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

User:   aes38@compute-19
Date:   Sun Oct 22 00:42:01 2023
Arch:   x86_64
Pid:    307383
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: 1202.24 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:
  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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1202.24 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 00:46:51    -2.299665  +1.06  -4.72c   -2.0000          26
iter:   2 00:48:13    -3.177680  +0.61  -4.56c   -2.0000          15
iter:   3 00:49:30    -3.641720  +0.17  -4.63c   -2.0000          14
iter:   4 00:50:47    -3.866644  +0.31  -4.60c   -2.0000          14
iter:   5 00:52:09    -4.073383  +0.39  -4.72c   -2.0000          15
iter:   6 00:53:04    -4.314097  +0.19  -2.01    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   7 00:54:49    -3.103223  -1.12  -3.59    -2.0000          10
iter:   8 00:55:55    -3.169969  -0.70  -3.54    -2.0000          12
iter:   9 00:56:56    -3.216738  -0.42  -4.34c   -2.0000          11
iter:  10 00:57:50    -3.288778  -0.36  -2.39    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  11 00:58:46    -4.520363  -1.38  -3.93    -2.0000           5
iter:  12 00:59:30    -4.576719  -0.97  -3.57    -2.0000           8
iter:  13 01:00:14    -4.553414  -0.63  -3.67    -2.0000           8
iter:  14 01:00:47    -4.593357  -1.43  -3.87    -2.0000           6
iter:  15 01:01:31    -4.587713  -1.35  -4.20c   -2.0000           8
iter:  16 01:02:04    -4.599636  -1.85  -3.79    -2.0000           6
iter:  17 01:02:43    -4.601297  -1.97  -4.56c   -2.0000           7
iter:  18 01:03:16    -4.602652c -2.21  -4.01c   -2.0000           6
iter:  19 01:04:00    -4.606477  -1.78  -3.89    -2.0000           8
iter:  20 01:04:38    -4.606916  -1.69  -3.77    -2.0000           7
iter:  21 01:05:22    -4.598898  -1.23  -4.13c   -2.0000           8
iter:  22 01:06:06    -4.575018  -0.84  -3.72    -2.0000           8
iter:  23 01:06:45    -4.587409  -0.87  -3.66    -2.0000           7
iter:  24 01:07:34    -4.627186  -0.60  -3.32    -2.0000           9
iter:  25 01:08:29    -4.614579  -0.03  -4.51c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  26 01:19:23    -3.422258  -1.06  -3.52    -2.0000          18
iter:  27 01:20:24    -3.435392  -0.09  -4.13c   -2.0000          11
iter:  28 01:21:25    -3.533331  -0.08  -4.06c   -2.0000          11
iter:  29 01:22:26    -3.620141  +0.03  -4.38c   -2.0000          11
iter:  30 01:23:26    -3.790714  -0.09  -3.76    -2.0000          11
iter:  31 01:24:32    -3.948014  -0.15  -4.78c   -2.0000          12
iter:  32 01:25:39    -4.129906  -0.37  -4.23c   -2.0000          12
iter:  33 01:26:50    -4.289423  -0.56  -4.38c   -2.0000          13
iter:  34 01:28:13    -4.434355  -0.96  -3.29    -2.0000          15
iter:  35 01:29:47    -4.528125  -0.97  -3.49    -2.0000          17
iter:  36 01:31:15    -4.499052  -0.13  -3.54    -2.0000          16
iter:  37 01:32:37    -4.598375  -1.29  -3.39    -2.0000          15
iter:  38 01:34:11    -4.608186  -1.00  -4.50c   -2.0000          17
iter:  39 01:35:34    -4.461986  -0.77  -3.68    -2.0000          15
iter:  40 01:37:13    -4.621215  -1.46  -3.98    -2.0000          18
iter:  41 01:38:08    -4.665937  -0.15  -2.36    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 01:39:20    -4.529223  -1.09  -3.63    -2.0000           6
iter:  43 01:40:16    -4.547258  -0.86  -3.81    -2.0000          10
iter:  44 01:41:05    -4.593299  -1.49  -4.36c   -2.0000           9
iter:  45 01:41:44    -4.598745  -2.26  -3.79    -2.0000           7
iter:  46 01:42:28    -4.600347  -2.75  -4.34c   -2.0000           8
iter:  47 01:43:12    -4.601115c -3.46  -4.23c   -2.0000           8
iter:  48 01:43:51    -4.601254c -3.14  -3.63    -2.0000           7
iter:  49 01:44:13    -4.601387c -3.98  -3.60    -2.0000           4
iter:  50 01:44:46    -4.601417c -4.25  -3.44    -2.0000           6
iter:  51 01:45:03    -4.601443c -4.42  -4.33c   -2.0000           3
iter:  52 01:45:20    -4.601469c -4.41  -4.01c   -2.0000           3
iter:  53 01:45:47    -4.601439c -3.52  -3.41    -2.0000           5
iter:  54 01:46:04    -4.601478c -5.53  -4.39c   -2.0000           3
iter:  55 01:46:09    -4.601479c -5.95  -4.35c   -2.0000           1
iter:  56 01:46:20    -4.601479c -5.43  -4.07c   -2.0000           2
iter:  57 01:46:32    -4.601479c -5.13  -4.24c   -2.0000           2
iter:  58 01:46:37    -4.601480c -6.07c -4.57c   -2.0000           1

Occupied states converged after 92 e/g evaluations
Unoccupied states are not converged.

Converged after 58 iterations.

Dipole moment: (-0.000083, 0.000231, -0.492754) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.687894)
   1 H  ( 0.000000,  0.000000,  0.006189)
   2 H  ( 0.000000,  0.000000,  0.006189)

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

Kinetic:        +10.848638
Potential:       -9.314200
External:        +0.000000
XC:              -6.306904
Entropy (-ST):   +0.000000
Local:           +0.170987
SIC:             +0.000000
--------------------------
Free energy:     -4.601480
Extrapolated:    -4.601480

Spin contamination: 0.021245 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.74320    1.00000    -34.35949    1.00000
    1    -20.37227    1.00000    -20.92986    1.00000
    2    -16.30757    1.00000    -17.35520    1.00000
    3    -13.37116    0.00000    -17.10958    1.00000
    4     -2.80489    0.00000     -3.48287    0.00000
    5     -0.18266    0.00000     -1.55197    1.00000
    6      0.04256    0.00000     -1.36900    0.00000
    7      0.33814    0.00000     -1.12239    0.00000
    8      0.35171    0.00000     -0.24468    0.00000
    9      0.38862    0.00000      0.17211    0.00000
   10      0.40965    0.00000      0.18999    0.00000
   11      0.50350    0.00000      0.27420    0.00000
   12      0.53075    0.00000      0.37087    0.00000
   13      0.76401    0.00000      0.64372    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.483     2.483   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.518     0.148   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.057     0.057   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.262     2.262   0.1% |
PWDescriptor:                                0.534     0.534   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3871.104     0.135   0.0% |
 Apply H:                                    0.479     0.478   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.484     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.081     2.081   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.402     0.402   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3863.559     0.762   0.0% |
  Get Search Direction:                      2.130     2.130   0.1% |
  Inner loop:                             3860.348     4.929   0.1% |
   Energy and gradients:                   339.515     0.343   0.0% |
    Unitary gradients:                       1.064     1.064   0.0% |
    e/g grid calculations:                 338.108     5.310   0.1% |
     Apply H:                              332.798   332.054   8.6% |--|
      HMM T:                                 0.744     0.744   0.0% |
   Unitary matrix:                           0.230     0.230   0.0% |
   Update Kohn-Sham energy:               3515.675     1.115   0.0% |
    Density:                              1735.248     0.019   0.0% |
     Atomic density matrices:                0.418     0.418   0.0% |
     Mix:                                 1456.152  1456.152  37.5% |--------------|
     Multipole moments:                      0.074     0.074   0.0% |
     Pseudo density:                       278.584   278.571   7.2% |--|
      Symmetrize density:                    0.013     0.013   0.0% |
    Hamiltonian:                          1779.312   100.824   2.6% ||
     Atomic:                                 0.157     0.154   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:         39.837    39.837   1.0% |
     Communicate:                           33.283    33.283   0.9% |
     New Kinetic Energy:                     0.494     0.494   0.0% |
     Poisson:                                3.057     3.057   0.1% |
     XC 3D grid:                          1601.660  1601.660  41.3% |----------------|
  Orthonormalize:                            0.318     0.014   0.0% |
   calc_s_matrix:                            0.043     0.043   0.0% |
   inverse-cholesky:                         0.021     0.021   0.0% |
   projections:                              0.190     0.190   0.0% |
   rotate_psi_s:                             0.050     0.050   0.0% |
 Hamiltonian:                                2.547     0.142   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:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.296     2.296   0.1% |
 Orthonormalize:                             0.006     0.000   0.0% |
  Orthonormalize:                            0.006     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.892     0.001   0.0% |
  calc_h_matrix:                             1.878     0.006   0.0% |
   Apply H:                                  1.872     1.868   0.0% |
    HMM T:                                   0.004     0.004   0.0% |
  diagonalize:                               0.010     0.010   0.0% |
  rotate_psi:                                0.003     0.003   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.989     5.989   0.2% |
-------------------------------------------------------------------
Total:                                              3882.629 100.0%

Memory usage: 1.61 GiB
Date: Sun Oct 22 01:46:43 2023
