
*************** JDFTx 1.7.0 (git hash 7d4d6a67) ***************

Start date and time: Sun Nov 12 19:52:02 2023
Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out
Running on hosts (process indices):  nid003073 (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]:      4.97
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 Periodic
davidson-band-ratio 1.1
dump End State Forces ElecDensity Dtot BandEigs BandProjections Fillings Ecomponents Kpoints Gvectors
dump 
dump 
dump 
dump 
dump 
dump 
dump 
dump 
dump 
dump-name $VAR
elec-cutoff 20 100
elec-eigen-algo Davidson
elec-ex-corr gga-PBE
elec-initial-magnetization 0.000000 no
elec-n-bands 15
elec-smearing Fermi 0.001
electronic-minimize  \
	dirUpdateScheme      FletcherReeves \
	linminMethod         DirUpdateRecommended \
	nIterations          100 \
	history              15 \
	knormThreshold       0 \
	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-ex-corr lda-TF lda-PZ
fluid-gummel-loop 10 1.000000e-05
fluid-minimize  \
	dirUpdateScheme      PolakRibiere \
	linminMethod         DirUpdateRecommended \
	nIterations          400 \
	history              15 \
	knormThreshold       1e-11 \
	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 $VAR
ion N  13.895656000000002  12.992521000000000  11.400385000000000 0
ion N  11.832075000000000  12.992521000000000  11.400385000000000 0
ion-species GBRV_v1.5/$ID_pbe_v1.uspp
ion-width Ecut
ionic-minimize  \
	dirUpdateScheme      L-BFGS \
	linminMethod         DirUpdateRecommended \
	nIterations          100 \
	history              15 \
	knormThreshold       0.0001 \
	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 3 3 3 
latt-move-scale 0 0 0
latt-scale 1 1 1 
lattice  \
	  24.588925000000000   -0.000008000000000    0.000668000000000  \
	   0.000000000000000   24.588925000000000    0.000648000000000  \
	   0.000000000000000    0.000000000000000   24.583870000000001 
lattice-minimize  \
	dirUpdateScheme      L-BFGS \
	linminMethod         DirUpdateRecommended \
	nIterations          0 \
	history              15 \
	knormThreshold       0 \
	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
spintype z-spin
subspace-rotation-factor 1 yes
symmetries none
symmetry-threshold 0.0001
van-der-waals D3


Applied RMS atom displacement 0 bohrs to make symmetries exact.

---------- Initializing the Grid ----------
R = 
[      24.5889       -8e-06     0.000668  ]
[            0      24.5889     0.000648  ]
[            0            0      24.5839  ]
unit cell volume = 14863.8
G =
[   0.255529 8.31363e-08 -6.94331e-06  ]
[          0   0.255529 -6.73543e-06  ]
[          0         -0   0.255582  ]
Minimum fftbox size, Smin = [  112  112  112  ]
Chosen fftbox size, S = [  112  112  112  ]

---------- Initializing tighter grid for wavefunction operations ----------
R = 
[      24.5889       -8e-06     0.000668  ]
[            0      24.5889     0.000648  ]
[            0            0      24.5839  ]
unit cell volume = 14863.8
G =
[   0.255529 8.31363e-08 -6.94331e-06  ]
[          0   0.255529 -6.73543e-06  ]
[          0         -0   0.255582  ]
Minimum fftbox size, Smin = [  100  100  100  ]
Chosen fftbox size, S = [  100  100  100  ]

---------- 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 0.397384

Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/n_pbe_v1.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 1245 points.
  Transforming local potential to a uniform radial grid of dG=0.02 with 1245 points.
  Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points.
  Transforming density augmentations to a uniform radial grid of dG=0.02 with 1245 points.
  Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points.
  Core radius for overlap checks: 1.20 bohrs.

Initialized 1 species with 2 total atoms.

Folded 1 k-points by 3x3x3 to 27 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:  10.000000   nBands: 15   nStates: 54

----- Setting up reduced wavefunction bases (one per k-point) -----
average nbasis = 63488.852 , ideal nbasis = 63499.211

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:
	 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:
	 N:  C6:   21.33 Eh-a0^6  R0: 2.640 a0

---------- Setting up ewald sum ----------
Optimum gaussian width for ewald sums = 8.738727 bohr.
Real space sum over 1331 unit cells with max indices [  5  5  5  ]
Reciprocal space sum over 2197 terms with max indices [  6  6  6  ]

Computing DFT-D3 correction:
# coordination-number N 1.000 1.000
# diagonal-C6 N 22.14 22.14
EvdW_6 =   -0.000002
EvdW_8 =   -0.000000

---------- Allocating electronic variables ----------
Initializing wave functions:  linear combination of atomic orbitals
Note: number of bands (15) exceeds available atomic orbitals (8)
N pseudo-atom occupations:   s ( 2 )  p ( 3 )
	FillingsUpdate:  mu: -0.247047099  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00074  Tot: -0.00000 ]
LCAOMinimize: Iter:   0  F: -19.6676732505760832  |grad|_K:  9.352e-04  alpha:  1.000e+00
	FillingsUpdate:  mu: -0.236715860  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00094  Tot: -0.00000 ]
LCAOMinimize: Iter:   1  F: -19.6729342288413065  |grad|_K:  1.036e-04  alpha:  9.866e-01  linmin:  3.059e-01  cgtest: -8.615e-01  t[s]:     26.33
LCAOMinimize: 	Bad step direction: g.d > 0.
LCAOMinimize: 	Undoing step.
LCAOMinimize: 	Step failed: resetting search direction.
	FillingsUpdate:  mu: -0.236715860  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00094  Tot: -0.00000 ]
LCAOMinimize: Iter:   2  F: -19.6729342288413065  |grad|_K:  1.036e-04  alpha:  0.000e+00
	FillingsUpdate:  mu: -0.237706884  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00093  Tot: +0.00000 ]
LCAOMinimize: Iter:   3  F: -19.6729915929081223  |grad|_K:  2.839e-06  alpha:  8.821e-01  linmin: -3.938e-02  cgtest:  2.413e-01  t[s]:     26.71
LCAOMinimize: Encountered beta<0, resetting CG.
	FillingsUpdate:  mu: -0.237708803  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00094  Tot: +0.00000 ]
LCAOMinimize: Iter:   4  F: -19.6729916051246825  |grad|_K:  5.262e-07  alpha:  2.495e-01  linmin: -3.616e-05  cgtest:  6.453e-05  t[s]:     26.91
LCAOMinimize: 	Predicted alpha/alphaT>3.000000, increasing alphaT to 7.485244e-01.
	FillingsUpdate:  mu: -0.237713711  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00094  Tot: +0.00000 ]
LCAOMinimize: Iter:   5  F: -19.6729916065527668  |grad|_K:  1.528e-08  alpha:  8.491e-01  linmin: -1.210e-04  cgtest:  8.438e-04  t[s]:     27.18
LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters).
----- 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 = -0.000667529
   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)

   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)

   Smooth electrostatic potentials by atom-potential subtraction:
      R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (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]:     27.37


Computing DFT-D3 correction:
# coordination-number N 1.000 1.000
# diagonal-C6 N 22.14 22.14
EvdW_6 =   -0.000002
EvdW_8 =   -0.000000
Fluid solver invoked on fresh (random / LCAO) wavefunctions
Running a vacuum solve first:

-------- Initial electronic minimization -----------
	FillingsUpdate:  mu: -0.237713711  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00094  Tot: +0.00000 ]
ElecMinimize: Iter:   0  F: -19.672991606552763  |grad|_K:  9.155e-05  alpha:  1.000e+00
	FillingsUpdate:  mu: -0.074080504  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00049  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 1
ElecMinimize: Iter:   1  F: -19.924341413528527  |grad|_K:  2.840e-05  alpha:  6.058e-01  linmin:  6.030e-04  t[s]:     27.80
	FillingsUpdate:  mu: -0.095725545  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00026  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 1.12
ElecMinimize: Iter:   2  F: -19.950927256458595  |grad|_K:  1.419e-05  alpha:  6.506e-01  linmin: -4.661e-05  t[s]:     28.05
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00024  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 1.04
ElecMinimize: Iter:   3  F: -19.959559515828058  |grad|_K:  6.484e-06  alpha:  8.242e-01  linmin:  1.897e-06  t[s]:     28.31
	FillingsUpdate:  mu: -0.098803401  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00021  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 1.21
ElecMinimize: Iter:   4  F: -19.961267908000266  |grad|_K:  3.006e-06  alpha:  7.905e-01  linmin:  3.455e-06  t[s]:     28.56
	FillingsUpdate:  mu: -0.099307419  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00013  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 1.28
ElecMinimize: Iter:   5  F: -19.961639312623056  |grad|_K:  1.570e-06  alpha:  8.008e-01  linmin:  7.946e-06  t[s]:     28.80
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00008  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 1.21
ElecMinimize: Iter:   6  F: -19.961722506597393  |grad|_K:  6.983e-07  alpha:  6.603e-01  linmin:  2.282e-06  t[s]:     29.04
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00007  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.982
ElecMinimize: Iter:   7  F: -19.961738546529190  |grad|_K:  5.750e-07  alpha:  6.412e-01  linmin:  3.348e-07  t[s]:     29.28
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00006  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.623
ElecMinimize: Iter:   8  F: -19.961744240195305  |grad|_K:  2.726e-07  alpha:  3.349e-01  linmin: -4.819e-07  t[s]:     29.52
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00004  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.814
ElecMinimize: Iter:   9  F: -19.961746715698581  |grad|_K:  1.232e-07  alpha:  6.481e-01  linmin:  1.170e-06  t[s]:     29.78
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00002  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.698
ElecMinimize: Iter:  10  F: -19.961747242134528  |grad|_K:  7.968e-08  alpha:  6.757e-01  linmin: -1.067e-07  t[s]:     30.03
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00001  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.531
ElecMinimize: Iter:  11  F: -19.961747395282487  |grad|_K:  4.174e-08  alpha:  4.689e-01  linmin: -3.884e-09  t[s]:     30.27
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00001  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.66
ElecMinimize: Iter:  12  F: -19.961747454850901  |grad|_K:  1.846e-08  alpha:  6.650e-01  linmin:  1.232e-07  t[s]:     30.53
	FillingsUpdate:  mu: -0.100000000  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.627
ElecMinimize: Iter:  13  F: -19.961747466861436  |grad|_K:  9.833e-09  alpha:  6.862e-01  linmin:  4.312e-08  t[s]:     30.80
ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 3.815e-02
Vacuum energy after initial minimize, F = -19.961747466861436


-------- Electronic minimization -----------
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951311 of unit cell:	Completed after 11 iterations at t[s]:     31.85
	FillingsUpdate:  mu: -0.097123406  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: +0.00000 ]
ElecMinimize: Iter:   0  F: -19.960711657271958  |grad|_K:  1.216e-06  alpha:  1.000e+00
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951493 of unit cell:	Completed after 6 iterations at t[s]:     32.04
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951495 of unit cell:	Completed after 0 iterations at t[s]:     32.14
	FillingsUpdate:  mu: -0.095947781  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.761
ElecMinimize: Iter:   1  F: -19.960788743111770  |grad|_K:  5.168e-07  alpha:  1.014e+00  linmin:  2.794e-06  t[s]:     32.26
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951555 of unit cell:	Completed after 2 iterations at t[s]:     32.31
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951540 of unit cell:	Completed after 1 iterations at t[s]:     32.41
	FillingsUpdate:  mu: -0.095799601  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.78
ElecMinimize: Iter:   2  F: -19.960799196402647  |grad|_K:  2.378e-07  alpha:  7.635e-01  linmin:  3.217e-06  t[s]:     32.53
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951548 of unit cell:	Completed after 2 iterations at t[s]:     32.58
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951547 of unit cell:	Completed after 0 iterations at t[s]:     32.68
	FillingsUpdate:  mu: -0.095725471  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.719
ElecMinimize: Iter:   3  F: -19.960800999031413  |grad|_K:  1.174e-07  alpha:  6.242e-01  linmin:  2.355e-06  t[s]:     32.81
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951544 of unit cell:	Completed after 2 iterations at t[s]:     32.87
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951545 of unit cell:	Completed after 0 iterations at t[s]:     32.96
	FillingsUpdate:  mu: -0.095768705  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.563
ElecMinimize: Iter:   4  F: -19.960801392486403  |grad|_K:  6.833e-08  alpha:  5.624e-01  linmin: -3.496e-05  t[s]:     33.08
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951543 of unit cell:	Completed after 1 iterations at t[s]:     33.13
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951543 of unit cell:	Completed after 0 iterations at t[s]:     33.23
	FillingsUpdate:  mu: -0.095773092  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.528
ElecMinimize: Iter:   5  F: -19.960801516107768  |grad|_K:  3.191e-08  alpha:  5.081e-01  linmin: -1.776e-04  t[s]:     33.35
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951542 of unit cell:	Completed after 0 iterations at t[s]:     33.40
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951542 of unit cell:	Completed after 0 iterations at t[s]:     33.50
	FillingsUpdate:  mu: -0.095775021  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: -0.00000 ]
	SubspaceRotationAdjust: set factor to 0.609
ElecMinimize: Iter:   6  F: -19.960801554065604  |grad|_K:  1.540e-08  alpha:  7.024e-01  linmin:  1.581e-06  t[s]:     33.62
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951541 of unit cell:	Completed after 0 iterations at t[s]:     33.67
	Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.951541 of unit cell:	Completed after 0 iterations at t[s]:     33.77
	FillingsUpdate:  mu: -0.095776193  nElectrons: 10.000000  magneticMoment: [ Abs: 0.00000  Tot: +0.00000 ]
	SubspaceRotationAdjust: set factor to 0.776
ElecMinimize: Iter:   7  F: -19.960801563750277  |grad|_K:  8.227e-09  alpha:  7.943e-01  linmin:  6.140e-07  t[s]:     33.92
ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
Setting wave functions to eigenvectors of Hamiltonian
Converging empty states (this may take a while): |deigs|: 3.766e-04
Single-point solvation energy estimate, DeltaF = +0.000945903111159

Computing DFT-D3 correction:
# coordination-number N 1.000 1.000
# diagonal-C6 N 22.14 22.14
EvdW_6 =   -0.000002
EvdW_8 =   -0.000000

# Ionic positions in cartesian coordinates:
ion N  13.895656000000002  12.992521000000000  11.400385000000000 0
ion N  11.832075000000000  12.992521000000000  11.400385000000000 0

# Forces in Cartesian coordinates:
force N   0.045291914257913   0.000155411759711  -0.000050683263825 0
force N  -0.045329956799583   0.000153832281594  -0.000041277669525 0

# Energy components:
   A_diel =        0.0008516480972086
   Eewald =        6.3601579705720050
       EH =       22.2219661274778559
     Eloc =      -57.2686610453964704
      Enl =        3.2278567656327013
     EvdW =       -0.0000019063489390
      Exc =       -5.2164074630055337
 Exc_core =        0.1772423589173749
       KE =       10.5361939803035192
-------------------------------------
     Etot =      -19.9608015637502767
       TS =        0.0000000000000002
-------------------------------------
        F =      -19.9608015637502767

IonicMinimize: Iter:   0  F: -19.960801563750277  |grad|_K:  0.000e+00  t[s]:     34.58
IonicMinimize: Converged (|grad|_K<1.000000e-04).

#--- Lowdin population analysis ---
# oxidation-state N +0.103 +0.103
# magnetic-moments N +0.000 -0.000


Dumping 'fillings' ... done
Dumping 'wfns' ... done
Dumping 'fluidState' ... done
Dumping 'ionpos' ... done
Dumping 'force' ... done
Dumping 'n_up' ... done
Dumping 'n_dn' ... done
Dumping 'd_tot' ... done
Dumping 'eigenvals' ... done
Dumping 'bandProjections' ... done
Dumping 'Ecomponents' ... done
Dumping 'kPts' ... done
Dumping 'Gvectors' ... done
End date and time: Sun Nov 12 19:52:38 2023  (Duration: 0-0:00:36.12)
Done!

PROFILER:             augmentDensityGrid     0.002367 +/-     0.000728 s,   53 calls,      0.125472 s total
PROFILER:         augmentDensityGridGrad     0.012869 +/-     0.003328 s,   30 calls,      0.386082 s total
PROFILER:        augmentDensitySpherical     0.000108 +/-     0.000007 s,  689 calls,      0.074432 s total
PROFILER:    augmentDensitySphericalGrad     0.000136 +/-     0.000007 s,  656 calls,      0.089157 s total
PROFILER:                 augmentOverlap     0.000207 +/-     0.000138 s, 1624 calls,      0.336655 s total
PROFILER:                     changeGrid     0.000036 +/-     0.000001 s, 1975 calls,      0.071980 s total
PROFILER:        ColumnBundle::randomize     0.020199 +/-     0.000536 s,   13 calls,      0.262593 s total
PROFILER:                     diagouterI     0.001056 +/-     0.000006 s,  689 calls,      0.727241 s total
PROFILER:              EdensityAndVscloc     0.048803 +/-     0.011950 s,   54 calls,      2.635388 s total
PROFILER:                     EnlAndGrad     0.000296 +/-     0.000007 s,  838 calls,      0.248347 s total
PROFILER:            ExCorrCommunication     0.007291 +/-     0.010304 s,  337 calls,      2.457188 s total
PROFILER:               ExCorrFunctional     0.000184 +/-     0.000024 s,   58 calls,      0.010699 s total
PROFILER:                    ExCorrTotal     0.043090 +/-     0.012548 s,   58 calls,      2.499234 s total
PROFILER:                   Idag_DiagV_I     0.001972 +/-     0.000450 s,  643 calls,      1.267786 s total
PROFILER:                    initWeights     0.102633 +/-     0.000000 s,    1 calls,      0.102633 s total
PROFILER:                    inv(matrix)     0.000062 +/-     0.000857 s,  520 calls,      0.032351 s total
PROFILER:            matrix::diagonalize     0.000151 +/-     0.000036 s, 1319 calls,      0.199045 s total
PROFILER:                    matrix::set     0.000010 +/-     0.000005 s, 4924 calls,      0.048224 s total
PROFILER:            orthoMatrix(matrix)     0.000281 +/-     0.003819 s,  786 calls,      0.220847 s total
PROFILER:     RadialFunctionR::transform     0.011526 +/-     0.033986 s,   31 calls,      0.357308 s total
PROFILER:                    reduceKmesh     0.000004 +/-     0.000000 s,    1 calls,      0.000004 s total
PROFILER:   VanDerWaalsD3::energyAndGrad     0.004120 +/-     0.003682 s,    3 calls,      0.012361 s total
PROFILER:               WavefunctionDrag     0.009860 +/-     0.000000 s,    1 calls,      0.009860 s total
PROFILER:                            Y*M     0.000044 +/-     0.000021 s, 5617 calls,      0.247916 s total
PROFILER:                          Y1^Y2     0.000086 +/-     0.000222 s, 3936 calls,      0.339938 s total

MEMUSAGE:                   ColumnBundle     0.767466 GB
MEMUSAGE:        complexScalarFieldTilde     0.014901 GB
MEMUSAGE:                    IndexArrays     0.051087 GB
MEMUSAGE:                         matrix     0.000962 GB
MEMUSAGE:                           misc     0.001341 GB
MEMUSAGE:                    ScalarField     0.303558 GB
MEMUSAGE:               ScalarFieldTilde     0.223743 GB
MEMUSAGE:                          Total     1.254546 GB
