubspaceRotationAdjust: set factor to 0.0553
ElecMinimize: Iter:   4  G: -1059.062566785252102  |grad|_K:  5.072e-08  alpha:  9.036e-01  linmin: -2.185e-03  t[s]:   1885.28
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell:	Completed after 3 iterations at t[s]:   1885.82
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell:	Completed after 0 iterations at t[s]:   1886.42
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540310  magneticMoment: [ Abs: 1.08455  Tot: -0.29200 ]
	SubspaceRotationAdjust: set factor to 0.063
ElecMinimize: Iter:   5  G: -1059.062567526380690  |grad|_K:  4.216e-08  alpha:  8.031e-01  linmin:  1.622e-03  t[s]:   1887.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell:	Completed after 5 iterations at t[s]:   1888.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 0 iterations at t[s]:   1888.67
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541385  magneticMoment: [ Abs: 1.08541  Tot: -0.29219 ]
	SubspaceRotationAdjust: set factor to 0.0535
ElecMinimize: Iter:   6  G: -1059.062567925328040  |grad|_K:  4.327e-08  alpha:  6.743e-01  linmin:  8.328e-04  t[s]:   1889.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell:	Completed after 8 iterations at t[s]:   1890.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell:	Completed after 3 iterations at t[s]:   1890.90
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540345  magneticMoment: [ Abs: 1.08581  Tot: -0.29167 ]
	SubspaceRotationAdjust: set factor to 0.0446
ElecMinimize: Iter:   7  G: -1059.062568214761541  |grad|_K:  3.999e-08  alpha:  4.731e-01  linmin:  3.319e-04  t[s]:   1892.00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell:	Completed after 3 iterations at t[s]:   1892.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell:	Completed after 0 iterations at t[s]:   1893.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540394  magneticMoment: [ Abs: 1.08674  Tot: -0.29141 ]
	SubspaceRotationAdjust: set factor to 0.0577
ElecMinimize: Iter:   8  G: -1059.062568596498522  |grad|_K:  3.332e-08  alpha:  6.588e-01  linmin: -3.719e-03  t[s]:   1894.23
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell:	Completed after 8 iterations at t[s]:   1894.79
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell:	Completed after 0 iterations at t[s]:   1895.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540863  magneticMoment: [ Abs: 1.08746  Tot: -0.29142 ]
	SubspaceRotationAdjust: set factor to 0.045
ElecMinimize: Iter:   9  G: -1059.062568791920285  |grad|_K:  5.783e-08  alpha:  4.785e-01  linmin:  6.717e-04  t[s]:   1896.48
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell:	Completed after 8 iterations at t[s]:   1897.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell:	Completed after 4 iterations at t[s]:   1897.64
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540439  magneticMoment: [ Abs: 1.08828  Tot: -0.29111 ]
	SubspaceRotationAdjust: set factor to 0.0603
ElecMinimize: Iter:  10  G: -1059.062568995387210  |grad|_K:  3.587e-08  alpha:  2.003e-01  linmin:  8.261e-04  t[s]:   1898.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell:	Completed after 0 iterations at t[s]:   1899.27
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell:	Completed after 5 iterations at t[s]:   1899.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell:	Completed after 2 iterations at t[s]:   1900.48
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539797  magneticMoment: [ Abs: 1.08896  Tot: -0.29070 ]
	SubspaceRotationAdjust: set factor to 0.0575
ElecMinimize: Iter:  11  G: -1059.062569174499231  |grad|_K:  3.604e-08  alpha:  4.245e-01  linmin:  1.624e-03  t[s]:   1901.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 3 iterations at t[s]:   1902.12
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell:	Completed after 0 iterations at t[s]:   1902.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540161  magneticMoment: [ Abs: 1.08991  Tot: -0.29053 ]
	SubspaceRotationAdjust: set factor to 0.0707
ElecMinimize: Iter:  12  G: -1059.062569351037837  |grad|_K:  2.974e-08  alpha:  4.161e-01  linmin: -3.138e-04  t[s]:   1903.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell:	Completed after 3 iterations at t[s]:   1904.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell:	Completed after 1 iterations at t[s]:   1905.05
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540561  magneticMoment: [ Abs: 1.09049  Tot: -0.29049 ]
	SubspaceRotationAdjust: set factor to 0.0627
ElecMinimize: Iter:  13  G: -1059.062569430836675  |grad|_K:  3.198e-08  alpha:  2.856e-01  linmin:  1.459e-03  t[s]:   1906.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell:	Completed after 3 iterations at t[s]:   1906.68
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell:	Completed after 0 iterations at t[s]:   1907.31
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540286  magneticMoment: [ Abs: 1.09098  Tot: -0.29025 ]
	SubspaceRotationAdjust: set factor to 0.0812
ElecMinimize: Iter:  14  G: -1059.062569499810252  |grad|_K:  2.367e-08  alpha:  2.208e-01  linmin: -1.502e-03  t[s]:   1908.40
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 7.171e-09

Computing DFT-D3 correction:
# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985
# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885
# coordination-number N 1.120
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120394
EvdW_8 =   -0.213122

# Ionic positions in cartesian coordinates:
ion C  15.504887359818241   8.964515817442175  29.764829740732637 1
ion C   6.499442078638030   0.174664967315910  23.724277744838687 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.344132690041555   9.103340288787194  29.228637204929264 1
ion C   0.300764768808802   0.173888985456805  23.455251322981180 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.551448389913540   3.556239087814345  29.228719191990489 1
ion C   9.566204067479323   5.530972446738805  24.017345316830369 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.146788368811777   3.553904821085837  28.960447521389074 1
ion C   3.394117578548286   5.545553640114092  23.724339551010420 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.066551226874913   0.052798167227857  31.130070823346564 1
ion Hf  12.568212471726895   7.266573303839201  26.589678555435455 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.091716100452348   0.052641269502521  30.871711079974666 1
ion Hf   6.358842831455004   7.265791958934067  26.322039329255809 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.274173369401717   5.362116512965859  31.053170510812414 1
ion Hf   9.469580108215251   1.885833889924274  26.321958528251137 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.421424567436301   5.231351052284760  31.671237916449623 1
ion Hf   3.296111786818011   1.905780925012821  26.026030789130630 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.218386713969895   5.327884423007899  34.680562272189924 1

# Forces in Cartesian coordinates:
force C   0.000010435549544   0.000011044950526  -0.000479965142244 1
force C  -0.000089359376389   0.000059202478623  -0.000026443382362 1
force C   0.000203175902477   0.000115402104717  -0.002376829043276 0
force C   0.000153515471932   0.000089370488228  -0.003588172677491 0
force C  -0.000953277460749  -0.000717251037035   0.023538711921024 0
force C  -0.000045694173227  -0.000148253087021  -0.000062576542317 1
force C   0.000076585802140   0.000043379573133  -0.000048506047044 1
force C   0.000111798096629   0.000153308541400  -0.002425678065240 0
force C   0.000141327866124  -0.000227399341818  -0.003296677775184 0
force C  -0.001164028407740  -0.000671160234847   0.023585750220261 0
force C  -0.000156006835922   0.000015788692172  -0.000006168361929 1
force C   0.000010338843825   0.000004725965309  -0.000087193064590 1
force C   0.000190594132752   0.000020934210367  -0.002423777170678 0
force C  -0.000127529312149   0.000236194250893  -0.003297430340372 0
force C  -0.000994150512551  -0.000574632596709   0.023135910231849 0
force C  -0.000001467556120   0.000000364077682  -0.000127551373239 1
force C   0.000003510988790  -0.000104977171392  -0.000026253697226 1
force C   0.000051192741487   0.000031158274886  -0.000783833136744 0
force C   0.000412994612858   0.000238503824923  -0.003231724120574 0
force C  -0.001098313772515  -0.000468918284741   0.023536859306461 0
force Hf  -0.000128965175852   0.000105348293814  -0.000261788300160 1
force Hf  -0.000041364113804  -0.000027800124768  -0.000333770126104 1
force Hf   0.000539439776157   0.000313771999667  -0.002232665115570 0
force Hf  -0.000325737737305  -0.000159759268223   0.011293184144207 0
force Hf   0.001141475927427   0.000659964000390  -0.023767991349463 0
force Hf   0.000145016279015   0.000133176097037  -0.000236622472042 1
force Hf   0.000000836845264   0.000004508787485  -0.000489132616665 1
force Hf   0.000466278643275  -0.001467740408712  -0.001562869617740 0
force Hf  -0.000352007637725  -0.000203246277024   0.011317149527640 0
force Hf   0.001254329925426   0.000699983154726  -0.023862851113907 0
force Hf   0.000113759172347   0.000037274488291  -0.000927421938077 1
force Hf   0.000005917213920  -0.000003153647983  -0.000499631138811 1
force Hf  -0.001041198143596   0.001132363960700  -0.001578857872760 0
force Hf  -0.000401829885690  -0.000231384575968   0.012441603960361 0
force Hf   0.001232201910878   0.000737597716059  -0.023860118382630 0
force Hf   0.000005387930741  -0.000174751823462  -0.000286894951628 1
force Hf   0.000059157490688   0.000040435107080  -0.000689910703621 1
force Hf   0.001958108634891   0.001127099024835  -0.001389412825962 0
force Hf  -0.000300732314208  -0.000201386280762   0.011293741266144 0
force Hf   0.001173107050737   0.000678245677748  -0.023864606697750 0
force N  -0.000401930213527  -0.000255031657194   0.000146025776614 1

# Energy components:
   A_diel =       -0.7273669922087918
   Eewald =    38796.5298414231001516
       EH =    39768.5403526348891319
     Eloc =   -79634.1450405560608488
      Enl =     -270.1596273416523672
     EvdW =       -0.3335161594042274
      Exc =     -796.7037877430670960
 Exc_core =      594.6257629160249962
       KE =      421.4670822609709830
  MuShift =       -0.0074532100896885
-------------------------------------
     Etot =    -1120.9137527674886314
       TS =        0.0014711591013757
-------------------------------------
        F =    -1120.9152239265899880
      muN =      -61.8526544267798428
-------------------------------------
        G =    -1059.0625694998102517

IonicMinimize: Iter:  11  G: -1059.062569499810252  |grad|_K:  2.365e-04  alpha:  1.000e+00  linmin: -1.299e-02  t[s]:   1912.67

#--- Lowdin population analysis ---
# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223
# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130
# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115
# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012
# oxidation-state N -0.850
# magnetic-moments N -0.005


Computing DFT-D3 correction:
# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985
# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885
# coordination-number N 1.120
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120407
EvdW_8 =   -0.213174
Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell:	Completed after 16 iterations at t[s]:   1914.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540286  magneticMoment: [ Abs: 1.10083  Tot: -0.29270 ]
ElecMinimize: Iter:   0  G: -1059.062546483299002  |grad|_K:  6.159e-07  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell:	Completed after 27 iterations at t[s]:   1916.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell:	Completed after 27 iterations at t[s]:   1917.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.547733  magneticMoment: [ Abs: 1.10044  Tot: -0.29355 ]
	SubspaceRotationAdjust: set factor to 0.0548
ElecMinimize: Iter:   1  G: -1059.062567664502467  |grad|_K:  2.572e-07  alpha:  1.601e-01  linmin:  2.462e-04  t[s]:   1918.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell:	Completed after 8 iterations at t[s]:   1918.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell:	Completed after 13 iterations at t[s]:   1919.53
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541833  magneticMoment: [ Abs: 1.09769  Tot: -0.29033 ]
	SubspaceRotationAdjust: set factor to 0.0358
ElecMinimize: Iter:   2  G: -1059.062574554051480  |grad|_K:  1.055e-07  alpha:  3.020e-01  linmin: -3.295e-04  t[s]:   1920.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell:	Completed after 5 iterations at t[s]:   1921.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell:	Completed after 5 iterations at t[s]:   1921.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540948  magneticMoment: [ Abs: 1.09762  Tot: -0.29006 ]
	SubspaceRotationAdjust: set factor to 0.0435
ElecMinimize: Iter:   3  G: -1059.062576899433225  |grad|_K:  6.092e-08  alpha:  5.991e-01  linmin: -1.460e-03  t[s]:   1922.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell:	Completed after 3 iterations at t[s]:   1923.46
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell:	Completed after 3 iterations at t[s]:   1924.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541156  magneticMoment: [ Abs: 1.09795  Tot: -0.29022 ]
	SubspaceRotationAdjust: set factor to 0.0478
ElecMinimize: Iter:   4  G: -1059.062578010476955  |grad|_K:  4.769e-08  alpha:  8.470e-01  linmin: -4.129e-03  t[s]:   1925.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell:	Completed after 4 iterations at t[s]:   1925.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell:	Completed after 0 iterations at t[s]:   1926.38
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540317  magneticMoment: [ Abs: 1.09782  Tot: -0.28974 ]
	SubspaceRotationAdjust: set factor to 0.0572
ElecMinimize: Iter:   5  G: -1059.062578756237144  |grad|_K:  3.863e-08  alpha:  9.027e-01  linmin: -2.473e-03  t[s]:   1927.47
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell:	Completed after 3 iterations at t[s]:   1928.01
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell:	Completed after 0 iterations at t[s]:   1928.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540279  magneticMoment: [ Abs: 1.09799  Tot: -0.28959 ]
	SubspaceRotationAdjust: set factor to 0.0687
ElecMinimize: Iter:   6  G: -1059.062579225403852  |grad|_K:  3.661e-08  alpha:  8.696e-01  linmin: -3.530e-04  t[s]:   1929.72
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell:	Completed after 3 iterations at t[s]:   1930.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell:	Completed after 0 iterations at t[s]:   1930.87
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540360  magneticMoment: [ Abs: 1.09857  Tot: -0.28972 ]
	SubspaceRotationAdjust: set factor to 0.0802
ElecMinimize: Iter:   7  G: -1059.062579607634689  |grad|_K:  3.769e-08  alpha:  8.121e-01  linmin: -3.104e-04  t[s]:   1931.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell:	Completed after 7 iterations at t[s]:   1932.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell:	Completed after 0 iterations at t[s]:   1933.10
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539463  magneticMoment: [ Abs: 1.09902  Tot: -0.28951 ]
	SubspaceRotationAdjust: set factor to 0.069
ElecMinimize: Iter:   8  G: -1059.062579948262510  |grad|_K:  5.347e-08  alpha:  6.664e-01  linmin:  2.187e-03  t[s]:   1934.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell:	Completed after 9 iterations at t[s]:   1934.75
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell:	Completed after 5 iterations at t[s]:   1935.35
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540178  magneticMoment: [ Abs: 1.09971  Tot: -0.28975 ]
	SubspaceRotationAdjust: set factor to 0.048
ElecMinimize: Iter:   9  G: -1059.062580182470128  |grad|_K:  4.555e-08  alpha:  2.735e-01  linmin:  1.509e-03  t[s]:   1936.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell:	Completed after 3 iterations at t[s]:   1936.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1937.56
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539895  magneticMoment: [ Abs: 1.10043  Tot: -0.28974 ]
	SubspaceRotationAdjust: set factor to 0.0696
ElecMinimize: Iter:  10  G: -1059.062580464339135  |grad|_K:  3.262e-08  alpha:  3.968e-01  linmin: -4.388e-03  t[s]:   1938.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell:	Completed after 7 iterations at t[s]:   1939.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell:	Completed after 0 iterations at t[s]:   1939.82
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539419  magneticMoment: [ Abs: 1.10064  Tot: -0.28961 ]
	SubspaceRotationAdjust: set factor to 0.0518
ElecMinimize: Iter:  11  G: -1059.062580567570876  |grad|_K:  5.258e-08  alpha:  2.681e-01  linmin:  1.743e-03  t[s]:   1940.89
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell:	Completed after 3 iterations at t[s]:   1941.43
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell:	Completed after 0 iterations at t[s]:   1942.01
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539603  magneticMoment: [ Abs: 1.10123  Tot: -0.28966 ]
	SubspaceRotationAdjust: set factor to 0.0907
ElecMinimize: Iter:  12  G: -1059.062580712678482  |grad|_K:  3.095e-08  alpha:  1.749e-01  linmin: -1.401e-04  t[s]:   1943.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell:	Completed after 0 iterations at t[s]:   1943.61
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell:	Completed after 8 iterations at t[s]:   1944.22
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell:	Completed after 3 iterations at t[s]:   1944.81
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540128  magneticMoment: [ Abs: 1.10168  Tot: -0.28981 ]
	SubspaceRotationAdjust: set factor to 0.0778
ElecMinimize: Iter:  13  G: -1059.062580813000068  |grad|_K:  3.515e-08  alpha:  2.884e-01  linmin:  2.819e-03  t[s]:   1945.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1946.41
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1947.03
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540051  magneticMoment: [ Abs: 1.10255  Tot: -0.28988 ]
	SubspaceRotationAdjust: set factor to 0.0776
ElecMinimize: Iter:  14  G: -1059.062580947965444  |grad|_K:  3.344e-08  alpha:  3.652e-01  linmin: -6.867e-04  t[s]:   1948.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell:	Completed after 8 iterations at t[s]:   1948.64
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell:	Completed after 5 iterations at t[s]:   1949.29
ElecMinimize: 	Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1950.77
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540027  magneticMoment: [ Abs: 1.10257  Tot: -0.28987 ]
	SubspaceRotationAdjust: set factor to 0.0531
ElecMinimize: Iter:  15  G: -1059.062580961762478  |grad|_K:  3.661e-08  alpha:  9.174e-03  linmin:  7.657e-03  t[s]:   1951.90
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1952.43
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1953.03
ElecMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02.
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell:	Completed after 0 iterations at t[s]:   1953.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell:	Completed after 0 iterations at t[s]:   1954.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540121  magneticMoment: [ Abs: 1.10319  Tot: -0.28997 ]
	SubspaceRotationAdjust: set factor to 0.0441
ElecMinimize: Iter:  16  G: -1059.062581008908182  |grad|_K:  3.141e-08  alpha:  1.690e-01  linmin:  9.188e-05  t[s]:   1955.21
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 5.125e-09

Computing DFT-D3 correction:
# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985
# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885
# coordination-number N 1.120
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120407
EvdW_8 =   -0.213174

# Ionic positions in cartesian coordinates:
ion C  15.504948804864352   8.964633155673111  29.759544139534590 1
ion C   6.498901593751347   0.174983820573421  23.723340272274285 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343851834253940   9.102584799525292  29.226527641735863 1
ion C   0.301088009855134   0.174065446043211  23.454314792959146 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.550518036154340   3.556173313518021  29.227103196667194 1
ion C   9.566207230992301   5.530967913662857  24.016250747755908 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.146615843394926   3.553814731170097  28.957574189828456 1
ion C   3.394112829485856   5.544940689928242  23.723425518669799 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.065593543723062   0.053533533255875  31.126604954473425 1
ion Hf  12.568123960781802   7.266481470089261  26.586826597203213 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.092763182990989   0.053456932915129  30.868831841010593 1
ion Hf   6.358532604541680   7.266008276436929  26.318081852538633 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.275002579225740   5.362411741907326  31.048783290081101 1
ion Hf   9.469681193334079   1.885449156256283  26.317997019518099 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.421310060671829   5.230132537153257  31.667634419305987 1
ion Hf   3.296349432409755   1.905992649006220  26.020641254670984 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.213714988562330   5.324996287368837  34.677172110050229 1

# Forces in Cartesian coordinates:
force C   0.000028654109602   0.000008701691399  -0.000270386072224 1
force C  -0.000021222824091  -0.000007704569617  -0.000156729214946 1
force C   0.000217074061124   0.000123220956673  -0.002404680691066 0
force C   0.000159516233734   0.000092969299745  -0.003740477710938 0
force C  -0.000895762121181  -0.000713920269797   0.023061777171127 0
force C  -0.000045928115981   0.000057550077137  -0.000256695743008 1
force C   0.000039361458536   0.000024552162651  -0.000203369660079 1
force C   0.000099659988067   0.000161690319015  -0.002460260654198 0
force C   0.000150482205000  -0.000220909215128  -0.003461288031242 0
force C  -0.001175441930003  -0.000678529289830   0.023105089493484 0
force C   0.000048636132894  -0.000060776473291  -0.000292898746620 1
force C   0.000016884457746   0.000006936738401  -0.000220100866130 1
force C   0.000191510669144   0.000006368878279  -0.002459917382473 0
force C  -0.000117366534012   0.000241239883036  -0.003462310188858 0
force C  -0.000974412132548  -0.000563813822688   0.022598442976171 0
force C   0.000081764874769   0.000058180256098  -0.000230442772536 1
force C  -0.000020024896378  -0.000015715403566  -0.000166706860700 1
force C   0.000050964692687   0.000031092136573  -0.000848758227701 0
force C   0.000417710365063   0.000241489638142  -0.003398931255120 0
force C  -0.001066690757873  -0.000420630590179   0.023061080652498 0
force Hf   0.000083375474106  -0.000026222825163  -0.000066112568966 1
force Hf  -0.000012030176167   0.000013096955557   0.000357368970168 1
force Hf   0.000527244170064   0.000308069574683  -0.002540534656771 0
force Hf  -0.000324060691236  -0.000156683694741   0.011115447433027 0
force Hf   0.001158461144263   0.000669431557837  -0.024136314760607 0
force Hf  -0.000065010459250  -0.000050971526753  -0.000308595865124 1
force Hf  -0.000035886482741  -0.000031525883221   0.000556770282424 1
force Hf   0.000483831933964  -0.001504004941731  -0.001850269420627 0
force Hf  -0.000341294831464  -0.000197373206932   0.011136957319528 0
force Hf   0.001267919883239   0.000710218602158  -0.024226776153204 0
force Hf  -0.000284105624220  -0.000131250335015  -0.000142060688265 1
force Hf  -0.000069507713214  -0.000024931384425   0.000531114389868 1
force Hf  -0.001064523034331   0.001166065024192  -0.001866724011490 0
force Hf  -0.000393498764155  -0.000226422040446   0.012234710725881 0
force Hf   0.001247988252053   0.000744588485309  -0.024224176711167 0
force Hf   0.000063821436268   0.000099015201753  -0.000070417476759 1
force Hf  -0.000035784358195  -0.000040440756973   0.000473871283741 1
force Hf   0.002003358722466   0.001152007404900  -0.001691785089169 0
force Hf  -0.000297273558791  -0.000201481025253   0.011115470290548 0
force Hf   0.001194218712492   0.000690646374773  -0.024242777135571 0
force N  -0.000448957705644  -0.000289441509661  -0.000071362697348 1

# Energy components:
   A_diel =       -0.7278852361940140
   Eewald =    38799.9547770912613487
       EH =    39771.9116527662408771
     Eloc =   -79640.9448731117008720
      Enl =     -270.1609106229860231
     EvdW =       -0.3335812705641850
      Exc =     -796.7066589994444712
 Exc_core =      594.6257932052495789
       KE =      421.4754009793348359
  MuShift =       -0.0074509218982978
-------------------------------------
     Etot =    -1120.9137361206994683
       TS =        0.0014677993096100
-------------------------------------
        F =    -1120.9152039200091622
      muN =      -61.8526229111009940
-------------------------------------
        G =    -1059.0625810089081824

IonicMinimize: Iter:  12  G: -1059.062581008908182  |grad|_K:  1.952e-04  alpha:  1.000e+00  linmin: -4.294e-04  t[s]:   1959.32

#--- Lowdin population analysis ---
# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219
# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130
# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116
# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012
# oxidation-state N -0.850
# magnetic-moments N -0.005


Computing DFT-D3 correction:
# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985
# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885
# coordination-number N 1.119
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120415
EvdW_8 =   -0.213203
Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell:	Completed after 21 iterations at t[s]:   1961.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540121  magneticMoment: [ Abs: 1.10145  Tot: -0.28597 ]
ElecMinimize: Iter:   0  G: -1059.062559743235624  |grad|_K:  4.880e-07  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell:	Completed after 26 iterations at t[s]:   1963.05
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell:	Completed after 25 iterations at t[s]:   1963.68
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.533605  magneticMoment: [ Abs: 1.10164  Tot: -0.28500 ]
	SubspaceRotationAdjust: set factor to 0.0318
ElecMinimize: Iter:   1  G: -1059.062579999043464  |grad|_K:  1.679e-07  alpha:  2.417e-01  linmin: -5.585e-04  t[s]:   1964.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell:	Completed after 8 iterations at t[s]:   1965.19
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell:	Completed after 12 iterations at t[s]:   1965.79
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537403  magneticMoment: [ Abs: 1.10373  Tot: -0.28716 ]
	SubspaceRotationAdjust: set factor to 0.0319
ElecMinimize: Iter:   2  G: -1059.062584654739567  |grad|_K:  7.210e-08  alpha:  4.685e-01  linmin: -5.022e-03  t[s]:   1966.76
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell:	Completed after 4 iterations at t[s]:   1967.30
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell:	Completed after 3 iterations at t[s]:   1967.88
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538492  magneticMoment: [ Abs: 1.10444  Tot: -0.28770 ]
	SubspaceRotationAdjust: set factor to 0.0367
ElecMinimize: Iter:   3  G: -1059.062586114961505  |grad|_K:  5.489e-08  alpha:  7.802e-01  linmin: -3.429e-03  t[s]:   1968.88
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell:	Completed after 4 iterations at t[s]:   1969.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell:	Completed after 0 iterations at t[s]:   1970.00
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.538539  magneticMoment: [ Abs: 1.10505  Tot: -0.28787 ]
	SubspaceRotationAdjust: set factor to 0.042
ElecMinimize: Iter:   4  G: -1059.062587081130005  |grad|_K:  4.242e-08  alpha:  8.916e-01  linmin: -3.010e-03  t[s]:   1970.96
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell:	Completed after 3 iterations at t[s]:   1971.51
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell:	Completed after 0 iterations at t[s]:   1972.09
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.539388  magneticMoment: [ Abs: 1.10593  Tot: -0.28834 ]
	SubspaceRotationAdjust: set factor to 0.0488
ElecMinimize: Iter:   5  G: -1059.062587685094968  |grad|_K:  3.579e-08  alpha:  9.228e-01  linmin: -1.827e-03  t[s]:   1973.07
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell:	Completed after 3 iterations at t[s]:   1973.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell:	Completed after 0 iterations at t[s]:   1974.18
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540309  magneticMoment: [ Abs: 1.10668  Tot: -0.28863 ]
	SubspaceRotationAdjust: set factor to 0.0579
ElecMinimize: Iter:   6  G: -1059.062588100626954  |grad|_K:  3.450e-08  alpha:  9.013e-01  linmin:  9.612e-04  t[s]:   1975.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell:	Completed after 2 iterations at t[s]:   1975.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell:	Completed after 0 iterations at t[s]:   1976.25
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540478  magneticMoment: [ Abs: 1.10716  Tot: -0.28851 ]
	SubspaceRotationAdjust: set factor to 0.063
ElecMinimize: Iter:   7  G: -1059.062588397494665  |grad|_K:  3.532e-08  alpha:  7.298e-01  linmin:  6.213e-04  t[s]:   1977.24
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell:	Completed after 3 iterations at t[s]:   1977.77
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell:	Completed after 0 iterations at t[s]:   1978.35
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541206  magneticMoment: [ Abs: 1.10809  Tot: -0.28864 ]
	SubspaceRotationAdjust: set factor to 0.0694
ElecMinimize: Iter:   8  G: -1059.062588695498107  |grad|_K:  3.085e-08  alpha:  7.026e-01  linmin: -1.264e-03  t[s]:   1979.33
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell:	Completed after 4 iterations at t[s]:   1979.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell:	Completed after 0 iterations at t[s]:   1980.46
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541129  magneticMoment: [ Abs: 1.10872  Tot: -0.28844 ]
	SubspaceRotationAdjust: set factor to 0.0736
ElecMinimize: Iter:   9  G: -1059.062588927907200  |grad|_K:  3.137e-08  alpha:  6.696e-01  linmin: -9.778e-04  t[s]:   1981.42
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell:	Completed after 3 iterations at t[s]:   1981.97
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell:	Completed after 0 iterations at t[s]:   1982.55
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541773  magneticMoment: [ Abs: 1.10943  Tot: -0.28838 ]
	SubspaceRotationAdjust: set factor to 0.0734
ElecMinimize: Iter:  10  G: -1059.062589136362703  |grad|_K:  3.078e-08  alpha:  5.799e-01  linmin:  8.554e-04  t[s]:   1983.52
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell:	Completed after 3 iterations at t[s]:   1984.06
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell:	Completed after 0 iterations at t[s]:   1984.64
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541212  magneticMoment: [ Abs: 1.10974  Tot: -0.28786 ]
	SubspaceRotationAdjust: set factor to 0.0678
ElecMinimize: Iter:  11  G: -1059.062589280680641  |grad|_K:  2.711e-08  alpha:  4.705e-01  linmin: -3.423e-04  t[s]:   1985.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell:	Completed after 0 iterations at t[s]:   1986.11
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell:	Completed after 1 iterations at t[s]:   1986.68
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541187  magneticMoment: [ Abs: 1.11046  Tot: -0.28756 ]
	SubspaceRotationAdjust: set factor to 0.0769
ElecMinimize: Iter:  12  G: -1059.062589432410050  |grad|_K:  2.393e-08  alpha:  6.527e-01  linmin:  1.117e-03  t[s]:   1987.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell:	Completed after 2 iterations at t[s]:   1988.20
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell:	Completed after 0 iterations at t[s]:   1988.81
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541360  magneticMoment: [ Abs: 1.11089  Tot: -0.28749 ]
	SubspaceRotationAdjust: set factor to 0.0722
ElecMinimize: Iter:  13  G: -1059.062589491818926  |grad|_K:  2.904e-08  alpha:  3.613e-01  linmin:  2.409e-03  t[s]:   1989.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell:	Completed after 3 iterations at t[s]:   1990.34
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell:	Completed after 0 iterations at t[s]:   1990.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541001  magneticMoment: [ Abs: 1.11108  Tot: -0.28719 ]
	SubspaceRotationAdjust: set factor to 0.0549
ElecMinimize: Iter:  14  G: -1059.062589538222255  |grad|_K:  2.420e-08  alpha:  1.993e-01  linmin:  2.455e-03  t[s]:   1991.88
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 3.750e-09

Computing DFT-D3 correction:
# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985
# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885
# coordination-number N 1.119
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120415
EvdW_8 =   -0.213203

# Ionic positions in cartesian coordinates:
ion C  15.505067569325655   8.964758175029795  29.754071946010853 1
ion C   6.498717597647254   0.174972310695414  23.721772829597231 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343647377477135   9.102249346083575  29.223435555093403 1
ion C   0.301108062594999   0.174073720150708  23.452781600973136 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.550030244048353   3.556048864766782  29.224175718785798 1
ion C   9.566187743725351   5.530948264850138  24.014753530976595 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.147021396759436   3.554085517388838  28.953924754254860 1
ion C   3.394010660599602   5.544790485728358  23.721861674817493 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.065854145333582   0.053559646591142  31.123278581699569 1
ion Hf  12.568044180755134   7.266469718550496  26.586886990017152 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.092652703272647   0.053264416857069  30.865265788689086 1
ion Hf   6.358138336541206   7.266074471569029  26.318190329343476 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.274400621499696   5.362130919353465  31.046706779344525 1
ion Hf   9.469546312120926   1.885048008161643  26.318117919266857 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.421429163386462   5.230448645546650  31.664291616560547 1
ion Hf   3.296125618593264   1.905859731538740  26.020049789757710 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.208620724469554   5.321809431531694  34.675295356848899 1

# Forces in Cartesian coordinates:
force C   0.000005444209759  -0.000008002639117   0.000108586599264 1
force C  -0.000004357916348  -0.000021205386542   0.000003254781584 1
force C   0.000222977164740   0.000126532478529  -0.002484733570437 0
force C   0.000158719992635   0.000092510702373  -0.003716769486718 0
force C  -0.000919604547870  -0.000710720412693   0.023281276252253 0
force C  -0.000028998098664   0.000108487060046  -0.000051616143544 1
force C   0.000024616028300   0.000016880643866  -0.000060788374986 1
force C   0.000096521709903   0.000164020977116  -0.002537384988282 0
force C   0.000148148197530  -0.000225926211103  -0.003427212567506 0
force C  -0.001169450202087  -0.000676722418925   0.023321873114333 0
force C   0.000111160862276  -0.000057686912208  -0.000104757934249 1
force C   0.000009214980090   0.000003331753806  -0.000042939708790 1
force C   0.000191609642661   0.000002482667204  -0.002536986748660 0
force C  -0.000122839731360   0.000241918583096  -0.003428341859475 0
force C  -0.000985637959379  -0.000570598563193   0.022815257388858 0
force C   0.000029848147541   0.000021856823173  -0.000002917700967 1
force C  -0.000023687743772   0.000005959405709  -0.000006833457926 1
force C   0.000053997248118   0.000032609345271  -0.000938046841306 0
force C   0.000420247063904   0.000243095629089  -0.003364835986963 0
force C  -0.001074238994081  -0.000443833844540   0.023279346816552 0
force Hf   0.000107221374629  -0.000072161032471   0.000020962414816 1
force Hf  -0.000005713347760   0.000010188906650   0.000054182322920 1
force Hf   0.000525940091090   0.000306745005265  -0.002648376665407 0
force Hf  -0.000332190337357  -0.000158977352320   0.011110269473379 0
force Hf   0.001153757143936   0.000666697051220  -0.023949240807266 0
force Hf  -0.000107486419811  -0.000074185212062  -0.000330843588640 1
force Hf  -0.000000080472380  -0.000040884626600   0.000185021693123 1
force Hf   0.000474837422662  -0.001517385844238  -0.001945022222623 0
force Hf  -0.000337193437620  -0.000195036452565   0.011129942174741 0
force Hf   0.001255911321655   0.000706569364833  -0.024034317601963 0
force Hf  -0.000274326278298  -0.000129815099389   0.000217660470944 1
force Hf  -0.000058714273661   0.000014838736149   0.000162032751332 1
force Hf  -0.001079955047565   0.001165517795632  -0.001958835315695 0
force Hf  -0.000389815039078  -0.000224242412962   0.012216592789405 0
force Hf   0.001238858102016   0.000735762957071  -0.024031580283029 0
force Hf   0.000053532774155   0.000143753374517   0.000041867762140 1
force Hf  -0.000007854715361  -0.000018331582221   0.000212882103560 1
force Hf   0.002010103040930   0.001155634847318  -0.001786899653724 0
force Hf  -0.000303052393028  -0.000207142074232   0.011109565210057 0
force Hf   0.001187225057085   0.000686532100758  -0.024053340005487 0
force N  -0.000223987688833  -0.000150861137109  -0.000142492382345 1

# Energy components:
   A_diel =       -0.7278150050546144
   Eewald =    38802.1446665253170067
       EH =    39774.2292264261268429
     Eloc =   -79645.4548552065243712
      Enl =     -270.1617597387623277
     EvdW =       -0.3336183495272870
      Exc =     -796.7087024018451302
 Exc_core =      594.6258041871979003
       KE =      421.4806014929992557
  MuShift =       -0.0074630668416212
-------------------------------------
     Etot =    -1120.9139151369222418
       TS =        0.0014645869285871
-------------------------------------
        F =    -1120.9153797238507195
      muN =      -61.8527901856283577
-------------------------------------
        G =    -1059.0625895382222552

IonicMinimize: Iter:  13  G: -1059.062589538222255  |grad|_K:  1.066e-04  alpha:  1.000e+00  linmin: -2.982e-03  t[s]:   1996.00

#--- Lowdin population analysis ---
# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221
# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131
# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116
# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012
# oxidation-state N -0.850
# magnetic-moments N -0.005


Computing DFT-D3 correction:
# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985
# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885
# coordination-number N 1.119
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120419
EvdW_8 =   -0.213217
Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001

-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell:	Completed after 15 iterations at t[s]:   1998.12
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541001  magneticMoment: [ Abs: 1.11143  Tot: -0.28564 ]
ElecMinimize: Iter:   0  G: -1059.062582854710854  |grad|_K:  2.936e-07  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell:	Completed after 24 iterations at t[s]:   1999.73
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell:	Completed after 24 iterations at t[s]:   2000.40
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.537156  magneticMoment: [ Abs: 1.11129  Tot: -0.28472 ]
	SubspaceRotationAdjust: set factor to 0.0334
ElecMinimize: Iter:   1  G: -1059.062589143843070  |grad|_K:  1.166e-07  alpha:  2.118e-01  linmin:  6.488e-04  t[s]:   2001.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell:	Completed after 6 iterations at t[s]:   2001.94
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell:	Completed after 9 iterations at t[s]:   2002.54
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540215  magneticMoment: [ Abs: 1.11248  Tot: -0.28585 ]
	SubspaceRotationAdjust: set factor to 0.0402
ElecMinimize: Iter:   2  G: -1059.062591299306632  |grad|_K:  4.866e-08  alpha:  4.616e-01  linmin:  1.139e-04  t[s]:   2003.50
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell:	Completed after 3 iterations at t[s]:   2004.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell:	Completed after 3 iterations at t[s]:   2004.62
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540933  magneticMoment: [ Abs: 1.11277  Tot: -0.28598 ]
	SubspaceRotationAdjust: set factor to 0.0431
ElecMinimize: Iter:   3  G: -1059.062591808310572  |grad|_K:  3.838e-08  alpha:  6.192e-01  linmin: -1.674e-02  t[s]:   2005.61
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell:	Completed after 4 iterations at t[s]:   2006.14
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell:	Completed after 4 iterations at t[s]:   2006.73
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.540175  magneticMoment: [ Abs: 1.11299  Tot: -0.28562 ]
	SubspaceRotationAdjust: set factor to 0.0374
ElecMinimize: Iter:   4  G: -1059.062592220866236  |grad|_K:  3.907e-08  alpha:  7.990e-01  linmin:  7.126e-03  t[s]:   2007.71
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell:	Completed after 4 iterations at t[s]:   2008.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell:	Completed after 0 iterations at t[s]:   2008.84
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541041  magneticMoment: [ Abs: 1.11363  Tot: -0.28575 ]
	SubspaceRotationAdjust: set factor to 0.0408
ElecMinimize: Iter:   5  G: -1059.062592537862656  |grad|_K:  2.985e-08  alpha:  6.920e-01  linmin:  2.348e-03  t[s]:   2009.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell:	Completed after 3 iterations at t[s]:   2010.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell:	Completed after 0 iterations at t[s]:   2010.92
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541417  magneticMoment: [ Abs: 1.11400  Tot: -0.28565 ]
	SubspaceRotationAdjust: set factor to 0.0477
ElecMinimize: Iter:   6  G: -1059.062592760482858  |grad|_K:  2.371e-08  alpha:  7.414e-01  linmin: -3.590e-03  t[s]:   2011.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell:	Completed after 0 iterations at t[s]:   2012.44
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell:	Completed after 3 iterations at t[s]:   2013.02
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541290  magneticMoment: [ Abs: 1.11450  Tot: -0.28534 ]
	SubspaceRotationAdjust: set factor to 0.0525
ElecMinimize: Iter:   7  G: -1059.062592951424676  |grad|_K:  2.680e-08  alpha:  1.135e+00  linmin:  6.144e-03  t[s]:   2013.99
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell:	Completed after 3 iterations at t[s]:   2014.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell:	Completed after 0 iterations at t[s]:   2015.11
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541130  magneticMoment: [ Abs: 1.11503  Tot: -0.28493 ]
	SubspaceRotationAdjust: set factor to 0.0578
ElecMinimize: Iter:   8  G: -1059.062593114163974  |grad|_K:  2.759e-08  alpha:  8.186e-01  linmin:  5.603e-04  t[s]:   2016.09
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell:	Completed after 4 iterations at t[s]:   2016.63
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell:	Completed after 2 iterations at t[s]:   2017.21
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541704  magneticMoment: [ Abs: 1.11555  Tot: -0.28480 ]
	SubspaceRotationAdjust: set factor to 0.0486
ElecMinimize: Iter:   9  G: -1059.062593242929552  |grad|_K:  2.867e-08  alpha:  5.183e-01  linmin:  2.858e-03  t[s]:   2018.17
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell:	Completed after 2 iterations at t[s]:   2018.70
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell:	Completed after 0 iterations at t[s]:   2019.29
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541296  magneticMoment: [ Abs: 1.11599  Tot: -0.28426 ]
	SubspaceRotationAdjust: set factor to 0.0552
ElecMinimize: Iter:  10  G: -1059.062593377242138  |grad|_K:  2.218e-08  alpha:  5.177e-01  linmin: -8.834e-04  t[s]:   2020.25
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell:	Completed after 3 iterations at t[s]:   2020.80
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell:	Completed after 0 iterations at t[s]:   2021.39
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541066  magneticMoment: [ Abs: 1.11623  Tot: -0.28401 ]
	SubspaceRotationAdjust: set factor to 0.0406
ElecMinimize: Iter:  11  G: -1059.062593437017540  |grad|_K:  3.067e-08  alpha:  3.591e-01  linmin:  1.728e-03  t[s]:   2022.37
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell:	Completed after 3 iterations at t[s]:   2022.91
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell:	Completed after 0 iterations at t[s]:   2023.49
	FillingsUpdate:  mu: -0.190000000  nElectrons: 325.541406  magneticMoment: [ Abs: 1.11668  Tot: -0.28390 ]
	SubspaceRotationAdjust: set factor to 0.0599
ElecMinimize: Iter:  12  G: -1059.062593502930213  |grad|_K:  2.015e-08  alpha:  2.353e-01  linmin:  1.020e-03  t[s]:   2024.44
ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 4.921e-09

Computing DFT-D3 correction:
# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985
# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885
# coordination-number N 1.119
# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70
# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98
# diagonal-C6 N 22.04
EvdW_6 =   -0.120419
EvdW_8 =   -0.213217

# Ionic positions in cartesian coordinates:
ion C  15.505072617851525   8.964716885163671  29.752526743233275 1
ion C   6.498621040324195   0.174822109636378  23.721440218962844 1
ion C  12.871087000000003   7.441810000000000  19.096961000000004 0
ion C  16.176427000000000   9.352893000000000  14.236068000000001 0
ion C   7.146270000000000   0.561911000000000   8.565711000000002 0
ion C   9.343420096812295   9.102615079621096  29.222238377233175 1
ion C   0.301240389849733   0.174165479170511  23.452042134375699 1
ion C   6.696680000000001   7.441810000000000  18.827140000000004 0
ion C  10.002020000000002   9.352893000000000  13.966247000000001 0
ion C   0.971863000000000   0.561911000000000   8.295891000000001 0
ion C  12.550393279147317   3.555786330066360  29.222717490819132 1
ion C   9.566211522898232   5.530948643830505  24.014312691207000 1
ion C   9.790542000000000   2.090778000000000  18.827140000000000 0
ion C  13.095882000000001   4.001861000000000  13.966247000000001 0
ion C  10.226815000000002   5.912944000000001   8.835533000000002 0
ion C   6.147221765801707   3.554221289332464  28.952670473999117 1
ion C   3.393811735576005   5.544782637382902  23.721477677367631 1
ion C   3.616135000000000   2.090778000000000  18.557319000000000 0
ion C   6.921475000000001   4.001861000000000  13.696426000000004 0
ion C   4.052408000000001   5.912944000000001   8.565712000000001 0
ion Hf   6.066593470873394   0.053085319947538  31.121767350625053 1
ion Hf  12.567689612585013   7.266328644136936  26.586577135926916 1
ion Hf  15.845893000000004   9.161785000000002  21.797228000000008 0
ion Hf   6.815736000000001   0.370803000000000  16.126872000000002 0
ion Hf  13.201620999999999   7.632919000000001  11.535799000000003 0
ion Hf   0.091941992211668   0.052733582018360  30.861027770733610 1
ion Hf   6.358264297689752   7.265718435722798  26.318080488883385 1
ion Hf   9.671486000000002   9.161785000000002  21.527407000000000 0
ion Hf   0.641329000000000   0.370803000000000  15.857051000000004 0
ion Hf   7.027214000000002   7.632919000000001  11.265979000000003 0
ion Hf   9.272621226877984   5.361275002611817  31.047025422738511 1
ion Hf   9.469172713338526   1.885310467936926  26.317915021058656 1
ion Hf  12.765348000000001   3.810752000000000  21.527407000000007 0
ion Hf   9.896281000000002   5.721835000000000  16.396693000000003 0
ion Hf  10.121076000000002   2.281886000000000  11.265979000000002 0
ion Hf  15.421833253794592   5.231480890721502  31.662995959664524 1
ion Hf   3.296068864243650   1.905775606009592  26.020339206201118 1
ion Hf   6.590941000000001   3.810752000000000  21.257586000000003 0
ion Hf   3.721874000000001   5.721835000000000  16.126872000000002 0
ion Hf   3.946669000000001   2.281886000000000  10.996158000000003 0
ion N   9.204966846025284   5.319435786903973  34.675058196657417 1

# Forces in Cartesian coordinates:
force C  -0.000043722706030  -0.000022162640250   0.000011884714733 1
force C   0.000004947055832   0.000003478659278  -0.000014900860408 1
force C   0.000222046306325   0.000126823690663  -0.002516645628332 0
force C   0.000161510277144   0.000094140111687  -0.003761242165868 0
force C  -0.000904099412396  -0.000702566273274   0.023164541965863 0
force C   0.000023684377817  -0.000110830919008   0.000008880500446 1
force C  -0.000010320869873  -0.000006653775836  -0.000013401943069 1
force C   0.000098034324745   0.000156476383614  -0.002557926863480 0
force C   0.000149329165773  -0.000223470946680  -0.003473526977469 0
force C  -0.001170346345782  -0.000678096899255   0.023204450939465 0
force C  -0.000086146806251   0.000083844841309   0.000042051860206 1
force C  -0.000008795815564  -0.000002621631895  -0.000047308913389 1
force C   0.000185523305779   0.000007606907165  -0.002557678672865 0
force C  -0.000120285749549   0.000241774259901  -0.003473793207330 0
force C  -0.000979897231441  -0.000566864065124   0.022659559218582 0
force C  -0.000059323606383  -0.000046859653693   0.000025921983284 1
force C   0.000006548957607   0.000005397722309  -0.000006186395249 1
force C   0.000060860962725   0.000035898657055  -0.000956046068471 0
force C   0.000420975718847   0.000243629052033  -0.003418830890396 0
force C  -0.001058761354245  -0.000434472860893   0.023162055499131 0
force Hf  -0.000009658341659  -0.000030381986449   0.000150373877313 1
force Hf   0.000005037392177  -0.000013481288516   0.000073951101526 1
force Hf   0.000531064884470   0.000305362512773  -0.002599002518479 0
force Hf  -0.000335893506676  -0.000163127056291   0.011112909831469 0
force Hf   0.001163840373416   0.000673119216217  -0.024164484953055 0
force Hf  -0.000031216502821   0.000020418505126  -0.000024343467638 1
force Hf  -0.000011758304300  -0.000012744889660   0.000004564046810 1
force Hf   0.000458843565111  -0.001500412669869  -0.001909300393284 0
force Hf  -0.000338978883154  -0.000196115970916   0.011136825468282 0
force Hf   0.001265571397487   0.000708590847105  -0.024240863914173 0
force Hf   0.000057980240298   0.000000837211648   0.000020159988326 1
force Hf  -0.000008091252762   0.000004864096405   0.000021289909599 1
force Hf  -0.001071044418723   0.001144393048201  -0.001921234482431 0
force Hf  -0.000386149982687  -0.000222205769005   0.012216787718060 0
force Hf   0.001244744699569   0.000742748220915  -0.024238317335268 0
force Hf  -0.000035228559529  -0.000010273506393   0.000160806469407 1
force Hf   0.000013253302202   0.000020966177360  -0.000038920204730 1
force Hf   0.001986211852619   0.001146552556480  -0.001766451790641 0
force Hf  -0.000308035744616  -0.000208384912478   0.011111487745187 0
force Hf   0.001199439766516   0.000693113009285  -0.024264155420871 0
force N  -0.000340230636707  -0.000215181447749  -0.000027265801504 1

# Energy components:
   A_diel =       -0.7269950599345385
   Eewald =    38803.1912795634780196
       EH =    39775.3166089357473538
     Eloc =   -79647.5920994735934073
      Enl =     -270.1618154209642739
     EvdW =       -0.3336358293145684
      Exc =     -796.7101488293942566
 Exc_core =      594.6258099922279143
       KE =      421.4844651353773770
  MuShift =       -0.0074686521623701
-------------------------------------
     Etot =    -1120.9139996385417817
       TS =        0.0014609776617570
-------------------------------------
        F =    -1120.9154606162035179
      muN =      -61.8528671132733550
-------------------------------------
        G =    -1059.0625935029302127

IonicMinimize: Iter:  14  G: -1059.062593502930213  |grad|_K:  7.265e-05  alpha:  1.000e+00  linmin: -2.000e-03  t[s]:   2028.57
IonicMinimize: Converged (|grad|_K<1.000000e-04).

#--- Lowdin population analysis ---
# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219
# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131
# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116
# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012
# oxidation-state N -0.850
# magnetic-moments N -0.005


Dumping 'fillings' ... done
Dumping 'wfns' ... done
Dumping 'fluidState' ... done
Dumping 'ionpos' ... done
Dumping 'force' ... done
Dumping 'n_up' ... done
Dumping 'n_dn' ... done
Dumping 'eigenvals' ... done
Dumping 'bandProjections' ... done
Dumping 'eigStats' ...
	eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 )
	HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 )
	mu  : -0.190000
	LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 )
	eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 )
	HOMO-LUMO gap: +0.001225
	Optical gap  : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 )
Dumping 'Ecomponents' ... done
Dumping 'kPts' ... done
End date and time: Wed Jun  5 01:51:17 2024  (Duration: 0-0:33:55.30)
Done!

PROFILER:             augmentDensityGrid     0.005104 +/-     0.005407 s, 5169 calls,     26.383014 s total
PROFILER:         augmentDensityGridGrad     0.091116 +/-     0.073054 s, 2622 calls,    238.905731 s total
PROFILER:        augmentDensitySpherical     0.004964 +/-     0.005060 s, 41352 calls,    205.262754 s total
PROFILER:    augmentDensitySphericalGrad     0.005148 +/-     0.005171 s, 23967 calls,    123.370324 s total
PROFILER:                 augmentOverlap     0.003035 +/-     0.002446 s, 84318 calls,    255.930409 s total
PROFILER:        ColumnBundle::randomize     0.028362 +/-     0.000316 s,    8 calls,      0.226898 s total
PROFILER:                     diagouterI     0.014959 +/-     0.002284 s, 13784 calls,    206.192556 s total
PROFILER:              EdensityAndVscloc     0.065853 +/-     0.024700 s, 1724 calls,    113.531207 s total
PROFILER:                     EnlAndGrad     0.003455 +/-     0.002303 s, 42927 calls,    148.322824 s total
PROFILER:            ExCorrCommunication     0.005736 +/-     0.008881 s, 10533 calls,     60.412164 s total
PROFILER:               ExCorrFunctional     0.000160 +/-     0.000037 s, 1776 calls,      0.284167 s total
PROFILER:                    ExCorrTotal     0.034807 +/-     0.013578 s, 1776 calls,     61.817627 s total
PROFILER:                   Idag_DiagV_I     0.026230 +/-     0.007804 s, 7853 calls,    205.980480 s total
PROFILER:                    initWeights     0.446743 +/-     0.000000 s,    1 calls,      0.446743 s total
PROFILER:                    inv(matrix)     0.000862 +/-     0.000088 s, 13032 calls,     11.235937 s total
PROFILER:            matrix::diagonalize     0.003505 +/-     0.001030 s, 21581 calls,     75.633292 s total
PROFILER:                    matrix::set     0.000010 +/-     0.000006 s, 921110 calls,      9.459410 s total
PROFILER:            orthoMatrix(matrix)     0.000651 +/-     0.000515 s, 13989 calls,      9.102869 s total
PROFILER:     RadialFunctionR::transform     0.005138 +/-     0.016527 s,  134 calls,      0.688532 s total
PROFILER:                    reduceKmesh     0.000016 +/-     0.000000 s,    1 calls,      0.000016 s total
PROFILER:   VanDerWaalsD3::energyAndGrad     0.889684 +/-     0.011137 s,   35 calls,     31.138937 s total
PROFILER:               WavefunctionDrag     0.371920 +/-     0.045976 s,   17 calls,      6.322635 s total
PROFILER:                            Y*M     0.001287 +/-     0.000884 s, 164527 calls,    211.746822 s total
PROFILER:                          Y1^Y2     0.001294 +/-     0.001023 s, 115954 calls,    150.056913 s total

MEMUSAGE:                   ColumnBundle     5.784960 GB
MEMUSAGE:        complexScalarFieldTilde     0.014954 GB
MEMUSAGE:                    IndexArrays     0.030359 GB
MEMUSAGE:                         matrix     0.171459 GB
MEMUSAGE:                           misc     0.008798 GB
MEMUSAGE:                     RealKernel     0.003762 GB
MEMUSAGE:                    ScalarField     0.381317 GB
MEMUSAGE:               ScalarFieldTilde     0.270287 GB
MEMUSAGE:                          Total     6.116683 GB
