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

User:   aes38@compute-55
Date:   Sun Oct 22 22:56:24 2023
Arch:   x86_64
Pid:    1856269
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext/cg
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -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 PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 178.31 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
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': 'fr-cg'},
                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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -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: Fletcher-Reeves conj. grad. method
       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: 236.61 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
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 22:56:46    -3.492324  +0.68  -4.16c   -2.0000          11
iter:   2 22:56:51    -3.890387  +0.27  -4.28c   -2.0000           7
iter:   3 22:56:55    -3.990468  -0.07  -2.88    -2.0000           8
iter:   4 22:57:01    -4.058435  -0.50  -4.97c   -2.0000          10
iter:   5 22:57:05    -4.111985  -0.40  -3.10    -2.0000           7
iter:   6 22:57:10    -4.175039  -0.12  -4.67c   -2.0000          10
iter:   7 22:57:16    -4.266889  +0.01  -4.70c   -2.0000          11
iter:   8 22:57:22    -4.378489  -0.01  -4.05c   -2.0000          10
iter:   9 22:57:28    -4.474606  -0.12  -4.68c   -2.0000          11
iter:  10 22:57:35    -4.546776  -0.31  -5.00c   -2.0000          12
iter:  11 22:57:41    -4.599165  -0.54  -3.83    -2.0000          11
iter:  12 22:57:47    -4.635000  -0.73  -3.89    -2.0000          11
iter:  13 22:57:55    -4.661012  -0.82  -4.41c   -2.0000          11
iter:  14 22:58:00    -4.680919  -0.81  -4.47c   -2.0000          11
iter:  15 22:58:06    -4.695312  -0.84  -4.18c   -2.0000          11
iter:  16 22:58:12    -4.705375  -1.01  -3.24    -2.0000          11
iter:  17 22:58:18    -4.712491  -1.30  -3.69    -2.0000          10
iter:  18 22:58:24    -4.717154  -1.58  -4.15c   -2.0000           9
iter:  19 22:58:29    -4.720069  -1.69  -3.81    -2.0000           9
iter:  20 22:58:34    -4.722096  -1.74  -4.21c   -2.0000           9
iter:  21 22:58:40    -4.723635c -1.81  -4.63c   -2.0000          10
iter:  22 22:58:45    -4.724797c -1.92  -4.29c   -2.0000           8
iter:  23 22:58:51    -4.725660c -2.09  -4.79c   -2.0000          11
iter:  24 22:58:55    -4.726288c -2.30  -4.37c   -2.0000           6
iter:  25 22:59:00    -4.726718c -2.48  -4.05c   -2.0000           9
iter:  26 22:59:02    -4.727006c -2.64  -3.74    -2.0000           5
iter:  27 22:59:06    -4.727212c -2.77  -4.16c   -2.0000           7
iter:  28 22:59:11    -4.727368c -2.83  -4.30c   -2.0000           8
iter:  29 22:59:13    -4.727490c -2.88  -4.37c   -2.0000           5
iter:  30 22:59:18    -4.727586c -3.03  -4.80c   -2.0000           8
iter:  31 22:59:21    -4.727661c -3.21  -3.86    -2.0000           5
iter:  32 22:59:25    -4.727720c -3.32  -3.99    -2.0000           8
iter:  33 22:59:28    -4.727767c -3.38  -3.48    -2.0000           5
iter:  34 22:59:31    -4.727804c -3.45  -3.15    -2.0000           5
iter:  35 22:59:35    -4.727834c -3.52  -3.88    -2.0000           7
iter:  36 22:59:38    -4.727858c -3.60  -4.73c   -2.0000           6
iter:  37 22:59:42    -4.727877c -3.73  -3.80    -2.0000           7
iter:  38 22:59:45    -4.727892c -3.91  -3.30    -2.0000           5
iter:  39 22:59:47    -4.727902c -4.08  -3.56    -2.0000           5
iter:  40 22:59:48    -4.727909c -4.22  -3.88    -2.0000           1
iter:  41 22:59:53    -4.727914c -4.34  -4.32c   -2.0000           8
iter:  42 22:59:53    -4.727918c -4.45  -4.05c   -2.0000           1
iter:  43 22:59:56    -4.727920c -4.59  -2.92    -2.0000           5
iter:  44 22:59:57    -4.727922c -4.77  -4.18c   -2.0000           1
iter:  45 23:00:01    -4.727924c -4.92  -2.79    -2.0000           7
iter:  46 23:00:02    -4.727925c -5.06  -4.34c   -2.0000           1
iter:  47 23:00:02    -4.727925c -5.21  -4.43c   -2.0000           1
iter:  48 23:00:06    -4.727926c -5.37  -4.64c   -2.0000           6
iter:  49 23:00:06    -4.727926c -5.46  -4.53c   -2.0000           1
iter:  50 23:00:07    -4.727927c -5.54  -4.64c   -2.0000           1
iter:  51 23:00:08    -4.727927c -5.68  -4.72c   -2.0000           1
iter:  52 23:00:12    -4.727927c -5.82  -2.50    -2.0000           7
iter:  53 23:00:13    -4.727927c -5.92  -4.78c   -2.0000           1
iter:  54 23:00:14    -4.727927c -6.00c -4.87c   -2.0000           1

Occupied states converged after 391 e/g evaluations
Unoccupied states are not converged.

Converged after 54 iterations.

Dipole moment: (-0.000095, -0.000071, -0.496431) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.684967)
   1 H  ( 0.000000,  0.000000,  0.006215)
   2 H  ( 0.000000,  0.000000,  0.006215)

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

Kinetic:        +11.852571
Potential:      -10.569642
External:        +0.000000
XC:              -6.349102
Entropy (-ST):   +0.000000
Local:           +0.338245
SIC:             +0.000000
--------------------------
Free energy:     -4.727927
Extrapolated:    -4.727927

Spin contamination: 0.021268 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.78439    1.00000    -34.40076    1.00000
    1    -20.42948    1.00000    -20.98891    1.00000
    2    -16.36613    1.00000    -17.41014    1.00000
    3    -13.43931    0.00000    -17.17136    1.00000
    4     -2.93801    0.00000     -3.94752    0.00000
    5     -0.42046    0.00000     -1.60857    1.00000
    6      0.36442    0.00000     -1.54743    0.00000
    7      0.41710    0.00000     -0.55486    0.00000
    8      0.63238    0.00000     -0.28586    0.00000
    9      0.74152    0.00000      0.11114    0.00000
   10      0.79776    0.00000      0.24197    0.00000
   11      0.87262    0.00000      0.28985    0.00000
   12      0.89093    0.00000      0.29559    0.00000
   13      1.42202    0.00000      0.31649    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.029     0.029   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.475     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.042     0.042   0.0% |
 Hartree integrate/restrict:                 0.014     0.014   0.0% |
 Poisson:                                    0.104     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 0.311     0.311   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 226.824     0.174   0.1% |
 Apply hamiltonian:                          0.063     0.063   0.0% |
 Density:                                    0.029     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.005     0.005   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 225.807     3.139   1.4% ||
  Get Search Direction:                      6.052     6.052   2.6% ||
  Inner loop:                              215.692     7.139   3.1% ||
   Energy and gradients:                    17.346     1.263   0.5% |
    Unitary gradients:                       3.094     3.094   1.3% ||
    e/g grid calculations:                  12.989     1.066   0.5% |
     Apply hamiltonian:                     11.923    11.923   5.1% |-|
   Unitary matrix:                           0.176     0.176   0.1% |
   Update Kohn-Sham energy:                191.032     0.018   0.0% |
    Density:                                 8.301     0.009   0.0% |
     Atomic density matrices:                0.784     0.784   0.3% |
     Mix:                                    6.212     6.212   2.7% ||
     Multipole moments:                      0.175     0.175   0.1% |
     Pseudo density:                         1.121     1.113   0.5% |
      Symmetrize density:                    0.008     0.008   0.0% |
    Hamiltonian:                           182.714     0.467   0.2% |
     Atomic:                                 0.088     0.087   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.139     0.139   0.1% |
     Communicate:                           14.144    14.144   6.1% |-|
     Hartree integrate/restrict:             6.002     6.002   2.6% ||
     New Kinetic Energy:                     3.486     3.486   1.5% ||
     Poisson:                               38.896     1.517   0.7% |
      Communicate from 1D:                   9.057     9.057   3.9% |-|
      Communicate from 2D:                   6.807     6.807   2.9% ||
      Communicate to 1D:                     6.981     6.981   3.0% ||
      Communicate to 2D:                     8.126     8.126   3.5% ||
      FFT 1D:                                2.119     2.119   0.9% |
      FFT 2D:                                4.288     4.288   1.8% ||
     XC 3D grid:                           118.740   118.740  51.1% |-------------------|
     vbar:                                   0.752     0.752   0.3% |
  Orthonormalize:                            0.924     0.025   0.0% |
   calc_s_matrix:                            0.175     0.175   0.1% |
   inverse-cholesky:                         0.188     0.188   0.1% |
   projections:                              0.017     0.017   0.0% |
   rotate_psi_s:                             0.519     0.519   0.2% |
 Hamiltonian:                                0.731     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.019     0.019   0.0% |
  New Kinetic Energy:                        0.019     0.019   0.0% |
  Poisson:                                   0.181     0.004   0.0% |
   Communicate from 1D:                      0.048     0.048   0.0% |
   Communicate from 2D:                      0.042     0.042   0.0% |
   Communicate to 1D:                        0.022     0.022   0.0% |
   Communicate to 2D:                        0.049     0.049   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.473     0.473   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.020     0.000   0.0% |
  Orthonormalize:                            0.019     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.971     4.971   2.1% ||
-------------------------------------------------------------------
Total:                                               232.301 100.0%

Memory usage: 418.29 MiB
Date: Sun Oct 22 23:00:16 2023
