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

User:   aes38@compute-29
Date:   Sun Oct 22 16:43:46 2023
Arch:   x86_64
Pid:    65622
CWD:    /users/home/aes38/Rydberg/new/sizetests/cells/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: 0.15
  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: 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: 194.33 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

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: 281.66 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: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
                .-----------------------------------------------------.  
               /|                                                     |  
              / |                                                     |  
             /  |                                                     |  
            /   |                                                     |  
           /    |                                                     |  
          /     |                                                     |  
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      /         |                                                     |  
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    /           |                                                     |  
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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         iter
                         energy  eigst   dens             inner loop
iter:   1 16:44:05   -24.480683  +0.14  -5.41c   -0.0000           6
iter:   2 16:44:10   -24.817055  -0.64  -5.73c   -0.0000           6
iter:   3 16:44:14   -24.842786  -0.92  -4.93c   -0.0000           5
iter:   4 16:44:18   -24.861952  -0.93  -4.71c   -0.0000           5
iter:   5 16:44:23   -24.853982  +0.27  -4.51c   +0.0000           5
iter:   6 16:44:28   -24.858822  +0.83  -4.80c   +0.0000           5
iter:   7 16:44:32   -24.864722  +0.83  -5.05c   +0.0000           5
iter:   8 16:44:36   -24.894431  -0.85  -4.47c   +0.0000           3
iter:   9 16:44:39   -24.895085  -0.61  -4.55c   +0.0000           3
iter:  10 16:44:42   -24.895482c -0.51  -5.05c   +0.0000           4
iter:  11 16:44:45   -24.894708c -0.20  -3.98    +0.0000           3
iter:  12 16:44:49   -24.873322  +0.75  -4.92c   +0.0000           4
iter:  13 16:44:53   -24.897440  -0.91  -4.40c   +0.0000           3
iter:  14 16:44:55   -24.898181  -1.97  -4.80c   +0.0000           3
iter:  15 16:44:58   -24.898107c -0.93  -4.19c   +0.0000           3
iter:  16 16:45:01   -24.897620c -0.55  -4.18c   +0.0000           3
iter:  17 16:45:04   -24.898717c -1.69  -4.33c   +0.0000           3
iter:  18 16:45:07   -24.898828c -2.27  -5.03c   +0.0000           3
iter:  19 16:45:11   -24.898882c -2.85  -4.82c   +0.0000           3
iter:  20 16:45:15   -24.898561c -1.06  -4.87c   +0.0000           3
iter:  21 16:45:17   -24.898866c -1.86  -3.83    +0.0000           1
iter:  22 16:45:19   -24.898928c -2.72  -5.10c   +0.0000           2
iter:  23 16:45:20   -24.898935c -2.68  -4.12c   +0.0000           1
iter:  24 16:45:23   -24.898863c -1.64  -5.05c   +0.0000           3
iter:  25 16:45:25   -24.898912c -1.99  -4.01c   +0.0000           1
iter:  26 16:45:26   -24.898958c -3.34  -4.41c   +0.0000           1
iter:  27 16:45:28   -24.898961c -3.59  -4.59c   +0.0000           1
iter:  28 16:45:30   -24.898961c -3.14  -5.26c   +0.0000           2
iter:  29 16:45:31   -24.898912c -1.88  -3.93    +0.0000           1
iter:  30 16:45:32   -24.898965c -3.12  -4.22c   +0.0000           1
iter:  31 16:45:34   -24.898969c -4.20  -4.49c   +0.0000           1
iter:  32 16:45:35   -24.898969c -3.64  -4.44c   +0.0000           1
iter:  33 16:45:37   -24.898956c -2.47  -4.36c   +0.0000           1
iter:  34 16:45:38   -24.898970c -4.10  -4.92c   +0.0000           1
iter:  35 16:45:39   -24.898970c -5.64  -5.34c   +0.0000           1
iter:  36 16:45:41   -24.898970c -4.46  -5.05c   +0.0000           1
iter:  37 16:45:42   -24.898970c -4.00  -4.89c   +0.0000           1
iter:  38 16:45:43   -24.898970c -3.84  -4.74c   +0.0000           1
iter:  39 16:45:45   -24.898970c -5.63  -5.46c   +0.0000           1
iter:  40 16:45:46   -24.898970c -5.27  -5.57c   +0.0000           1
iter:  41 16:45:47   -24.898970c -5.08  -5.17c   +0.0000           1
iter:  42 16:45:49   -24.898970c -3.91  -5.00c   +0.0000           1
iter:  43 16:45:50   -24.898970c -5.50  -5.53c   +0.0000           1
iter:  44 16:45:51   -24.898970c -6.70  -5.85c   +0.0000           1
iter:  45 16:45:53   -24.898970c -5.65  -5.54c   +0.0000           1
iter:  46 16:45:54   -24.898970c -4.97  -5.48c   +0.0000           1
iter:  47 16:45:56   -24.898970c -5.79  -5.47c   +0.0000           1
iter:  48 16:45:57   -24.898970c -6.65  -5.89c   +0.0000           1
iter:  49 16:45:58   -24.898970c -6.78  -5.69c   +0.0000           1
iter:  50 16:46:00   -24.898970c -4.96  -5.78c   +0.0000           1
iter:  51 16:46:01   -24.898970c -5.88  -6.24c   +0.0000           1
iter:  52 16:46:02   -24.898970c -7.23  -6.43c   +0.0000           1
iter:  53 16:46:04   -24.898970c -6.79  -6.39c   +0.0000           1
iter:  54 16:46:06   -24.898970c -6.84  -6.25c   +0.0000           1
iter:  55 16:46:07   -24.898970c -5.69  -6.15c   +0.0000           1
iter:  56 16:46:09   -24.898970c -7.40  -6.50c   +0.0000           1
iter:  57 16:46:11   -24.898970c -8.45c -6.78c   +0.0000           1

Occupied states converged after 128 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, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151870)
   1 C  ( 0.000000,  0.000000, -0.151870)
   2 H  ( 0.000000,  0.000000,  0.005971)
   3 H  ( 0.000000,  0.000000,  0.005971)
   4 H  ( 0.000000,  0.000000,  0.005971)
   5 H  ( 0.000000,  0.000000,  0.005971)

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

Kinetic:        +33.707668
Potential:      -34.838559
External:        +0.000000
XC:             -23.853434
Entropy (-ST):   +0.000000
Local:           +0.085354
SIC:             +0.000000
--------------------------
Free energy:    -24.898970
Extrapolated:   -24.898970

Spin contamination: 0.952639 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.57043    1.00000    -23.40291    1.00000
    1    -17.33317    1.00000    -17.63836    1.00000
    2    -14.79931    1.00000    -14.92995    1.00000
    3    -13.75379    1.00000    -13.90289    1.00000
    4    -11.57344    1.00000    -11.59521    1.00000
    5     -9.66081    0.00000    -11.56031    1.00000
    6     -3.59219    0.00000     -4.78819    0.00000
    7     -1.95833    1.00000     -1.04624    0.00000
    8     -1.23844    0.00000     -0.33744    0.00000
    9     -1.01765    0.00000     -0.22634    0.00000
   10     -0.47612    0.00000      0.13897    0.00000
   11      0.01938    0.00000      0.35882    0.00000
   12      0.17449    0.00000      0.53607    0.00000
   13      0.18447    0.00000      0.54234    0.00000
   14      0.29922    0.00000      0.55096    0.00000
   15      0.32020    0.00000      0.64150    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.039     0.039   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.731     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:                                0.076     0.076   0.1% |
 Hartree integrate/restrict:                 0.022     0.022   0.0% |
 Poisson:                                    0.193     0.007   0.0% |
  Communicate from 1D:                       0.048     0.048   0.0% |
  Communicate from 2D:                       0.041     0.041   0.0% |
  Communicate to 1D:                         0.029     0.029   0.0% |
  Communicate to 2D:                         0.036     0.036   0.0% |
  FFT 1D:                                    0.011     0.011   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 0.435     0.435   0.3% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 141.432     0.320   0.2% |
 Apply hamiltonian:                          0.109     0.109   0.1% |
 Density:                                    0.034     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.028     0.028   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:                 140.315     5.805   3.9% |-|
  Get Search Direction:                     24.291    24.291  16.3% |------|
  Inner loop:                              108.606     6.421   4.3% |-|
   Energy and gradients:                    10.686     0.744   0.5% |
    Unitary gradients:                       1.567     1.567   1.1% |
    e/g grid calculations:                   8.375     0.676   0.5% |
     Apply hamiltonian:                      7.699     7.699   5.2% |-|
   Unitary matrix:                           0.090     0.090   0.1% |
   Update Kohn-Sham energy:                 91.410     0.007   0.0% |
    Density:                                 4.948     0.003   0.0% |
     Atomic density matrices:                0.545     0.545   0.4% |
     Mix:                                    3.649     3.649   2.5% ||
     Multipole moments:                      0.067     0.067   0.0% |
     Pseudo density:                         0.684     0.681   0.5% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                            86.455     0.207   0.1% |
     Atomic:                                 0.028     0.028   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.044     0.044   0.0% |
     Communicate:                            4.841     4.841   3.3% ||
     Hartree integrate/restrict:             3.066     3.066   2.1% ||
     New Kinetic Energy:                     3.019     3.019   2.0% ||
     Poisson:                               18.938     0.634   0.4% |
      Communicate from 1D:                   3.868     3.868   2.6% ||
      Communicate from 2D:                   3.703     3.703   2.5% ||
      Communicate to 1D:                     3.018     3.018   2.0% ||
      Communicate to 2D:                     3.940     3.940   2.6% ||
      FFT 1D:                                1.425     1.425   1.0% |
      FFT 2D:                                2.349     2.349   1.6% ||
     XC 3D grid:                            55.935    55.935  37.6% |--------------|
     vbar:                                   0.378     0.378   0.3% |
  Orthonormalize:                            1.613     0.028   0.0% |
   calc_s_matrix:                            0.270     0.270   0.2% |
   inverse-cholesky:                         0.246     0.246   0.2% |
   projections:                              0.018     0.018   0.0% |
   rotate_psi_s:                             1.051     1.051   0.7% |
 Hamiltonian:                                0.621     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:                               0.037     0.037   0.0% |
  Hartree integrate/restrict:                0.023     0.023   0.0% |
  New Kinetic Energy:                        0.016     0.016   0.0% |
  Poisson:                                   0.127     0.005   0.0% |
   Communicate from 1D:                      0.025     0.025   0.0% |
   Communicate from 2D:                      0.022     0.022   0.0% |
   Communicate to 1D:                        0.022     0.022   0.0% |
   Communicate to 2D:                        0.024     0.024   0.0% |
   FFT 1D:                                   0.011     0.011   0.0% |
   FFT 2D:                                   0.018     0.018   0.0% |
  XC 3D grid:                                0.412     0.412   0.3% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.033     0.000   0.0% |
  Orthonormalize:                            0.033     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.011     0.011   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.018     0.018   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.470     6.470   4.4% |-|
-------------------------------------------------------------------
Total:                                               148.672 100.0%

Memory usage: 644.09 MiB
Date: Sun Oct 22 16:46:15 2023
