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

User:   aes38@compute-54
Date:   Sun Oct 22 21:11:22 2023
Arch:   x86_64
Pid:    2237464
CWD:    /users/home/aes38/Rydberg/new/sizetests/ion/down
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: 0.15
  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

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: 132*144*148 grid
  Fine grid: 264*288*296 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 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: 184.28 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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

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: 270.52 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 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         iter
                         energy  eigst   dens             inner loop
iter:   1 21:11:37   -24.561433  +0.12  -5.68c   +2.0000           7
iter:   2 21:11:40   -24.880887  -0.71  -4.95c   +2.0000           5
iter:   3 21:11:44   -24.906916  -1.09  -4.73c   +2.0000           6
iter:   4 21:11:47   -24.926104  -0.97  -4.76c   +2.0000           5
iter:   5 21:11:51   -24.917035  +0.15  -4.64c   +2.0000           6
iter:   6 21:11:54   -24.941741  +0.24  -4.30c   +2.0000           6
iter:   7 21:11:57   -24.945167  +0.36  -4.41c   +2.0000           4
iter:   8 21:11:59   -24.954896  -0.56  -4.31c   +2.0000           3
iter:   9 21:12:02   -24.955840  -0.67  -3.63    +2.0000           4
iter:  10 21:12:04   -24.956538c -0.73  -4.77c   +2.0000           4
iter:  11 21:12:07   -24.951102c +0.16  -4.72c   +2.0000           4
iter:  12 21:12:10   -24.957188  -0.88  -4.61c   +2.0000           4
iter:  13 21:12:12   -24.957828  -1.17  -4.26c   +2.0000           3
iter:  14 21:12:14   -24.957905c -0.99  -5.06c   +2.0000           4
iter:  15 21:12:17   -24.953025c +0.11  -4.09c   +2.0000           3
iter:  16 21:12:19   -24.958599c -2.16  -4.67c   +2.0000           4
iter:  17 21:12:21   -24.958660c -2.97  -4.69c   +2.0000           2
iter:  18 21:12:23   -24.958577c -1.53  -5.01c   +2.0000           3
iter:  19 21:12:25   -24.958188c -0.91  -4.78c   +2.0000           3
iter:  20 21:12:26   -24.958697c -2.02  -3.94    +2.0000           1
iter:  21 21:12:28   -24.958745c -2.50  -4.67c   +2.0000           3
iter:  22 21:12:30   -24.958742c -2.16  -4.76c   +2.0000           3
iter:  23 21:12:32   -24.958571c -1.31  -4.77c   +2.0000           3
iter:  24 21:12:33   -24.958778c -2.91  -4.02c   +2.0000           1
iter:  25 21:12:34   -24.958784c -3.91  -4.29c   +2.0000           1
iter:  26 21:12:35   -24.958784c -3.37  -4.33c   +2.0000           1
iter:  27 21:12:37   -24.958760c -2.22  -4.51c   +2.0000           2
iter:  28 21:12:38   -24.958787c -3.86  -4.52c   +2.0000           1
iter:  29 21:12:39   -24.958787c -4.38  -4.77c   +2.0000           1
iter:  30 21:12:41   -24.958787c -3.78  -4.69c   +2.0000           3
iter:  31 21:12:42   -24.958783c -2.87  -4.64c   +2.0000           1
iter:  32 21:12:43   -24.958788c -4.20  -5.19c   +2.0000           1
iter:  33 21:12:44   -24.958788c -5.71  -5.27c   +2.0000           1
iter:  34 21:12:45   -24.958788c -5.02  -5.31c   +2.0000           1
iter:  35 21:12:46   -24.958788c -4.44  -5.23c   +2.0000           1
iter:  36 21:12:47   -24.958788c -4.82  -5.34c   +2.0000           1
iter:  37 21:12:48   -24.958788c -6.12  -5.84c   +2.0000           1
iter:  38 21:12:49   -24.958788c -6.19  -5.96c   +2.0000           1
iter:  39 21:12:50   -24.958788c -5.74  -5.74c   +2.0000           1
iter:  40 21:12:51   -24.958788c -4.48  -5.40c   +2.0000           1
iter:  41 21:12:52   -24.958788c -5.55  -5.88c   +2.0000           1
iter:  42 21:12:53   -24.958788c -6.11  -5.72c   +2.0000           1
iter:  43 21:12:55   -24.958788c -4.92  -4.61c   +2.0000           3
iter:  44 21:12:56   -24.958788c -5.45  -5.53c   +2.0000           1
iter:  45 21:12:57   -24.958788c -5.34  -5.46c   +2.0000           1
iter:  46 21:12:58   -24.958788c -6.26  -5.74c   +2.0000           1
iter:  47 21:12:59   -24.958788c -6.36  -6.32c   +2.0000           1
iter:  48 21:13:00   -24.958788c -5.69  -5.29c   +2.0000           1
iter:  49 21:13:03   -24.958788c -4.94  -4.30c   +2.0000           3
iter:  50 21:13:05   -24.958788c -4.27  -4.60c   +2.0000           3
iter:  51 21:13:07   -24.958788c -3.91  -4.56c   +2.0000           3
iter:  52 21:13:08   -24.958788c -6.71  -5.18c   +2.0000           1
iter:  53 21:13:11   -24.958788c -4.77  -4.45c   +2.0000           3
iter:  54 21:13:12   -24.958788c -5.15  -5.21c   +2.0000           1
iter:  55 21:13:14   -24.958788c -4.52  -4.27c   +2.0000           3
iter:  56 21:13:16   -24.958788c -5.43  -4.56c   +2.0000           3
iter:  57 21:13:17   -24.958788c -4.52  -5.28c   +2.0000           1
iter:  58 21:13:18   -24.958788c -4.80  -5.37c   +2.0000           1
iter:  59 21:13:20   -24.958757c -2.46  -4.68c   +2.0000           4
iter:  60 21:13:24   -24.958788c -4.29  -4.70c   +2.0000           4
iter:  61 21:13:26   -24.958783c -2.92  -4.51c   +2.0000           3
iter:  62 21:13:27   -24.958788c -7.59c -5.12c   +2.0000           1

Occupied states converged after 161 e/g evaluations
Unoccupied states are not converged.

Converged after 62 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,  0.187370)
   1 C  ( 0.000000,  0.000000,  0.187370)
   2 H  ( 0.000000,  0.000000, -0.004151)
   3 H  ( 0.000000,  0.000000, -0.004151)
   4 H  ( 0.000000,  0.000000, -0.004151)
   5 H  ( 0.000000,  0.000000, -0.004151)

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

Kinetic:        +33.901281
Potential:      -34.980706
External:        +0.000000
XC:             -23.967970
Entropy (-ST):   +0.000000
Local:           +0.088607
SIC:             +0.000000
--------------------------
Free energy:    -24.958788
Extrapolated:   -24.958788

Spin contamination: 0.026178 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.37089    1.00000    -22.47336    1.00000
    1    -17.69040    1.00000    -17.14274    1.00000
    2    -14.93849    1.00000    -14.66355    1.00000
    3    -13.94814    1.00000    -13.58503    1.00000
    4    -11.61963    1.00000    -11.42095    1.00000
    5    -11.55518    1.00000     -9.53855    0.00000
    6     -4.84477    0.00000     -3.39473    0.00000
    7     -1.97004    1.00000     -0.90001    0.00000
    8     -1.24499    0.00000     -0.27818    0.00000
    9     -1.03545    0.00000     -0.18665    0.00000
   10     -0.54396    0.00000      0.27048    0.00000
   11     -0.01395    0.00000      0.44063    0.00000
   12      0.14604    0.00000      0.62038    0.00000
   13      0.20289    0.00000      0.66950    0.00000
   14      0.35613    0.00000      0.67818    0.00000
   15      0.38419    0.00000      0.73955    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.028     0.028   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.522     0.001   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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.124     0.004   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.030     0.030   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.023     0.023   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.336     0.336   0.3% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 119.849     0.284   0.2% |
 Apply hamiltonian:                          0.037     0.037   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.020     0.020   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 119.024     4.502   3.5% ||
  Get Search Direction:                     19.117    19.117  14.9% |-----|
  Inner loop:                               94.159     5.225   4.1% |-|
   Energy and gradients:                     8.581     0.675   0.5% |
    Unitary gradients:                       1.423     1.423   1.1% |
    e/g grid calculations:                   6.483     0.577   0.5% |
     Apply hamiltonian:                      5.906     5.906   4.6% |-|
   Unitary matrix:                           0.095     0.095   0.1% |
   Update Kohn-Sham energy:                 80.258     0.008   0.0% |
    Density:                                 4.345     0.004   0.0% |
     Atomic density matrices:                0.516     0.516   0.4% |
     Mix:                                    3.089     3.089   2.4% ||
     Multipole moments:                      0.050     0.050   0.0% |
     Pseudo density:                         0.686     0.683   0.5% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                            75.905     0.201   0.2% |
     Atomic:                                 0.036     0.035   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.077     0.077   0.1% |
     Communicate:                            5.923     5.923   4.6% |-|
     Hartree integrate/restrict:             2.762     2.762   2.2% ||
     New Kinetic Energy:                     2.168     2.168   1.7% ||
     Poisson:                               15.847     0.516   0.4% |
      Communicate from 1D:                   3.360     3.360   2.6% ||
      Communicate from 2D:                   3.019     3.019   2.4% ||
      Communicate to 1D:                     2.694     2.694   2.1% ||
      Communicate to 2D:                     3.427     3.427   2.7% ||
      FFT 1D:                                1.240     1.240   1.0% |
      FFT 2D:                                1.590     1.590   1.2% |
     XC 3D grid:                            48.550    48.550  37.9% |--------------|
     vbar:                                   0.340     0.340   0.3% |
  Orthonormalize:                            1.246     0.027   0.0% |
   calc_s_matrix:                            0.206     0.206   0.2% |
   inverse-cholesky:                         0.211     0.211   0.2% |
   projections:                              0.018     0.018   0.0% |
   rotate_psi_s:                             0.783     0.783   0.6% |
 Hamiltonian:                                0.459     0.001   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:                               0.037     0.037   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.297     0.297   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.744     7.744   6.0% |-|
-------------------------------------------------------------------
Total:                                               128.145 100.0%

Memory usage: 575.88 MiB
Date: Sun Oct 22 21:13:30 2023
