
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-36
Date:   Sun Oct 22 16:20:32 2023
Arch:   x86_64
Pid:    929653
CWD:    /users/home/aes38/Rydberg/new/sizetests/cells
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: True,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  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
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  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
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

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
   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
 

Densities:
  Coarse grid: 148*160*164 grid
  Fine grid: 296*320*328 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 296*320*328 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: 193.19 MiB
  Calculator: 43.04 MiB
    Density: 15.62 MiB
      Arrays: 15.54 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.56 MiB
      Arrays: 11.55 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.86 MiB
      Arrays psit_nG: 13.71 MiB
      Eigensolver: 2.14 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 C     11.000000   11.923542   12.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     11.000000   11.923542   11.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     11.000000   12.847084   13.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     11.000000   11.000000   13.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     11.000000   12.847084   11.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     11.000000   11.000000   11.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    22.000000    0.000000    0.000000   148     0.1486
  2. axis:    no     0.000000   23.847084    0.000000   160     0.1490
  3. axis:    no     0.000000    0.000000   24.456465   164     0.1491

  Lengths:  22.000000  23.847084  24.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1489

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 16:20:38   -31.282128  +0.63  -1.37    +0.0000
iter:   2 16:20:39   -31.949229  -0.35  -1.32    +0.0000
iter:   3 16:20:40   -31.973558  -0.75  -2.51    +0.0000
iter:   4 16:20:42   -31.973653  +0.20  -2.40    +0.0000
iter:   5 16:20:43   -31.965590  +0.62  -2.82    -0.0000
iter:   6 16:20:44   -31.983960  -1.67  -3.15    -0.0000
iter:   7 16:20:45   -31.984122  -2.87  -3.99    +0.0000
iter:   8 16:20:46   -31.984064c -1.50  -3.70    -0.0000
iter:   9 16:20:47   -31.983783c -1.00  -3.81    +0.0000
iter:  10 16:20:49   -31.984197c -2.80  -4.09c   +0.0000
iter:  11 16:20:50   -31.984204c -3.84  -4.91c   -0.0000
iter:  12 16:20:51   -31.984205c -3.81  -4.69c   +0.0000
iter:  13 16:20:52   -31.984203c -3.11  -4.85c   +0.0000
iter:  14 16:20:53   -31.984206c -4.86  -5.32c   -0.0000
iter:  15 16:20:55   -31.984206c -6.36  -5.73c   +0.0000
iter:  16 16:20:56   -31.984206c -5.51  -5.63c   +0.0000
iter:  17 16:20:57   -31.984206c -5.11  -5.67c   +0.0000
iter:  18 16:20:58   -31.984206c -6.24  -6.05c   +0.0000
iter:  19 16:20:59   -31.984206c -7.55c -6.42c   +0.0000

Occupied states converged after 20 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:21:00   -1.771655     7.8e+00
iter:   2  16:21:00   -1.893177     6.0e+00
iter:   3  16:21:00   -1.970446     1.0e+01
iter:   4  16:21:01   -2.025790     1.7e+01
iter:   5  16:21:01   -1.933894     3.5e+02
iter:   6  16:21:02   -2.078406     2.9e+01
iter:   7  16:21:02   -2.055412     1.6e+02
iter:   8  16:21:03   -2.028644     2.1e+02
iter:   9  16:21:03   -2.086664     1.1e+02
iter:  10  16:21:04   -2.070083     1.7e+02
iter:  11  16:21:04   -2.003185     3.5e+02
iter:  12  16:21:04   -2.103472     7.8e+01
iter:  13  16:21:05   -1.992162     3.9e+02
iter:  14  16:21:05   -2.025394     2.9e+02
iter:  15  16:21:06   -1.721012     1.1e+03
iter:  16  16:21:06   -1.802151     9.0e+02
iter:  17  16:21:06   -1.047015     3.1e+03
iter:  18  16:21:07   -0.980221     3.3e+03
iter:  19  16:21:07   -1.724435     1.2e+03
iter:  20  16:21:08   -1.883982     7.2e+02
iter:  21  16:21:08   -1.825635     9.2e+02
iter:  22  16:21:08   -1.940812     5.8e+02
iter:  23  16:21:09   -2.008619     3.8e+02
iter:  24  16:21:09   -1.947431     5.4e+02
iter:  25  16:21:10   -2.096983     1.2e+02
iter:  26  16:21:10   -2.120519     5.6e+01
iter:  27  16:21:10   -2.017799     3.4e+02
iter:  28  16:21:11   -2.129508     2.8e+01
iter:  29  16:21:11   -2.014627     3.5e+02
iter:  30  16:21:12   -2.136052     1.1e+01
iter:  31  16:21:12   -2.023506     3.3e+02
iter:  32  16:21:12   -2.138083     5.7e+00
iter:  33  16:21:13   -2.000334     4.0e+02
iter:  34  16:21:13   -1.585284     1.6e+03
iter:  35  16:21:14   -2.132703     1.9e+01
iter:  36  16:21:14   -2.126063     3.9e+01
iter:  37  16:21:14   -2.129284     3.1e+01
iter:  38  16:21:15   -1.747169     1.1e+03
iter:  39  16:21:15   -2.110080     8.1e+01
iter:  40  16:21:15   -2.139602     1.9e+00
iter:  41  16:21:16   -2.138310     5.1e+00
iter:  42  16:21:16   -2.071685     1.9e+02
iter:  43  16:21:17   -2.126730     3.6e+01
iter:  44  16:21:17   -2.137334     7.3e+00
iter:  45  16:21:17   -2.137607     6.5e+00
iter:  46  16:21:18   -2.081146     1.6e+02
iter:  47  16:21:18   -2.135763     1.0e+01
iter:  48  16:21:19   -2.137844     5.3e+00
iter:  49  16:21:19   -2.117051     5.7e+01
iter:  50  16:21:19   -2.133767     1.6e+01
iter:  51  16:21:20   -2.136970     8.4e+00
iter:  52  16:21:20   -2.109139     8.7e+01
iter:  53  16:21:21   -2.138427     4.0e+00
iter:  54  16:21:21   -2.137723     6.9e+00
iter:  55  16:21:21   -2.133792     1.9e+01
iter:  56  16:21:22   -2.139563     2.0e+00
iter:  57  16:21:22   -2.140013     8.9e-01
iter:  58  16:21:23   -2.134774     1.6e+01
iter:  59  16:21:23   -2.138626     5.0e+00
iter:  60  16:21:23   -2.139799     1.7e+00
iter:  61  16:21:24   -2.140010     1.2e+00
iter:  62  16:21:24   -2.139412     3.0e+00
iter:  63  16:21:25   -2.140335     3.1e-01
iter:  64  16:21:25   -2.140421     1.6e-01
iter:  65  16:21:25   -2.140266     5.8e-01
iter:  66  16:21:26   -2.130993     2.8e+01
iter:  67  16:21:26   -2.139359     3.1e+00
iter:  68  16:21:27   -2.140414     8.4e-02
iter:  69  16:21:27   -2.139464     2.6e+00
iter:  70  16:21:27   -2.139299     2.9e+00
iter:  71  16:21:28   -2.121180     5.6e+01
iter:  72  16:21:28   -2.139948     5.9e-01
iter:  73  16:21:29   -2.140222     1.2e-01
iter:  74  16:21:29   -2.140051     9.3e-01
iter:  75  16:21:29   -2.135869     1.3e+01
iter:  76  16:21:30   -2.134775     1.5e+01
iter:  77  16:21:30   -2.139929     5.7e-01
iter:  78  16:21:30   -2.140205     1.1e-01
iter:  79  16:21:31   -2.139625     2.1e+00
iter:  80  16:21:31   -2.140019     7.9e-01
iter:  81  16:21:32   -2.125944     4.3e+01
iter:  82  16:21:32   -2.139925     8.4e-01
iter:  83  16:21:32   -2.140244     2.5e-02
iter:  84  16:21:33   -2.139978     9.2e-01
iter:  85  16:21:33   -2.139899     1.1e+00
iter:  86  16:21:34   -2.128157     3.6e+01
iter:  87  16:21:34   -2.139907     8.3e-01
iter:  88  16:21:34   -2.140212     6.0e-02
iter:  89  16:21:35   -2.140145     3.3e-01
iter:  90  16:21:35   -2.139888     1.1e+00
iter:  91  16:21:36   -2.140223     7.4e-02
iter:  92  16:21:36   -2.140262     5.9e-03
iter:  93  16:21:36   -2.140097     4.8e-01
iter:  94  16:21:37   -2.138631     4.6e+00
iter:  95  16:21:37   -2.140207     1.8e-01
iter:  96  16:21:38   -2.140269     2.5e-02
iter:  97  16:21:38   -2.140195     2.5e-01
iter:  98  16:21:38   -2.140243     1.2e-01
iter:  99  16:21:39   -2.140254     6.9e-02
iter: 100  16:21:39   -2.140280     1.5e-03
iter: 101  16:21:40   -2.140281     5.9e-03
iter: 102  16:21:40   -2.140262     6.3e-02
iter: 103  16:21:40   -2.140279     1.1e-02
iter: 104  16:21:41   -2.140280     1.1e-02
iter: 105  16:21:41   -2.140285     6.4e-04
iter: 106  16:21:41   -2.140243     1.2e-01
iter: 107  16:21:42   -2.140284     4.7e-03
iter: 108  16:21:42   -2.140285     3.0e-03
iter: 109  16:21:43   -2.140284     5.4e-03
iter: 110  16:21:43   -2.140276     2.8e-02
iter: 111  16:21:43   -2.140282     1.0e-02
iter: 112  16:21:44   -2.140284     2.9e-03
iter: 113  16:21:44   -2.140282     1.1e-02
iter: 114  16:21:45   -2.140283     5.5e-03
iter: 115  16:21:45   -2.140236     1.4e-01
iter: 116  16:21:45   -2.140285     3.3e-03
iter: 117  16:21:46   -2.140286     7.3e-04
iter: 118  16:21:46   -2.140286     1.1e-03
iter: 119  16:21:47   -2.140281     1.5e-02
iter: 120  16:21:47   -2.140285     3.1e-03
iter: 121  16:21:47   -2.140286     3.6e-04

Unoccupied orbitals converged after 121 iterations

Converged after 19 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:        +32.210481
Potential:      -36.290892
External:        +0.000000
XC:             -27.988329
Entropy (-ST):   +0.000000
Local:           +0.084534
SIC:             +0.000000
--------------------------
Free energy:    -31.984206
Extrapolated:   -31.984206

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.84659    1.00000    -18.84659    1.00000
    1    -14.26020    1.00000    -14.26020    1.00000
    2    -11.53223    1.00000    -11.53223    1.00000
    3    -10.17945    1.00000    -10.17945    1.00000
    4     -8.54668    1.00000     -8.54668    1.00000
    5     -6.77688    1.00000     -6.77688    1.00000
    6     -1.07081    0.00000     -1.07081    0.00000
    7     -0.32993    0.00000     -0.32993    0.00000
    8      0.10498    0.00000      0.10498    0.00000
    9      0.14485    0.00000      0.14485    0.00000
   10      0.30545    0.00000      0.30545    0.00000
   11      0.45226    0.00000      0.45226    0.00000
   12      0.53786    0.00000      0.53786    0.00000
   13      0.63171    0.00000      0.63171    0.00000
   14      0.64881    0.00000      0.64881    0.00000
   15      0.64942    0.00000      0.64942    0.00000

Fermi level: -6.93393

Gap: 1.770 eV
Transition (v -> c):
  (s=1, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=5, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          0.672     0.001   0.0% |
 Atomic:                              0.000     0.000   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.001     0.001   0.0% |
 Communicate:                         0.056     0.056   0.1% |
 Hartree integrate/restrict:          0.016     0.016   0.0% |
 Initialize Hamiltonian:              0.003     0.003   0.0% |
 Poisson:                             0.207     0.006   0.0% |
  Communicate from 1D:                0.045     0.045   0.1% |
  Communicate from 2D:                0.037     0.037   0.0% |
  Communicate to 1D:                  0.029     0.029   0.0% |
  Communicate to 2D:                  0.042     0.042   0.1% |
  FFT 1D:                             0.018     0.018   0.0% |
  FFT 2D:                             0.032     0.032   0.0% |
 XC 3D grid:                          0.385     0.385   0.5% |
 vbar:                                0.003     0.003   0.0% |
LCAO initialization:                  0.535     0.345   0.4% |
 LCAO eigensolver:                    0.176     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.169     0.169   0.2% |
  Orbital Layouts:                    0.006     0.006   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
 LCAO to grid:                        0.006     0.006   0.0% |
 Set positions (LCAO WFS):            0.008     0.004   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.002     0.002   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                           72.197     0.102   0.1% |
 Apply hamiltonian:                   0.083     0.083   0.1% |
 Density:                             0.040     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                0.034     0.034   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.004     0.004   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:           71.164     4.035   5.1% |-|
  Apply hamiltonian:                  1.005     1.005   1.3% ||
  Density:                            0.725     0.000   0.0% |
   Atomic density matrices:           0.042     0.042   0.1% |
   Mix:                               0.582     0.582   0.7% |
   Multipole moments:                 0.013     0.013   0.0% |
   Pseudo density:                    0.088     0.088   0.1% |
    Symmetrize density:               0.000     0.000   0.0% |
  Get Search Direction:              39.109    39.109  49.6% |-------------------|
  Gradient unoccupied orbitals:      13.397     6.053   7.7% |--|
   Apply hamiltonian:                 4.119     4.119   5.2% |-|
   Orthonormalize:                    3.225     0.050   0.1% |
    calc_s_matrix:                    0.499     0.499   0.6% |
    inverse-cholesky:                 0.376     0.376   0.5% |
    projections:                      0.034     0.034   0.0% |
    rotate_psi_s:                     2.265     2.265   2.9% ||
  Hamiltonian:                       12.315     0.030   0.0% |
   Atomic:                            0.005     0.005   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.008     0.008   0.0% |
   Communicate:                       0.720     0.720   0.9% |
   Hartree integrate/restrict:        0.472     0.472   0.6% |
   New Kinetic Energy:                0.364     0.364   0.5% |
   Poisson:                           2.560     0.111   0.1% |
    Communicate from 1D:              0.486     0.486   0.6% |
    Communicate from 2D:              0.451     0.451   0.6% |
    Communicate to 1D:                0.444     0.444   0.6% |
    Communicate to 2D:                0.487     0.487   0.6% |
    FFT 1D:                           0.215     0.215   0.3% |
    FFT 2D:                           0.366     0.366   0.5% |
   XC 3D grid:                        8.103     8.103  10.3% |---|
   vbar:                              0.052     0.052   0.1% |
  Orthonormalize:                     0.575     0.008   0.0% |
   Orthonormalize:                    0.031     0.000   0.0% |
    calc_s_matrix:                    0.004     0.004   0.0% |
    inverse-cholesky:                 0.009     0.009   0.0% |
    projections:                      0.000     0.000   0.0% |
    rotate_psi_s:                     0.018     0.018   0.0% |
   calc_s_matrix:                     0.086     0.086   0.1% |
   inverse-cholesky:                  0.094     0.094   0.1% |
   projections:                       0.005     0.005   0.0% |
   rotate_psi_s:                      0.352     0.352   0.4% |
  projections:                        0.003     0.003   0.0% |
 Hamiltonian:                         0.611     0.002   0.0% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.000     0.000   0.0% |
  Communicate:                        0.035     0.035   0.0% |
  Hartree integrate/restrict:         0.024     0.024   0.0% |
  New Kinetic Energy:                 0.018     0.018   0.0% |
  Poisson:                            0.125     0.006   0.0% |
   Communicate from 1D:               0.024     0.024   0.0% |
   Communicate from 2D:               0.021     0.021   0.0% |
   Communicate to 1D:                 0.021     0.021   0.0% |
   Communicate to 2D:                 0.024     0.024   0.0% |
   FFT 1D:                            0.011     0.011   0.0% |
   FFT 2D:                            0.019     0.019   0.0% |
  XC 3D grid:                         0.403     0.403   0.5% |
  vbar:                               0.003     0.003   0.0% |
 Subspace diag:                       0.196     0.000   0.0% |
  calc_h_matrix:                      0.173     0.008   0.0% |
   Apply hamiltonian:                 0.165     0.165   0.2% |
  diagonalize:                        0.004     0.004   0.0% |
  rotate_psi:                         0.019     0.019   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                5.405     5.405   6.9% |--|
------------------------------------------------------------
Total:                                         78.809 100.0%

Memory usage: 561.25 MiB
Date: Sun Oct 22 16:21:51 2023
