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

User:   aes38@compute-24
Date:   Mon Oct  2 16:14:13 2023
Arch:   x86_64
Pid:    1129426
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fromg/fourthext
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

  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: 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*136 grid
  Fine grid: 264*288*272 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*272 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, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.23 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 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: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
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

  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: 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: 230.04 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 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: 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   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:14:48     1.346767  +0.97  -5.74c   -2.0000           7
iter:   2 16:15:04    -1.041339  +0.72  -5.27c   -2.0000           8
iter:   3 16:15:21    -2.739478  +0.94  -4.38c   -2.0000           8
iter:   4 16:15:38    -3.812433  +1.50  -4.37c   -2.0000           8
iter:   5 16:15:56    -3.318334  +2.66  -4.79c   -2.0000           9
iter:   6 16:16:31    -4.397188  +2.48  -4.28c   -2.0000          17
iter:   7 16:16:50    -3.330102  +2.57  -5.03c   -2.0000           9
iter:   8 16:17:09    -2.736275  +2.64  -5.18c   -2.0000           9
iter:   9 16:17:30    -2.427206  +2.58  -5.51c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  10 16:17:56     2.115682  +1.32  -4.45c   -2.0000           6
iter:  11 16:18:11    -1.157693  +1.01  -5.17c   -2.0000           7
iter:  12 16:18:25    -3.331310  +1.60  -4.54c   -2.0000           7
iter:  13 16:18:42    -4.599115  +2.02  -4.96c   -2.0000           8
iter:  14 16:18:59    -3.230436  +2.95  -5.09c   -2.0000           8
iter:  15 16:19:17    -5.974733  +1.77  -5.30c   -2.0000           9
iter:  16 16:19:36    -6.193991  +2.12  -5.34c   -2.0000           9
iter:  17 16:19:51    -3.393473  +3.07  -4.83c   -2.0000           7
iter:  18 16:20:08    -6.902724  +1.53  -5.29c   -2.0000           8
iter:  19 16:20:24    -7.066003  +1.36  -5.01c   -2.0000           8
iter:  20 16:20:41    -7.150048  +1.43  -4.33c   -2.0000           8
iter:  21 16:21:02    -7.180736  +1.61  -4.81c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 16:21:15    -7.278489  +0.93  -4.85c   -2.0000           5
iter:  23 16:21:25    -7.267889  +1.21  -4.84c   -2.0000           5
iter:  24 16:21:40    -7.284573  +1.24  -5.10c   -2.0000           7
iter:  25 16:21:53    -6.758850  +2.25  -4.29c   -2.0000           6
iter:  26 16:22:07    -7.301094  +1.12  -4.83c   -2.0000           7
iter:  27 16:22:20    -7.345567  +0.37  -4.45c   -2.0000           6
iter:  28 16:22:33    -7.338292  +0.74  -4.67c   -2.0000           6
iter:  29 16:22:46    -7.352269  +0.34  -4.76c   -2.0000           6
iter:  30 16:22:58    -7.355271  +0.41  -4.81c   -2.0000           6
iter:  31 16:23:09    -7.360966  -0.84  -4.07c   -2.0000           5
iter:  32 16:23:20    -7.361384  -1.22  -4.34c   -2.0000           5
iter:  33 16:23:28    -7.361634c -1.50  -4.15c   -2.0000           4
iter:  34 16:23:41    -7.358780c -0.00  -4.54c   -2.0000           6
iter:  35 16:23:52    -7.360668c -0.30  -4.48c   -2.0000           5
iter:  36 16:24:03    -7.361953c -1.20  -4.83c   -2.0000           5
iter:  37 16:24:11    -7.362115c -2.07  -3.18    -2.0000           4
iter:  38 16:24:24    -7.362036c -1.29  -4.83c   -2.0000           6
iter:  39 16:24:37    -7.361964c -1.08  -4.34c   -2.0000           6
iter:  40 16:24:49    -7.361859c -0.80  -4.71c   -2.0000           6
iter:  41 16:25:10    -7.149706  +1.68  -2.89    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 16:25:41    -6.815328  +1.08  -4.19c   -2.0000           8
iter:  43 16:26:04    -6.661304  +2.27  -3.69    -2.0000          11
iter:  44 16:26:24    -6.832871  +2.16  -1.61    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 16:26:47    -5.571776  +2.79  -0.94    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 16:27:16    -7.516325  +0.93  -3.81    -2.0000           7
iter:  47 16:27:39    -7.593483  +1.33  -3.63    -2.0000          11
iter:  48 16:31:02    -7.878708  +0.77  -2.96    -2.0000         101
iter:  49 16:31:45    -7.177432  +1.54  -4.44c   -2.0000          21
iter:  50 16:32:28    -7.925304  +0.59  -4.59c   -2.0000          21
iter:  51 16:33:03    -7.991337  +0.88  -4.25c   -2.0000          17
iter:  52 16:36:27    -8.468575  +0.91  -2.14    -2.0000         101
iter:  53 16:37:08    -9.048669  +0.40  -4.93c   -2.0000          20
iter:  54 16:37:47    -8.787613  +1.60  -5.64c   -2.0000          19
iter:  55 16:38:24    -9.063446  +1.56  -4.44c   -2.0000          18
iter:  56 16:38:55    -9.511347  +0.92  -4.25c   -2.0000          15
iter:  57 16:39:30    -9.631935  +0.66  -4.61c   -2.0000          17
iter:  58 16:40:04    -9.613236  +1.07  -5.80c   -2.0000          17
iter:  59 16:40:35    -9.604228  +1.20  -5.18c   -2.0000          15
iter:  60 16:41:02    -9.760063  -0.13  -5.56c   -2.0000          13
iter:  61 16:41:28    -9.767768  -0.08  -4.41c   -2.0000          13
iter:  62 16:41:55    -9.776626  -0.36  -5.05c   -2.0000          13
iter:  63 16:42:22    -9.758365  +0.56  -4.08c   -2.0000          13
iter:  64 16:42:45    -9.779452  -0.33  -5.55c   -2.0000          11
iter:  65 16:43:07    -9.781745  -1.74  -5.56c   -2.0000          11
iter:  66 16:43:28    -9.781990c -2.17  -5.46c   -2.0000          10
iter:  67 16:43:49    -9.781466c -0.95  -4.82c   -2.0000          10
iter:  68 16:44:10    -9.782045c -2.06  -5.34c   -2.0000          10
iter:  69 16:44:27    -9.782174c -2.71  -5.97c   -2.0000           8
iter:  70 16:44:43    -9.782199c -2.96  -5.81c   -2.0000           8
iter:  71 16:45:00    -9.782185c -2.37  -5.73c   -2.0000           8
iter:  72 16:45:17    -9.782207c -3.45  -5.53c   -2.0000           8
iter:  73 16:45:33    -9.782208c -3.11  -5.55c   -2.0000           8
iter:  74 16:45:48    -9.782214c -3.77  -5.81c   -2.0000           7
iter:  75 16:46:01    -9.782215c -4.31  -5.37c   -2.0000           6
iter:  76 16:46:15    -9.782212c -3.17  -5.38c   -2.0000           7
iter:  77 16:46:26    -9.782215c -4.00  -5.48c   -2.0000           5
iter:  78 16:46:39    -9.782215c -5.24  -5.70c   -2.0000           6
iter:  79 16:46:46    -9.782216c -6.19c -5.79c   -2.0000           3

Occupied states converged after 585 e/g evaluations
Unoccupied states are not converged.

Converged after 79 iterations.

Dipole moment: (0.000009, 0.000104, 0.308078) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.734381)
   1 H  ( 0.000000,  0.000000, -0.011769)
   2 H  ( 0.000000,  0.000000, -0.011775)

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

Kinetic:        +19.983118
Potential:      -18.596301
External:        +0.000000
XC:             -11.488603
Entropy (-ST):   +0.000000
Local:           +0.319571
SIC:             +0.000000
--------------------------
Free energy:     -9.782216
Extrapolated:    -9.782216

Spin contamination: 0.009803 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.04311    1.00000    -31.99830    1.00000
    1    -17.48296    1.00000    -18.19069    1.00000
    2    -13.92545    1.00000    -14.84531    1.00000
    3    -10.13683    0.00000    -14.80893    1.00000
    4     -0.23228    0.00000     -2.94087    1.00000
    5      1.73335    0.00000      4.71764    0.00000
    6      9.15291    0.00000      8.51822    0.00000
    7     11.20978    0.00000     13.83804    0.00000
    8     14.33263    0.00000     18.80820    0.00000
    9     14.43734    0.00000     19.62615    0.00000
   10     19.32774    0.00000     19.76520    0.00000
   11     20.05480    0.00000     23.70271    0.00000
   12     20.67809    0.00000     36.13156    0.00000
   13     24.61472    0.00000     43.28014    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.850     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:                                0.256     0.256   0.0% |
 Hartree integrate/restrict:                 0.029     0.029   0.0% |
 Poisson:                                    0.203     0.007   0.0% |
  Communicate from 1D:                       0.062     0.062   0.0% |
  Communicate from 2D:                       0.053     0.053   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.353     1.353   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1949.211     0.779   0.0% |
 Apply hamiltonian:                          0.186     0.186   0.0% |
 Density:                                    0.040     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.032     0.032   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1945.363     8.269   0.4% |
  Get Search Direction:                     33.601    33.601   1.7% ||
  Inner loop:                             1901.209    31.734   1.6% ||
   Energy and gradients:                   193.560     6.282   0.3% |
    Unitary gradients:                       8.662     8.662   0.4% |
    e/g grid calculations:                 178.616     6.167   0.3% |
     Apply hamiltonian:                    172.449   172.449   8.8% |---|
   Unitary matrix:                           0.479     0.479   0.0% |
   Update Kohn-Sham energy:               1675.436     0.038   0.0% |
    Density:                                37.269     0.024   0.0% |
     Atomic density matrices:                2.890     2.890   0.1% |
     Mix:                                   30.623    30.623   1.6% ||
     Multipole moments:                      0.112     0.112   0.0% |
     Pseudo density:                         3.620     3.599   0.2% |
      Symmetrize density:                    0.021     0.021   0.0% |
    Hamiltonian:                          1638.129     2.092   0.1% |
     Atomic:                                 0.249     0.245   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.303     0.303   0.0% |
     Communicate:                          119.932   119.932   6.1% |-|
     Hartree integrate/restrict:            28.842    28.842   1.5% ||
     New Kinetic Energy:                    10.348    10.348   0.5% |
     Poisson:                              170.503     5.033   0.3% |
      Communicate from 1D:                  43.479    43.479   2.2% ||
      Communicate from 2D:                  44.278    44.278   2.3% ||
      Communicate to 1D:                    22.370    22.370   1.1% |
      Communicate to 2D:                    32.500    32.500   1.7% ||
      FFT 1D:                                8.439     8.439   0.4% |
      FFT 2D:                               14.404    14.404   0.7% |
     XC 3D grid:                          1302.400  1302.400  66.6% |--------------------------|
     vbar:                                   3.460     3.460   0.2% |
  Orthonormalize:                            2.284     0.035   0.0% |
   calc_s_matrix:                            0.343     0.343   0.0% |
   inverse-cholesky:                         0.348     0.348   0.0% |
   projections:                              0.021     0.021   0.0% |
   rotate_psi_s:                             1.537     1.537   0.1% |
 Hamiltonian:                                1.756     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:                               0.140     0.140   0.0% |
  Hartree integrate/restrict:                0.025     0.025   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.196     0.005   0.0% |
   Communicate from 1D:                      0.055     0.055   0.0% |
   Communicate from 2D:                      0.056     0.056   0.0% |
   Communicate to 1D:                        0.023     0.023   0.0% |
   Communicate to 2D:                        0.032     0.032   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.015     0.015   0.0% |
  XC 3D grid:                                1.378     1.378   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.031     0.000   0.0% |
  Orthonormalize:                            0.031     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:                             0.021     0.021   0.0% |
 Subspace diag:                              1.056     0.001   0.0% |
  calc_h_matrix:                             0.943     0.035   0.0% |
   Apply hamiltonian:                        0.908     0.908   0.0% |
  diagonalize:                               0.009     0.009   0.0% |
  rotate_psi:                                0.103     0.103   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.707     4.707   0.2% |
-------------------------------------------------------------------
Total:                                              1955.812 100.0%

Memory usage: 564.02 MiB
Date: Mon Oct  2 16:46:49 2023
