
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-77
Date:   Mon Jul 17 11:05:39 2023
Arch:   x86_64
Pid:    1162147
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: cg
  h: 0.15
  maxiter: 1000
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   CG(niter=4, rtol=3.0e-01) 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: pulay
  Linear mixing parameter: 0.25
  old densities: 3
  Damping of long wavelength oscillations: 1  # (no daming) 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 449.71 MiB
  Calculator: 322.58 MiB
    Density: 118.08 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 25.70 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 136.29 MiB
      Arrays psit_nG: 82.25 MiB
      Eigensolver: 53.98 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 6
Number of atomic orbitals: 12
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  12 bands from LCAO basis set
  4 bands from random numbers

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:06:43   -35.362364                  +0.0000
iter:   2 11:07:15   -33.335825  +0.59  -0.60    -0.0000
iter:   3 11:07:53   -32.593794  +0.79  -0.75    -0.0000
iter:   4 11:08:29   -32.379799  -0.25  -0.96    -0.0000
iter:   5 11:09:09   -31.996271  -0.22  -1.06    -0.0000
iter:   6 11:09:46   -31.983007  -1.40  -1.70    -0.0000
iter:   7 11:10:19   -31.981703  -1.96  -2.13    -0.0000
iter:   8 11:10:55   -31.981926c -2.52  -2.39    -0.0000
iter:   9 11:11:33   -31.981970c -3.47  -2.84    -0.0000
iter:  10 11:12:11   -31.981970c -4.64  -3.19    -0.0000
iter:  11 11:12:47   -31.981971c -4.47  -3.38    -0.0000
iter:  12 11:13:21   -31.981970c -5.37  -3.89    -0.0000
iter:  13 11:13:59   -31.981970c -5.70  -4.08c   -0.0000
iter:  14 11:14:34   -31.981970c -6.84  -4.53c   -0.0000
iter:  15 11:15:11   -31.981970c -7.27  -4.75c   -0.0000
iter:  16 11:15:44   -31.981970c -7.73c -5.10c   -0.0000

Converged after 16 iterations.

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

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.000000)
   1 C  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000,  0.000000)
   3 H  ( 0.000000,  0.000000,  0.000000)
   4 H  ( 0.000000,  0.000000,  0.000000)
   5 H  ( 0.000000,  0.000000,  0.000000)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +32.216597
Potential:      -36.297688
External:        +0.000000
XC:             -27.988904
Entropy (-ST):   +0.000000
Local:           +0.088025
SIC:             +0.000000
--------------------------
Free energy:    -31.981970
Extrapolated:   -31.981970

Spin contamination: 0.000001 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.84665    1.00000    -18.84665    1.00000
    1    -14.26031    1.00000    -14.26031    1.00000
    2    -11.53242    1.00000    -11.53242    1.00000
    3    -10.17965    1.00000    -10.17965    1.00000
    4     -8.54690    1.00000     -8.54690    1.00000
    5     -6.77709    1.00000     -6.77709    1.00000
    6     -1.06044    0.00000     -1.06029    0.00000
    7     -0.13206    0.00000     -0.11475    0.00000
    8      0.39399    0.00000      0.40868    0.00000
    9      0.60039    0.00000      0.59723    0.00000
   10      1.54141    0.00000      1.56139    0.00000
   11      1.67565    0.00000      1.61231    0.00000
   12      1.70537    0.00000      1.72847    0.00000
   13      2.14020    0.00000      1.97431    0.00000
   14      2.34917    0.00000      2.26214    0.00000
   15      3.31614    0.00000      3.31263    0.00000

Fermi level: -3.91869

Gap: 5.717 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [0.00, 0.00, 0.00])
Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  mixer: {name: dummy}

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 949.00 MiB
  Calculator: 255.75 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 95.16 MiB
      Arrays psit_nG: 82.25 MiB
      Eigensolver: 12.85 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 6
Number of atomic orbitals: 12
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:16:08   -31.981970  -8.28c      c   +0.0000
iter:   2 11:16:28   -31.981970  -8.82c      c   -0.0000
iter:   3 11:16:48   -31.981970c -7.20       c   +0.0000
iter:   4 11:17:08   -31.981970c -6.76       c   -0.0000
iter:   5 11:17:30   -31.981970c -9.71c      c   +0.0000

Occupied states converged after 5 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:17:37   -2.120781     2.1e+00
iter:   2  11:17:48   -2.123534     4.8e-01
iter:   3  11:17:59   -2.127729     1.9e+00
iter:   4  11:18:09   -2.131147     1.7e+00
iter:   5  11:18:18   -2.131682     7.3e+00
iter:   6  11:18:28   -2.134979     4.0e+00
iter:   7  11:18:38   -2.135520     7.0e+00
iter:   8  11:18:49   -2.136811     6.9e+00
iter:   9  11:18:59   -2.139490     2.0e+00
iter:  10  11:19:04   -2.139950     2.6e+00
iter:  11  11:19:15   -2.136025     1.5e+01
iter:  12  11:19:24   -2.136657     1.4e+01
iter:  13  11:19:34   -2.136858     1.4e+01
iter:  14  11:19:44   -2.137349     1.3e+01
iter:  15  11:19:53   -2.139813     5.9e+00
iter:  16  11:20:02   -2.140157     4.9e+00
iter:  17  11:20:12   -2.139908     5.5e+00
iter:  18  11:20:23   -2.140637     3.4e+00
iter:  19  11:20:34   -2.140590     3.5e+00
iter:  20  11:20:45   -2.141397     1.1e+00
iter:  21  11:20:55   -2.141354     1.2e+00
iter:  22  11:21:06   -2.141176     1.7e+00
iter:  23  11:21:17   -2.141231     1.6e+00
iter:  24  11:21:27   -2.141589     6.2e-01
iter:  25  11:21:37   -2.129463     3.6e+01
iter:  26  11:21:49   -2.134943     2.0e+01
iter:  27  11:21:58   -2.141571     9.0e-01
iter:  28  11:22:09   -2.140946     2.7e+00
iter:  29  11:22:18   -2.141392     1.4e+00
iter:  30  11:22:28   -2.131541     3.0e+01
iter:  31  11:22:35   -2.139818     5.9e+00
iter:  32  11:22:45   -2.141848     1.3e-01
iter:  33  11:22:55   -2.141844     1.6e-01
iter:  34  11:23:05   -2.141612     8.8e-01
iter:  35  11:23:15   -2.126610     4.4e+01
iter:  36  11:23:25   -2.141311     1.7e+00
iter:  37  11:23:34   -2.141902     1.6e-02
iter:  38  11:23:41   -2.141910     2.8e-03
iter:  39  11:23:49   -2.141632     7.8e-01
iter:  40  11:23:57   -2.141862     1.2e-01
iter:  41  11:24:06   -2.141163     2.0e+00
iter:  42  11:24:15   -2.141736     3.7e-01
iter:  43  11:24:25   -2.141646     5.7e-01
iter:  44  11:24:36   -2.141831     4.7e-02
iter:  45  11:24:46   -2.140439     4.0e+00
iter:  46  11:24:56   -2.141572     7.9e-01
iter:  47  11:25:05   -2.141470     1.1e+00
iter:  48  11:25:16   -2.141162     2.0e+00
iter:  49  11:25:26   -2.141852     9.0e-02
iter:  50  11:25:35   -2.141889     2.9e-03
iter:  51  11:25:45   -2.141859     9.9e-02
iter:  52  11:25:56   -2.136434     1.5e+01
iter:  53  11:26:07   -2.141763     3.7e-01
iter:  54  11:26:17   -2.141892     1.0e-03
iter:  55  11:26:27   -2.141758     3.7e-01
iter:  56  11:26:36   -2.141693     5.4e-01
iter:  57  11:26:46   -2.140633     3.5e+00
iter:  58  11:26:56   -2.141860     4.9e-02
iter:  59  11:27:05   -2.141874     2.5e-02
iter:  60  11:27:14   -2.141882     4.2e-04

LUMO converged after 60 iterations

Converged after 5 iterations.

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

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.000000)
   1 C  ( 0.000000,  0.000000,  0.000000)
   2 H  ( 0.000000,  0.000000,  0.000000)
   3 H  ( 0.000000,  0.000000,  0.000000)
   4 H  ( 0.000000,  0.000000,  0.000000)
   5 H  ( 0.000000,  0.000000,  0.000000)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +32.216423
Potential:      -36.297661
External:        +0.000000
XC:             -27.988883
Entropy (-ST):   +0.000000
Local:           +0.088150
SIC:             +0.000000
--------------------------
Free energy:    -31.981970
Extrapolated:   -31.981970

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.84666    1.00000    -18.84666    1.00000
    1    -14.26034    1.00000    -14.26034    1.00000
    2    -11.53243    1.00000    -11.53243    1.00000
    3    -10.17967    1.00000    -10.17967    1.00000
    4     -8.54691    1.00000     -8.54691    1.00000
    5     -6.77711    1.00000     -6.77711    1.00000
    6     -1.07088    0.00000     -1.07087    0.00000
    7     -0.32672    0.00000     -0.32657    0.00000
    8      0.11953    0.00000      0.11969    0.00000
    9      0.16370    0.00000      0.16301    0.00000
   10      0.35831    0.00000      0.36114    0.00000
   11      0.58296    0.00000      0.58445    0.00000
   12      0.63420    0.00000      0.63329    0.00000
   13      0.71748    0.00000      0.71586    0.00000
   14      0.77057    0.00000      0.76602    0.00000
   15      0.79710    0.00000      0.79618    0.00000

Fermi level: -3.92399

Gap: 5.706 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.402     0.402   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.703     0.025   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.019     0.019   0.0% |
 Communicate:                                0.280     0.280   0.0% |
 Hartree integrate/restrict:                 0.456     0.456   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    2.484     0.145   0.0% |
  Communicate from 1D:                       0.369     0.369   0.0% |
  Communicate from 2D:                       0.290     0.290   0.0% |
  Communicate to 1D:                         0.389     0.389   0.0% |
  Communicate to 2D:                         0.426     0.426   0.0% |
  FFT 1D:                                    0.360     0.360   0.0% |
  FFT 2D:                                    0.505     0.505   0.0% |
 XC 3D grid:                                 8.369     8.369   0.6% |
 vbar:                                       0.069     0.069   0.0% |
LCAO initialization:                         0.594     0.359   0.0% |
 LCAO eigensolver:                           0.102     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.034     0.034   0.0% |
  Orbital Layouts:                           0.048     0.048   0.0% |
  Potential matrix:                          0.020     0.020   0.0% |
 LCAO to grid:                               0.074     0.074   0.0% |
 Set positions (LCAO WFS):                   0.059     0.037   0.0% |
  Basic WFS set positions:                   0.020     0.020   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.001     0.001   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1280.318     2.212   0.2% |
 Apply hamiltonian:                          3.202     3.202   0.2% |
 CG:                                       492.691   266.707  20.4% |-------|
  Apply hamiltonian:                        37.465    37.465   2.9% ||
  CG: orthonormalize:                      157.285   150.162  11.5% |----|
   CG: overlap:                              7.120     7.120   0.5% |
   CG: overlap2:                             0.003     0.003   0.0% |
  Subspace diag:                            31.234     0.002   0.0% |
   calc_h_matrix:                           27.883     1.276   0.1% |
    Apply hamiltonian:                      26.608    26.608   2.0% ||
   diagonalize:                              0.823     0.823   0.1% |
   rotate_psi:                               2.524     2.524   0.2% |
 Density:                                    9.047     0.001   0.0% |
  Atomic density matrices:                   0.313     0.313   0.0% |
  Mix:                                       7.732     7.732   0.6% |
  Multipole moments:                         0.247     0.247   0.0% |
  Pseudo density:                            0.755     0.755   0.1% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 681.405    20.464   1.6% ||
  Apply hamiltonian:                         8.681     8.681   0.7% |
  Density:                                   1.904     0.000   0.0% |
   Atomic density matrices:                  0.103     0.103   0.0% |
   Mix:                                      1.465     1.465   0.1% |
   Multipole moments:                        0.065     0.065   0.0% |
   Pseudo density:                           0.271     0.271   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    528.644   528.644  40.4% |---------------|
  Hamiltonian:                              31.107     0.045   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.708     0.708   0.1% |
   Hartree integrate/restrict:               1.007     1.007   0.1% |
   New Kinetic Energy:                       3.449     3.449   0.3% |
   Poisson:                                  5.419     0.253   0.0% |
    Communicate from 1D:                     1.010     1.010   0.1% |
    Communicate from 2D:                     0.723     0.723   0.1% |
    Communicate to 1D:                       0.788     0.788   0.1% |
    Communicate to 2D:                       0.977     0.977   0.1% |
    FFT 1D:                                  0.632     0.632   0.0% |
    FFT 2D:                                  1.036     1.036   0.1% |
   XC 3D grid:                              20.374    20.374   1.6% ||
   vbar:                                     0.102     0.102   0.0% |
  LUMO gradient:                            78.192    17.699   1.4% ||
   Apply hamiltonian:                       60.494    60.494   4.6% |-|
  Orthonormalize:                           12.412     0.033   0.0% |
   Orthonormalize:                           0.210     0.000   0.0% |
    calc_s_matrix:                           0.046     0.046   0.0% |
    inverse-cholesky:                        0.096     0.096   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.066     0.066   0.0% |
   calc_s_matrix:                            2.790     2.790   0.2% |
   inverse-cholesky:                         3.447     3.447   0.3% |
   projections:                              0.127     0.127   0.0% |
   rotate_psi_s:                             5.805     5.805   0.4% |
 Hamiltonian:                               91.579     0.158   0.0% |
  Atomic:                                    0.004     0.004   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.009     0.009   0.0% |
  Communicate:                               2.249     2.249   0.2% |
  Hartree integrate/restrict:                3.482     3.482   0.3% |
  New Kinetic Energy:                        0.566     0.566   0.0% |
  Poisson:                                  17.212     0.740   0.1% |
   Communicate from 1D:                      2.769     2.769   0.2% |
   Communicate from 2D:                      2.461     2.461   0.2% |
   Communicate to 1D:                        2.610     2.610   0.2% |
   Communicate to 2D:                        3.156     3.156   0.2% |
   FFT 1D:                                   2.295     2.295   0.2% |
   FFT 2D:                                   3.180     3.180   0.2% |
  XC 3D grid:                               67.576    67.576   5.2% |-|
  vbar:                                      0.324     0.324   0.0% |
 Orthonormalize:                             0.181     0.000   0.0% |
  calc_s_matrix:                             0.033     0.033   0.0% |
  inverse-cholesky:                          0.045     0.045   0.0% |
  projections:                               0.001     0.001   0.0% |
  rotate_psi_s:                              0.101     0.101   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.613    15.613   1.2% |
-------------------------------------------------------------------
Total:                                              1308.632 100.0%

Memory usage: 1.94 GiB
Date: Mon Jul 17 11:27:27 2023
