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

User:   aes38@compute-11
Date:   Sat Oct 21 23:01:33 2023
Arch:   x86_64
Pid:    1478528
CWD:    /users/home/aes38/Rydberg/new/water/pw/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
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: 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: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

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

  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: -2065.832626  # 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*144*140 grid
  Fine grid: 270*288*280 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 270*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1199.88 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

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

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
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:
  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

  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: -2065.832626  # 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: 1199.88 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

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

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 23:05:15    -2.294532  +1.06  -4.06c   -0.0000          16
iter:   2 23:06:42    -3.169862  +0.61  -4.30c   -0.0000          16
iter:   3 23:08:37    -3.632763  +0.16  -4.20c   +0.0000          21
iter:   4 23:09:58    -3.832310  +0.31  -4.75c   +0.0000          15
iter:   5 23:11:26    -4.032542  +0.40  -5.12c   +0.0000          16
iter:   6 23:12:48    -4.320609  +0.02  -5.23c   +0.0000          15
iter:   7 23:13:42    -4.506066  -0.23  -2.23    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   8 23:15:21    -3.110351  -1.56  -3.11    +0.0000           8
iter:   9 23:16:43    -3.187017  -1.73  -2.82    +0.0000          15
iter:  10 23:17:43    -3.230974  -1.49  -3.09    +0.0000          11
iter:  11 23:18:37    -3.318468  -1.17  -1.67    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  12 23:19:27    -4.540637  -1.65  -4.27c   +0.0000           4
iter:  13 23:20:10    -4.567489  -1.41  -3.15    -0.0000           8
iter:  14 23:20:54    -4.543905  -1.06  -4.32c   -0.0000           8
iter:  15 23:21:21    -4.569309  -1.60  -3.70    +0.0000           5
iter:  16 23:30:34    -4.598742  -1.26  -2.97    -0.0000         101
iter:  17 23:40:44    -3.333187  -1.61  -1.64    +0.0000         101
iter:  18 23:49:56    -3.398172  -1.67  -1.68    -0.0000         101
iter:  19 23:51:13    -4.556091  -1.46  -3.93    -0.0000           8
iter:  20 23:51:40    -4.569769  -2.00  -4.82c   -0.0000           5
iter:  21 23:52:08    -4.572119  -2.24  -3.60    -0.0000           5
iter:  22 23:52:30    -4.573032c -2.48  -4.01c   -0.0000           4
iter:  23 23:52:52    -4.574192c -2.76  -3.29    -0.0000           4
iter:  24 23:53:14    -4.575030c -2.87  -3.96    -0.0000           4
iter:  25 23:53:41    -4.575714c -3.56  -3.87    -0.0000           5
iter:  26 23:54:09    -4.575781c -3.41  -4.21c   -0.0000           5
iter:  27 23:54:36    -4.575856c -3.55  -3.46    -0.0000           5
iter:  28 23:54:58    -4.575985c -2.98  -2.87    -0.0000           4
iter:  29 23:55:25    -4.575820c -2.24  -4.22c   -0.0000           5
iter:  30 23:55:58    -4.567807  -1.21  -5.02c   -0.0000           6
iter:  31 23:56:20    -4.572658  -1.39  -4.57c   -0.0000           4
iter:  32 23:56:53    -4.580748  -1.27  -4.64c   -0.0000           6
iter:  33 23:57:26    -4.572173  -1.37  -4.58c   -0.0000           6
iter:  34 23:57:53    -4.564202  -1.30  -3.93    -0.0000           5
iter:  35 23:58:26    -4.552361  -1.02  -3.25    -0.0000           6
iter:  36 23:58:59    -4.564028  -1.30  -3.10    -0.0000           6
iter:  37 23:59:31    -4.571988  -1.39  -4.16c   -0.0000           6
iter:  38 00:00:10    -4.551591  -1.06  -3.80    -0.0000           7
iter:  39 00:00:54    -4.567127  -1.53  -4.84c   -0.0000           8
iter:  40 00:01:26    -4.572669  -1.95  -4.33c   -0.0000           6
iter:  41 00:01:59    -4.576881  -2.02  -3.75    -0.0000           6
iter:  42 00:02:38    -4.570887  -1.71  -3.72    -0.0000           7
iter:  43 00:03:16    -4.552802  -1.07  -3.66    -0.0000           7
iter:  44 00:03:54    -4.572153  -1.89  -4.20c   -0.0000           7
iter:  45 00:04:22    -4.575575  -1.73  -3.87    -0.0000           5
iter:  46 00:05:00    -4.576179  -1.19  -4.51c   -0.0000           7
iter:  47 00:05:33    -4.575722c -1.77  -4.13c   -0.0000           6
iter:  48 00:06:11    -4.571744  -1.81  -4.29c   -0.0000           7
iter:  49 00:06:49    -4.542181  -0.86  -3.47    -0.0000           7
iter:  50 00:07:28    -4.571525  -1.78  -4.29c   -0.0000           7
iter:  51 00:08:06    -4.575177  -2.21  -4.59c   -0.0000           7
iter:  52 00:08:44    -4.576360  -1.97  -4.68c   -0.0000           7
iter:  53 00:09:23    -4.576557c -1.34  -4.91c   -0.0000           7
iter:  54 00:09:56    -4.581175  -1.43  -4.76c   -0.0000           6
iter:  55 00:10:28    -4.567934  -1.06  -4.12c   -0.0000           6
iter:  56 00:11:01    -4.585045  -1.16  -4.04c   -0.0000           6
iter:  57 00:11:34    -4.600118  -1.26  -4.09c   -0.0000           6
iter:  58 00:12:18    -4.625292  -1.89  -3.01    -0.0000           8
iter:  59 00:12:51    -4.629043  -1.85  -4.33c   -0.0000           6
iter:  60 00:13:24    -4.632677  -2.37  -4.71c   -0.0000           6
iter:  61 00:14:02    -4.638596  -2.26  -5.15c   -0.0000           7
iter:  62 00:14:40    -4.645383  -2.15  -4.02c   -0.0000           7
iter:  63 00:15:18    -4.644614  -1.28  -4.33c   -0.0000           7
iter:  64 00:15:57    -4.650227  -1.73  -3.25    -0.0000           7
iter:  65 00:16:35    -4.652159  -1.79  -4.61c   -0.0000           7
iter:  66 00:17:08    -4.655490  -3.15  -4.61c   -0.0000           6
iter:  67 00:17:46    -4.655730c -3.36  -4.55c   -0.0000           7
iter:  68 00:18:19    -4.656105c -3.81  -4.44c   -0.0000           6
iter:  69 00:19:02    -4.656207c -2.78  -4.48c   -0.0000           8
iter:  70 00:19:41    -4.655989c -2.47  -5.76c   -0.0000           7
iter:  71 00:20:13    -4.656446c -4.50  -4.51c   -0.0000           6
iter:  72 00:20:35    -4.656452c -4.84  -4.39c   -0.0000           4
iter:  73 00:21:08    -4.656445c -4.19  -4.14c   -0.0000           6
iter:  74 00:21:41    -4.656446c -4.00  -4.96c   +0.0000           6
iter:  75 00:22:14    -4.656466c -5.00  -4.64c   -0.0000           6
iter:  76 00:22:36    -4.656470c -5.37  -4.38c   +0.0000           4
iter:  77 00:22:52    -4.656471c -5.20  -4.72c   +0.0000           3
iter:  78 00:23:03    -4.656471c -5.39  -4.84c   +0.0000           2
iter:  79 00:23:09    -4.656471c -6.37  -4.84c   +0.0000           1
iter:  80 00:23:20    -4.656472c -6.72  -4.84c   +0.0000           2
iter:  81 00:23:36    -4.656471c -5.72  -5.06c   +0.0000           3
iter:  82 00:23:42    -4.656472c -6.30  -5.00c   +0.0000           1
iter:  83 00:23:47    -4.656472c -7.54c -5.07c   +0.0000           1

Occupied states converged after 371 e/g evaluations
Unoccupied states are not converged.

Converged after 83 iterations.

Dipole moment: (-0.000228, 0.000007, 0.192774) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.655734)
   1 H  ( 0.000000,  0.000000,  0.006551)
   2 H  ( 0.000000,  0.000000,  0.006552)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +10.831365
Potential:       -9.280173
External:        +0.000000
XC:              -6.377702
Entropy (-ST):   +0.000000
Local:           +0.170038
SIC:             +0.000000
--------------------------
Free energy:     -4.656472
Extrapolated:    -4.656472

Spin contamination: 0.977162 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.71751    1.00000    -34.24945    1.00000
    1    -20.36957    1.00000    -20.87047    1.00000
    2    -16.47491    1.00000    -17.17824    1.00000
    3    -13.34968    0.00000    -17.15846    1.00000
    4     -3.64427    0.00000     -2.88355    0.00000
    5     -1.56673    1.00000     -0.16831    0.00000
    6     -1.32770    0.00000      0.03238    0.00000
    7     -0.30931    0.00000      0.31043    0.00000
    8      0.10097    0.00000      0.34141    0.00000
    9      0.16794    0.00000      0.39614    0.00000
   10      0.18519    0.00000      0.40845    0.00000
   11      0.23393    0.00000      0.53444    0.00000
   12      0.32258    0.00000      0.62387    0.00000
   13      0.42970    0.00000      0.68701    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.527     2.527   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.485     0.145   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.055     0.055   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.234     2.234   0.0% |
PWDescriptor:                                0.501     0.501   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4929.090     0.170   0.0% |
 Apply H:                                    0.471     0.470   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.453     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.056     2.056   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.396     0.396   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                4921.557     1.076   0.0% |
  Get Search Direction:                      3.111     3.111   0.1% |
  Inner loop:                             4916.915     6.688   0.1% |
   Energy and gradients:                   433.853     0.429   0.0% |
    Unitary gradients:                       1.389     1.389   0.0% |
    e/g grid calculations:                 432.035     7.518   0.2% |
     Apply H:                              424.517   423.571   8.6% |--|
      HMM T:                                 0.946     0.946   0.0% |
   Unitary matrix:                           0.283     0.283   0.0% |
   Update Kohn-Sham energy:               4476.091     1.421   0.0% |
    Density:                              2211.870     0.024   0.0% |
     Atomic density matrices:                0.525     0.525   0.0% |
     Mix:                                 1851.423  1851.423  37.5% |--------------|
     Multipole moments:                      0.096     0.096   0.0% |
     Pseudo density:                       359.802   359.784   7.3% |--|
      Symmetrize density:                    0.018     0.018   0.0% |
    Hamiltonian:                          2262.799   128.649   2.6% ||
     Atomic:                                 0.199     0.196   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:         50.786    50.786   1.0% |
     Communicate:                           42.980    42.980   0.9% |
     New Kinetic Energy:                     0.631     0.631   0.0% |
     Poisson:                                3.645     3.645   0.1% |
     XC 3D grid:                          2035.910  2035.910  41.2% |---------------|
  Orthonormalize:                            0.454     0.019   0.0% |
   calc_s_matrix:                            0.060     0.060   0.0% |
   inverse-cholesky:                         0.033     0.033   0.0% |
   projections:                              0.265     0.265   0.0% |
   rotate_psi_s:                             0.077     0.077   0.0% |
 Hamiltonian:                                2.512     0.145   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.056     0.056   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.258     2.258   0.0% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.919     0.001   0.0% |
  calc_h_matrix:                             1.900     0.007   0.0% |
   Apply H:                                  1.893     1.888   0.0% |
    HMM T:                                   0.005     0.005   0.0% |
  diagonalize:                               0.015     0.015   0.0% |
  rotate_psi:                                0.003     0.003   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.854     5.854   0.1% |
-------------------------------------------------------------------
Total:                                              4940.459 100.0%

Memory usage: 1.61 GiB
Date: Sun Oct 22 00:23:53 2023
