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

User:   aes38@compute-29
Date:   Sun Oct 22 17:00:56 2023
Arch:   x86_64
Pid:    66893
CWD:    /users/home/aes38/Rydberg/new/sizetests/gridsp/secondext
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

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading 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: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.1
  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

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: 200*220*224 grid
  Fine grid: 400*440*448 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 400*440*448 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: 268.36 MiB
  Calculator: 110.92 MiB
    Density: 40.16 MiB
      Arrays: 39.88 MiB
      Localized functions: 0.27 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 29.66 MiB
      Arrays: 29.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.11 MiB
      Arrays psit_nG: 35.53 MiB
      Eigensolver: 5.55 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 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

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                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: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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.)

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
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 489.10 MiB
  Calculator: 110.92 MiB
    Density: 40.16 MiB
      Arrays: 39.88 MiB
      Localized functions: 0.27 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 29.66 MiB
      Arrays: 29.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.11 MiB
      Arrays psit_nG: 35.53 MiB
      Eigensolver: 5.55 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 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: 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   200     0.1000
  2. axis:    no     0.000000   21.847084    0.000000   220     0.0993
  3. axis:    no     0.000000    0.000000   22.456465   224     0.1003

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.0999

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 17:01:34   -24.385845  +0.27  -4.41c   -2.0000           6
iter:   2 17:01:49   -24.812062  +0.82  -5.12c   -2.0000           7
iter:   3 17:02:03   -24.593254  +1.35  -4.84c   -2.0000           5
iter:   4 17:02:16   -24.916754  -0.73  -3.97    -2.0000           6
iter:   5 17:02:25   -24.924663  -1.41  -4.76c   -2.0000           4
iter:   6 17:02:35   -24.943252  -0.12  -4.16c   -2.0000           4
iter:   7 17:02:45   -24.863407  +1.67  -4.65c   -2.0000           5
iter:   8 17:02:59   -24.961377  +0.16  -3.93    -2.0000           6
iter:   9 17:03:08   -24.967103  +0.41  -4.53c   -2.0000           4
iter:  10 17:03:19   -24.967477  +0.57  -4.90c   -2.0000           5
iter:  11 17:03:28   -24.963815c +0.80  -4.65c   -2.0000           4
iter:  12 17:03:37   -24.975743  -0.35  -4.68c   -2.0000           4
iter:  13 17:03:45   -24.976313  -0.55  -4.78c   -2.0000           3
iter:  14 17:03:53   -24.976550c -0.47  -4.51c   -2.0000           3
iter:  15 17:04:06   -24.966576  +0.77  -4.84c   -2.0000           5
iter:  16 17:04:15   -24.976215  -0.11  -4.63c   -2.0000           3
iter:  17 17:04:22   -24.977630  -0.86  -4.30c   -2.0000           3
iter:  18 17:04:32   -24.976930c -0.20  -5.55c   -2.0000           4
iter:  19 17:04:41   -24.976469c +0.02  -4.75c   -2.0000           4
iter:  20 17:04:52   -24.959526  +0.99  -4.73c   -2.0000           5
iter:  21 17:05:04   -24.978608  -1.57  -4.62c   -2.0000           5
iter:  22 17:05:08   -24.978699  -2.65  -4.08c   -2.0000           1
iter:  23 17:05:16   -24.978567c -0.97  -5.65c   -2.0000           3
iter:  24 17:05:23   -24.976371c +0.12  -4.42c   -2.0000           3
iter:  25 17:05:32   -24.978770c -1.39  -4.88c   -2.0000           4
iter:  26 17:05:37   -24.978861c -3.12  -4.21c   -2.0000           1
iter:  27 17:05:44   -24.978792c -1.36  -4.89c   -2.0000           3
iter:  28 17:05:51   -24.978742c -1.10  -4.79c   -2.0000           3
iter:  29 17:06:00   -24.978405c -0.58  -4.44c   -2.0000           4
iter:  30 17:06:07   -24.978923c -2.22  -4.94c   -2.0000           3
iter:  31 17:06:11   -24.978935c -2.43  -4.34c   -2.0000           1
iter:  32 17:06:14   -24.978909c -1.65  -3.90    -2.0000           1
iter:  33 17:06:23   -24.978788c -1.06  -4.98c   -2.0000           4
iter:  34 17:06:27   -24.978952c -2.58  -4.45c   -2.0000           1
iter:  35 17:06:30   -24.978958c -3.46  -4.50c   -2.0000           1
iter:  36 17:06:34   -24.978948c -2.12  -3.98    -2.0000           1
iter:  37 17:06:38   -24.978947c -1.99  -4.09c   -2.0000           1
iter:  38 17:06:45   -24.978923c -1.62  -4.86c   -2.0000           3
iter:  39 17:06:48   -24.978968c -3.95  -4.36c   -2.0000           1
iter:  40 17:06:52   -24.978968c -3.35  -4.77c   -2.0000           1
iter:  41 17:06:55   -24.978967c -2.84  -4.59c   -2.0000           1
iter:  42 17:06:59   -24.978953c -2.02  -4.42c   -2.0000           1
iter:  43 17:07:02   -24.978971c -4.42  -4.69c   -2.0000           1
iter:  44 17:07:06   -24.978971c -4.24  -5.09c   -2.0000           1
iter:  45 17:07:09   -24.978970c -3.11  -4.67c   -2.0000           1
iter:  46 17:07:16   -24.978969c -2.96  -4.80c   -2.0000           3
iter:  47 17:07:20   -24.978971c -4.24  -5.38c   -2.0000           1
iter:  48 17:07:23   -24.978971c -4.68  -5.35c   -2.0000           1
iter:  49 17:07:27   -24.978971c -3.99  -5.08c   -2.0000           1
iter:  50 17:07:30   -24.978971c -4.12  -5.00c   -2.0000           1
iter:  51 17:07:38   -24.978969c -2.89  -4.67c   -2.0000           3
iter:  52 17:07:41   -24.978971c -5.06  -5.30c   -2.0000           1
iter:  53 17:07:45   -24.978971c -6.02  -5.85c   -2.0000           1
iter:  54 17:07:49   -24.978971c -5.24  -5.51c   -2.0000           1
iter:  55 17:07:52   -24.978971c -3.97  -5.53c   -2.0000           1
iter:  56 17:07:56   -24.978971c -5.48  -6.09c   -2.0000           1
iter:  57 17:08:00   -24.978971c -7.81c -6.22c   -2.0000           1

Occupied states converged after 163 e/g evaluations
Unoccupied states are not converged.

Converged after 57 iterations.

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

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187312)
   1 C  ( 0.000000,  0.000000, -0.187312)
   2 H  ( 0.000000,  0.000000,  0.004142)
   3 H  ( 0.000000,  0.000000,  0.004142)
   4 H  ( 0.000000,  0.000000,  0.004142)
   5 H  ( 0.000000,  0.000000,  0.004142)

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

Kinetic:        +33.855222
Potential:      -34.919438
External:        +0.000000
XC:             -23.966890
Entropy (-ST):   +0.000000
Local:           +0.052135
SIC:             +0.000000
--------------------------
Free energy:    -24.978971
Extrapolated:   -24.978971

Spin contamination: 0.026208 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47361    1.00000    -23.37136    1.00000
    1    -17.14255    1.00000    -17.69038    1.00000
    2    -14.66352    1.00000    -14.93766    1.00000
    3    -13.58521    1.00000    -13.94738    1.00000
    4    -11.42066    1.00000    -11.61872    1.00000
    5     -9.53508    0.00000    -11.55565    1.00000
    6     -3.39129    0.00000     -4.84476    0.00000
    7     -0.89973    0.00000     -1.97001    1.00000
    8     -0.27784    0.00000     -1.24426    0.00000
    9     -0.18583    0.00000     -1.03522    0.00000
   10      0.27083    0.00000     -0.54213    0.00000
   11      0.44021    0.00000     -0.01489    0.00000
   12      0.62039    0.00000      0.14699    0.00000
   13      0.66908    0.00000      0.20251    0.00000
   14      0.67808    0.00000      0.35659    0.00000
   15      0.74008    0.00000      0.38407    0.00000

Fermi level: inf

Writing to triplet.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.100     0.100   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.587     0.004   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:                                0.043     0.043   0.0% |
 Hartree integrate/restrict:                 0.060     0.060   0.0% |
 Poisson:                                    0.328     0.016   0.0% |
  Communicate from 1D:                       0.071     0.071   0.0% |
  Communicate from 2D:                       0.046     0.046   0.0% |
  Communicate to 1D:                         0.066     0.066   0.0% |
  Communicate to 2D:                         0.067     0.067   0.0% |
  FFT 1D:                                    0.024     0.024   0.0% |
  FFT 2D:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 1.143     1.143   0.3% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 415.810     0.690   0.2% |
 Apply hamiltonian:                          0.140     0.140   0.0% |
 Density:                                    0.088     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.073     0.073   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.012     0.012   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 413.324    14.821   3.4% ||
  Get Search Direction:                     66.127    66.127  15.3% |-----|
  Inner loop:                              328.495    19.887   4.6% |-|
   Energy and gradients:                    33.776     2.648   0.6% |
    Unitary gradients:                       3.981     3.981   0.9% |
    e/g grid calculations:                  27.147     2.573   0.6% |
     Apply hamiltonian:                     24.574    24.574   5.7% |-|
   Unitary matrix:                           0.086     0.086   0.0% |
   Update Kohn-Sham energy:                274.745     0.007   0.0% |
    Density:                                15.375     0.004   0.0% |
     Atomic density matrices:                1.041     1.041   0.2% |
     Mix:                                   12.058    12.058   2.8% ||
     Multipole moments:                      0.192     0.192   0.0% |
     Pseudo density:                         2.080     2.076   0.5% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           259.363     0.642   0.1% |
     Atomic:                                 0.041     0.041   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.061     0.061   0.0% |
     Communicate:                            6.411     6.411   1.5% ||
     Hartree integrate/restrict:             9.581     9.581   2.2% ||
     New Kinetic Energy:                     9.238     9.238   2.1% ||
     Poisson:                               50.278     2.568   0.6% |
      Communicate from 1D:                  11.381    11.381   2.6% ||
      Communicate from 2D:                   7.991     7.991   1.8% ||
      Communicate to 1D:                     7.657     7.657   1.8% ||
      Communicate to 2D:                    10.588    10.588   2.4% ||
      FFT 1D:                                3.880     3.880   0.9% |
      FFT 2D:                                6.213     6.213   1.4% ||
     XC 3D grid:                           181.739   181.739  42.0% |----------------|
     vbar:                                   1.372     1.372   0.3% |
  Orthonormalize:                            3.881     0.023   0.0% |
   calc_s_matrix:                            0.556     0.556   0.1% |
   inverse-cholesky:                         0.344     0.344   0.1% |
   projections:                              0.014     0.014   0.0% |
   rotate_psi_s:                             2.943     2.943   0.7% |
 Hamiltonian:                                1.496     0.004   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:                               0.038     0.038   0.0% |
  Hartree integrate/restrict:                0.057     0.057   0.0% |
  New Kinetic Energy:                        0.050     0.050   0.0% |
  Poisson:                                   0.283     0.014   0.0% |
   Communicate from 1D:                      0.063     0.063   0.0% |
   Communicate from 2D:                      0.039     0.039   0.0% |
   Communicate to 1D:                        0.045     0.045   0.0% |
   Communicate to 2D:                        0.058     0.058   0.0% |
   FFT 1D:                                   0.026     0.026   0.0% |
   FFT 2D:                                   0.038     0.038   0.0% |
  XC 3D grid:                                1.055     1.055   0.2% |
  vbar:                                      0.009     0.009   0.0% |
 Orthonormalize:                             0.072     0.000   0.0% |
  Orthonormalize:                            0.072     0.000   0.0% |
   calc_s_matrix:                            0.010     0.010   0.0% |
   inverse-cholesky:                         0.011     0.011   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.051     0.051   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.671    15.671   3.6% ||
-------------------------------------------------------------------
Total:                                               433.168 100.0%

Memory usage: 1.27 GiB
Date: Sun Oct 22 17:08:10 2023
