
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   hhkri@x190.nifl.fysik.dtu.dk
Date:   Tue Aug 24 21:41:44 2021
Arch:   x86_64
Pid:    1473
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  24

Input parameters:
  kpts: [10 10 10]
  mode: {ecut: 500.0,
         gammacentered: False,
         name: pw}
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  Using partial waves for Cu as LCAO basis

Reference energy: -180085.807364

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 16

  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 1  0  0)  ( 1  0  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)
  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
75 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000    0.05000000          8/1000
   1:     0.05000000    0.05000000    0.15000000          8/1000
   2:     0.05000000    0.05000000    0.25000000          8/1000
   3:     0.05000000    0.05000000    0.35000000          8/1000
   4:     0.05000000    0.05000000    0.45000000          8/1000
   5:     0.15000000    0.05000000    0.05000000         16/1000
   6:     0.15000000    0.05000000    0.15000000         16/1000
   7:     0.15000000    0.05000000    0.25000000         16/1000
   8:     0.15000000    0.05000000    0.35000000         16/1000
   9:     0.15000000    0.05000000    0.45000000         16/1000
          ...
  74:     0.45000000    0.45000000    0.45000000          8/1000

Wave functions: Plane wave expansion
  Cutoff energy: 500.000 eV
  Number of coefficients (min, max): 1211, 1237
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 20*20*20 grid
  Fine grid: 40*40*40 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 40*40*40 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 91.70 MiB
  Calculator: 8.58 MiB
    Density: 1.20 MiB
      Arrays: 0.56 MiB
      Localized functions: 0.43 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.37 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 7.01 MiB
      Arrays psit_nG: 5.27 MiB
      Eigensolver: 0.83 MiB
      Projections: 0.10 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 0.39 MiB

Total number of cores used: 24
Parallelization over k-points: 8
Domain decomposition: 3 x 1 x 1

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 31
Bands to converge: occupied states only
Number of valence electrons: 44

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  31 bands from LCAO basis set

   .--------.  
  /|        |  
 * |        |  
 |Cu        |  
 | .-Cu-----.  
 |/   Cu   /   
 Cu-------*    

Positions:
   0 Cu     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.817410    1.817410    0.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.817410    0.000000    1.817404    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.000000    1.817410    1.817404    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    3.634820    0.000000    0.000000    20     0.1817
  2. axis:    yes    0.000000    3.634820    0.000000    20     0.1817
  3. axis:    yes    0.000000    0.000000    3.634807    20     0.1817

  Lengths:   3.634820   3.634820   3.634807
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1817

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:48  +1.42   +inf   -18.396870    3             
iter:   2  21:41:49  -2.02  -1.19   -17.017042    30            
iter:   3  21:41:49  -0.87  -1.27   -14.881861    32            
iter:   4  21:41:49  -2.34  -1.88   -14.753412    4             
iter:   5  21:41:50  -2.58  -1.81   -14.758451    3             
iter:   6  21:41:50  -2.62  -2.02   -14.670392    3             
iter:   7  21:41:51  -4.84  -2.91   -14.672689    3             
iter:   8  21:41:51  -3.85  -2.64   -14.669829    3             
iter:   9  21:41:52  -5.77  -3.94   -14.669862    2             
iter:  10  21:41:52  -6.74  -3.82   -14.669893    2             
iter:  11  21:41:52  -5.94  -3.70   -14.669813    2             
iter:  12  21:41:53  -7.40  -4.79   -14.669808    2             

Converged after 12 iterations.

Dipole moment: (-0.000000, 0.000000, -0.000000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -180085.807364)

Kinetic:        -50.041288
Potential:      +39.050023
External:        +0.000000
XC:              -3.949087
Entropy (-ST):   -0.035537
Local:           +0.288312
--------------------------
Free energy:    -14.687577
Extrapolated:   -14.669808

Fermi level: 7.86052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0    20      6.35699    0.01600
  0    21      9.29373    0.00000
  0    22      9.29373    0.00000
  0    23      9.29380    0.00000

  1    20      6.35175    0.01600
  1    21      8.13538    0.00096
  1    22      9.84553    0.00000
  1    23      9.84553    0.00000


No gap
Stress tensor:
     0.002862     0.000000     0.000000
     0.000000     0.002862     0.000000
     0.000000     0.000000     0.002860
System changes: positions, cell 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  Using partial waves for Cu as LCAO basis

Reference energy: -180085.807364

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 16

  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 1  0  0)  ( 1  0  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)
  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
75 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000    0.05000000          8/1000
   1:     0.05000000    0.05000000    0.15000000          8/1000
   2:     0.05000000    0.05000000    0.25000000          8/1000
   3:     0.05000000    0.05000000    0.35000000          8/1000
   4:     0.05000000    0.05000000    0.45000000          8/1000
   5:     0.15000000    0.05000000    0.05000000         16/1000
   6:     0.15000000    0.05000000    0.15000000         16/1000
   7:     0.15000000    0.05000000    0.25000000         16/1000
   8:     0.15000000    0.05000000    0.35000000         16/1000
   9:     0.15000000    0.05000000    0.45000000         16/1000
          ...
  74:     0.45000000    0.45000000    0.45000000          8/1000

Wave functions: Plane wave expansion
  Cutoff energy: 500.000 eV
  Number of coefficients (min, max): 1205, 1230
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 20*20*20 grid
  Fine grid: 40*40*40 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 40*40*40 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 117.50 MiB
  Calculator: 8.54 MiB
    Density: 1.20 MiB
      Arrays: 0.56 MiB
      Localized functions: 0.43 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.37 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 6.97 MiB
      Arrays psit_nG: 5.24 MiB
      Eigensolver: 0.82 MiB
      Projections: 0.10 MiB
      Projectors: 0.42 MiB
      PW-descriptor: 0.39 MiB

Total number of cores used: 24
Parallelization over k-points: 8
Domain decomposition: 3 x 1 x 1

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 31
Bands to converge: occupied states only
Number of valence electrons: 44

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  31 bands from LCAO basis set

   .--------.  
  /|        |  
 * |        |  
 |Cu        |  
 | .-Cu-----.  
 |/   Cu   /   
 Cu-------*    

Positions:
   0 Cu     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.813842    1.813842    0.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.813842    0.000000    1.813838    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.000000    1.813842    1.813838    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    3.627684    0.000000    0.000000    20     0.1814
  2. axis:    yes    0.000000    3.627684    0.000000    20     0.1814
  3. axis:    yes    0.000000    0.000000    3.627676    20     0.1814

  Lengths:   3.627684   3.627684   3.627676
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1814

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:57  +1.42   +inf   -18.405389    3             
iter:   2  21:41:57  -2.02  -1.19   -17.026493    31            
iter:   3  21:41:58  -0.87  -1.27   -14.881577    29            
iter:   4  21:41:58  -2.33  -1.89   -14.751702    30            
iter:   5  21:41:59  -2.58  -1.81   -14.755210    3             
iter:   6  21:41:59  -2.63  -2.02   -14.667588    3             
iter:   7  21:42:00  -4.80  -2.90   -14.670090    3             
iter:   8  21:42:00  -3.83  -2.63   -14.666963    3             
iter:   9  21:42:00  -5.74  -3.94   -14.666999    2             
iter:  10  21:42:01  -6.72  -3.83   -14.667031    2             
iter:  11  21:42:01  -5.93  -3.70   -14.666950    2             
iter:  12  21:42:02  -7.51  -4.92   -14.666947    2             

Converged after 12 iterations.

Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -180085.807364)

Kinetic:        -49.406639
Potential:      +38.567572
External:        +0.000000
XC:              -4.101250
Entropy (-ST):   -0.035569
Local:           +0.291155
--------------------------
Free energy:    -14.684731
Extrapolated:   -14.666947

Fermi level: 7.93621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0    20      6.42754    0.01600
  0    21      9.36576    0.00000
  0    22      9.36576    0.00000
  0    23      9.36580    0.00000

  1    20      6.42228    0.01600
  1    21      8.20670    0.00100
  1    22      9.92208    0.00000
  1    23      9.92208    0.00000


No gap
Stress tensor:
    -0.002331     0.000000     0.000000
     0.000000    -0.002331     0.000000
     0.000000     0.000000    -0.002332
System changes: positions, cell 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  Using partial waves for Cu as LCAO basis

Reference energy: -180085.807364

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 16

  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 1  0  0)  ( 1  0  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)
  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
75 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000    0.05000000          8/1000
   1:     0.05000000    0.05000000    0.15000000          8/1000
   2:     0.05000000    0.05000000    0.25000000          8/1000
   3:     0.05000000    0.05000000    0.35000000          8/1000
   4:     0.05000000    0.05000000    0.45000000          8/1000
   5:     0.15000000    0.05000000    0.05000000         16/1000
   6:     0.15000000    0.05000000    0.15000000         16/1000
   7:     0.15000000    0.05000000    0.25000000         16/1000
   8:     0.15000000    0.05000000    0.35000000         16/1000
   9:     0.15000000    0.05000000    0.45000000         16/1000
          ...
  74:     0.45000000    0.45000000    0.45000000          8/1000

Wave functions: Plane wave expansion
  Cutoff energy: 500.000 eV
  Number of coefficients (min, max): 1205, 1237
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 20*20*20 grid
  Fine grid: 40*40*40 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 40*40*40 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 121.07 MiB
  Calculator: 8.58 MiB
    Density: 1.20 MiB
      Arrays: 0.56 MiB
      Localized functions: 0.43 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.37 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 7.01 MiB
      Arrays psit_nG: 5.27 MiB
      Eigensolver: 0.83 MiB
      Projections: 0.10 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 0.39 MiB

Total number of cores used: 24
Parallelization over k-points: 8
Domain decomposition: 3 x 1 x 1

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 31
Bands to converge: occupied states only
Number of valence electrons: 44

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  31 bands from LCAO basis set

   .--------.  
  /|        |  
 * |        |  
 |Cu        |  
 | .-Cu-----.  
 |/    Cu  /   
 Cu-------*    

Positions:
   0 Cu     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.815438    1.815438    0.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.815438    0.000000    1.815435    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.000000    1.815438    1.815435    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    3.630877    0.000000    0.000000    20     0.1815
  2. axis:    yes    0.000000    3.630877    0.000000    20     0.1815
  3. axis:    yes    0.000000    0.000000    3.630870    20     0.1815

  Lengths:   3.630877   3.630877   3.630870
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1815

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:42:06  +1.42   +inf   -18.401711    3             
iter:   2  21:42:06  -2.02  -1.19   -17.022358    30            
iter:   3  21:42:07  -0.87  -1.27   -14.881730    31            
iter:   4  21:42:07  -2.33  -1.88   -14.752542    4             
iter:   5  21:42:07  -2.58  -1.81   -14.756708    3             
iter:   6  21:42:08  -2.63  -2.02   -14.668929    3             
iter:   7  21:42:08  -4.82  -2.91   -14.671332    3             
iter:   8  21:42:09  -3.84  -2.63   -14.668334    3             
iter:   9  21:42:09  -5.75  -3.94   -14.668369    2             
iter:  10  21:42:10  -6.72  -3.83   -14.668401    2             
iter:  11  21:42:10  -5.94  -3.70   -14.668320    2             
iter:  12  21:42:10  -7.43  -4.76   -14.668316    2             

Converged after 12 iterations.

Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -180085.807364)

Kinetic:        -49.703881
Potential:      +38.794961
External:        +0.000000
XC:              -4.031901
Entropy (-ST):   -0.035554
Local:           +0.290282
--------------------------
Free energy:    -14.686093
Extrapolated:   -14.668316

Fermi level: 7.90222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0    20      6.39577    0.01600
  0    21      9.33345    0.00000
  0    22      9.33345    0.00000
  0    23      9.33349    0.00000

  1    20      6.39047    0.01600
  1    21      8.17469    0.00098
  1    22      9.88773    0.00000
  1    23      9.88773    0.00000


No gap
Stress tensor:
     0.000057     0.000000     0.000000
     0.000000     0.000057     0.000000
     0.000000     0.000000     0.000056
Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         0.266     0.002   0.0% |
 Atomic:                             0.209     0.209   0.8% |
  XC Correction:                     0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:      0.005     0.005   0.0% |
 Communicate:                        0.005     0.005   0.0% |
 Initialize Hamiltonian:             0.000     0.000   0.0% |
 Poisson:                            0.000     0.000   0.0% |
 XC 3D grid:                         0.044     0.044   0.2% |
LCAO initialization:                 6.896     0.166   0.6% |
 LCAO eigensolver:                   1.076     0.002   0.0% |
  Calculate projections:             0.001     0.001   0.0% |
  DenseAtomicCorrection:             0.004     0.004   0.0% |
  Distribute overlap matrix:         0.008     0.008   0.0% |
  Orbital Layouts:                   0.021     0.021   0.1% |
  Potential matrix:                  0.967     0.967   3.6% ||
  Sum over cells:                    0.071     0.071   0.3% |
 LCAO to grid:                       4.963     4.963  18.6% |------|
 Set positions (LCAO WFS):           0.692     0.122   0.5% |
  Basic WFS set positions:           0.007     0.007   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             0.191     0.191   0.7% |
  ST tci:                            0.246     0.246   0.9% |
  mktci:                             0.125     0.125   0.5% |
PWDescriptor:                        0.044     0.044   0.2% |
SCF-cycle:                          15.581     1.875   7.0% |--|
 Davidson:                           9.668     1.910   7.2% |--|
  Apply H:                           1.387     1.322   4.9% |-|
   HMM T:                            0.065     0.065   0.2% |
  Subspace diag:                     1.821     0.033   0.1% |
   calc_h_matrix:                    1.526     0.132   0.5% |
    Apply H:                         1.395     1.329   5.0% |-|
     HMM T:                          0.066     0.066   0.2% |
   diagonalize:                      0.147     0.147   0.6% |
   rotate_psi:                       0.114     0.114   0.4% |
  calc. matrices:                    3.648     0.872   3.3% ||
   Apply H:                          2.775     2.645   9.9% |---|
    HMM T:                           0.131     0.131   0.5% |
  diagonalize:                       0.684     0.684   2.6% ||
  rotate_psi:                        0.218     0.218   0.8% |
 Density:                            1.177     0.001   0.0% |
  Atomic density matrices:           0.069     0.069   0.3% |
  Mix:                               0.135     0.135   0.5% |
  Multipole moments:                 0.005     0.005   0.0% |
  Pseudo density:                    0.967     0.671   2.5% ||
   Symmetrize density:               0.296     0.296   1.1% |
 Hamiltonian:                        2.816     0.022   0.1% |
  Atomic:                            2.196     2.196   8.2% |--|
   XC Correction:                    0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:     0.067     0.067   0.3% |
  Communicate:                       0.074     0.074   0.3% |
  Poisson:                           0.005     0.005   0.0% |
  XC 3D grid:                        0.452     0.452   1.7% ||
 Orthonormalize:                     0.044     0.003   0.0% |
  calc_s_matrix:                     0.009     0.009   0.0% |
  inverse-cholesky:                  0.009     0.009   0.0% |
  projections:                       0.019     0.019   0.1% |
  rotate_psi_s:                      0.005     0.005   0.0% |
Set symmetry:                        0.134     0.134   0.5% |
Stress:                              1.046     0.000   0.0% |
 Stress tensor:                      1.046     1.046   3.9% |-|
Other:                               2.746     2.746  10.3% |---|
-----------------------------------------------------------
Total:                                        26.713 100.0%

Date: Tue Aug 24 21:42:11 2021
