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

User:   aes38@compute-27
Date:   Mon Oct  2 15:27:08 2023
Arch:   x86_64
Pid:    1139337
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: TPSS

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # 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*144 grid
  Fine grid: 264*288*288 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*288 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 190.69 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # 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: 1e-06 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 238.41 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  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 15:27:52   -19.331680  +0.27  -4.61c   -0.0000           7
iter:   2 15:28:08   -19.136304  +1.96  -4.90c   -0.0000           7
iter:   3 15:28:24   -18.837055  +2.22  -4.67c   +0.0000           7
iter:   4 15:28:38   -19.478528  +1.17  -5.49c   +0.0000           6
iter:   5 15:28:52   -19.526059  +0.92  -5.07c   +0.0000           6
iter:   6 15:29:06   -19.567888  +0.05  -5.01c   +0.0000           6
iter:   7 15:29:20   -19.575451  +0.47  -4.65c   +0.0000           6
iter:   8 15:29:36   -18.957610  +2.16  -4.08c   +0.0000           7
iter:   9 15:29:52   -19.568728  +0.75  -5.34c   +0.0000           7
iter:  10 15:30:06   -19.590093  +0.11  -4.94c   +0.0000           6
iter:  11 15:30:17   -19.596125  -1.47  -4.64c   +0.0000           5
iter:  12 15:30:29   -19.590829  +0.23  -4.31c   +0.0000           5
iter:  13 15:30:41   -19.590453c +0.29  -4.78c   +0.0000           5
iter:  14 15:30:54   -19.584547  +0.56  -5.69c   +0.0000           6
iter:  15 15:31:06   -19.597132  -0.06  -4.62c   +0.0000           5
iter:  16 15:31:18   -19.600769  -0.81  -4.76c   +0.0000           5
iter:  17 15:31:29   -19.601460c -1.30  -5.24c   +0.0000           5
iter:  18 15:31:41   -19.601411c -0.72  -4.72c   +0.0000           5
iter:  19 15:31:53   -19.588817  +0.51  -4.66c   +0.0000           5
iter:  20 15:32:04   -19.602198  -1.27  -4.72c   +0.0000           5
iter:  21 15:32:14   -19.602459  -2.62  -5.03c   +0.0000           4
iter:  22 15:32:23   -19.602319c -1.26  -4.48c   +0.0000           4
iter:  23 15:32:30   -19.602422c -1.40  -4.39c   +0.0000           3
iter:  24 15:32:40   -19.602097c -0.92  -4.22c   +0.0000           4
iter:  25 15:32:49   -19.602603c -2.90  -4.51c   +0.0000           4
iter:  26 15:32:57   -19.602611c -3.09  -5.33c   +0.0000           3
iter:  27 15:33:04   -19.602617c -2.88  -5.09c   +0.0000           3
iter:  28 15:33:14   -19.602343c -1.19  -5.02c   +0.0000           4
iter:  29 15:33:23   -19.602625c -3.31  -4.91c   +0.0000           4
iter:  30 15:33:28   -19.602628c -4.63  -5.18c   +0.0000           2
iter:  31 15:33:35   -19.602627c -3.53  -4.94c   +0.0000           3
iter:  32 15:33:38   -19.602619c -2.66  -4.67c   +0.0000           1
iter:  33 15:33:42   -19.602628c -4.01  -5.21c   +0.0000           1
iter:  34 15:33:45   -19.602629c -5.39  -5.43c   +0.0000           1
iter:  35 15:33:48   -19.602629c -4.29  -5.14c   +0.0000           1
iter:  36 15:33:51   -19.602629c -4.14  -5.04c   +0.0000           1
iter:  37 15:33:54   -19.602628c -3.56  -4.93c   +0.0000           1
iter:  38 15:33:56   -19.602629c -5.30  -5.50c   +0.0000           1
iter:  39 15:33:59   -19.602629c -5.84  -5.93c   +0.0000           1
iter:  40 15:34:02   -19.602629c -4.78  -5.24c   +0.0000           1
iter:  41 15:34:05   -19.602629c -4.49  -5.23c   +0.0000           1
iter:  42 15:34:08   -19.602629c -5.33  -5.51c   +0.0000           1
iter:  43 15:34:11   -19.602629c -5.26  -5.45c   +0.0000           1
iter:  44 15:34:16   -19.602629c -4.98  -5.46c   +0.0000           2
iter:  45 15:34:19   -19.602629c -4.83  -5.63c   +0.0000           1
iter:  46 15:34:22   -19.602629c -5.90  -5.95c   +0.0000           1
iter:  47 15:34:25   -19.602629c -6.08c -6.14c   +0.0000           1

Occupied states converged after 181 e/g evaluations
Unoccupied states are not converged.

Converged after 47 iterations.

Dipole moment: (-0.000000, -0.000087, 0.612293) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.528055)
   1 C  ( 0.000000,  0.000000,  0.060020)
   2 H  ( 0.000000,  0.000000, -0.063852)
   3 H  ( 0.000000,  0.000000, -0.063851)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +19.841738
Potential:      -22.161960
External:        +0.000000
XC:             -17.654269
Entropy (-ST):   +0.000000
Local:           +0.371862
SIC:             +0.000000
--------------------------
Free energy:    -19.602629
Extrapolated:   -19.602629

Spin contamination: 0.967725 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.87291    1.00000    -32.84091    1.00000
    1    -19.57033    1.00000    -19.95750    1.00000
    2    -15.75711    1.00000    -17.06985    1.00000
    3    -15.60659    1.00000    -15.99831    1.00000
    4    -14.43889    1.00000    -14.79467    1.00000
    5     -9.69632    0.00000    -12.07550    1.00000
    6     -5.90852    0.00000     -5.85613    0.00000
    7     -2.08970    1.00000     -1.03583    0.00000
    8      1.53304    0.00000      1.77115    0.00000
    9      3.14442    0.00000      2.65934    0.00000
   10      7.40485    0.00000      6.97778    0.00000
   11      7.74518    0.00000      7.52751    0.00000
   12      9.34231    0.00000      8.55184    0.00000
   13     11.14156    0.00000     10.94934    0.00000
   14     12.46505    0.00000     12.07001    0.00000
   15     14.15764    0.00000     13.89887    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.935     0.003   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:                                0.257     0.257   0.1% |
 Hartree integrate/restrict:                 0.029     0.029   0.0% |
 Poisson:                                    0.191     0.007   0.0% |
  Communicate from 1D:                       0.064     0.064   0.0% |
  Communicate from 2D:                       0.033     0.033   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.034     0.034   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.448     1.448   0.3% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 433.751     0.376   0.1% |
 Apply hamiltonian:                          0.225     0.225   0.1% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   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:                 431.243     5.829   1.3% ||
  Get Search Direction:                     25.093    25.093   5.7% |-|
  Inner loop:                              398.733     9.695   2.2% ||
   Energy and gradients:                    44.882     1.487   0.3% |
    Unitary gradients:                       1.896     1.896   0.4% |
    e/g grid calculations:                  41.499     1.456   0.3% |
     Apply hamiltonian:                     40.043    40.043   9.1% |---|
   Unitary matrix:                           0.112     0.112   0.0% |
   Update Kohn-Sham energy:                344.044     0.008   0.0% |
    Density:                                 7.413     0.005   0.0% |
     Atomic density matrices:                0.660     0.660   0.1% |
     Mix:                                    5.743     5.743   1.3% ||
     Multipole moments:                      0.042     0.042   0.0% |
     Pseudo density:                         0.963     0.959   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           336.622     0.427   0.1% |
     Atomic:                                 0.049     0.048   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.064     0.064   0.0% |
     Communicate:                           22.348    22.348   5.1% |-|
     Hartree integrate/restrict:             6.326     6.326   1.4% ||
     New Kinetic Energy:                     3.035     3.035   0.7% |
     Poisson:                               34.558     1.001   0.2% |
      Communicate from 1D:                   8.559     8.559   1.9% ||
      Communicate from 2D:                   8.352     8.352   1.9% ||
      Communicate to 1D:                     4.965     4.965   1.1% |
      Communicate to 2D:                     7.206     7.206   1.6% ||
      FFT 1D:                                1.819     1.819   0.4% |
      FFT 2D:                                2.657     2.657   0.6% |
     XC 3D grid:                           269.128   269.128  61.0% |-----------------------|
     vbar:                                   0.687     0.687   0.2% |
  Orthonormalize:                            1.588     0.022   0.0% |
   calc_s_matrix:                            0.219     0.219   0.0% |
   inverse-cholesky:                         0.230     0.230   0.1% |
   projections:                              0.013     0.013   0.0% |
   rotate_psi_s:                             1.104     1.104   0.3% |
 Hamiltonian:                                1.833     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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.181     0.006   0.0% |
   Communicate from 1D:                      0.060     0.060   0.0% |
   Communicate from 2D:                      0.030     0.030   0.0% |
   Communicate to 1D:                        0.027     0.027   0.0% |
   Communicate to 2D:                        0.033     0.033   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                1.477     1.477   0.3% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.035     0.000   0.0% |
  Orthonormalize:                            0.035     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.025     0.025   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.415     5.415   1.2% |
-------------------------------------------------------------------
Total:                                               441.144 100.0%

Memory usage: 540.62 MiB
Date: Mon Oct  2 15:34:29 2023
