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

User:   aes38@compute-52
Date:   Mon Oct  2 15:12:23 2023
Arch:   x86_64
Pid:    3974773
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fifthext
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 /users/home/aes38/Rydberg/new/water/Real/fifthext/mixed.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 0. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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: 178.96 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}
  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: 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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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 

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: 237.54 MiB
  Calculator: 28.13 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.49 MiB
      Arrays: 7.64 MiB
      XC: 0.85 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

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 15:13:20    -7.278368  -0.69  -4.29c   +0.0000           5
iter:   2 15:13:27    -7.284988  -1.56  -4.93c   +0.0000           5
iter:   3 15:13:32    -7.285262  -0.96  -4.65c   +0.0000           4
iter:   4 15:13:36    -7.284664c -0.43  -4.57c   +0.0000           3
iter:   5 15:13:41    -7.285664c -0.97  -4.85c   +0.0000           3
iter:   6 15:13:44    -7.285962c -1.62  -4.89c   +0.0000           2
iter:   7 15:13:48    -7.286062c -2.43  -5.15c   -0.0000           3
iter:   8 15:13:51    -7.285980c -1.44  -4.97c   -0.0000           2
iter:   9 15:13:52    -7.286083c -2.86  -3.94    -0.0000           1
iter:  10 15:13:54    -7.286089c -3.21  -4.20c   -0.0000           1
iter:  11 15:13:55    -7.286089c -2.98  -4.26c   -0.0000           1
iter:  12 15:13:57    -7.286080c -2.34  -4.25c   -0.0000           1
iter:  13 15:13:59    -7.286093c -3.93  -4.65c   -0.0000           1
iter:  14 15:14:00    -7.286093c -4.90  -4.98c   -0.0000           1
iter:  15 15:14:02    -7.286093c -4.25  -4.87c   -0.0000           1
iter:  16 15:14:03    -7.286092c -3.57  -4.84c   -0.0000           1
iter:  17 15:14:05    -7.286093c -4.93  -5.07c   -0.0000           1
iter:  18 15:14:07    -7.286093c -6.03c -5.67c   -0.0000           1

Occupied states converged after 44 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:14:07  -14.041597     8.2e-01
iter:   2  15:14:07  -14.060476     5.5e-01
iter:   3  15:14:08  -14.058679     6.1e+00
iter:   4  15:14:08  -14.063154     1.9e+00
iter:   5  15:14:08  -14.060794     7.6e+00
iter:   6  15:14:09  -14.061913     2.9e+00
iter:   7  15:14:09  -14.061397     4.1e+00
iter:   8  15:14:10  -14.047613     3.8e+01
iter:   9  15:14:10  -14.056828     1.6e+01
iter:  10  15:14:10  -14.062815     9.0e-01
iter:  11  15:14:11  -14.063421     1.4e-01
iter:  12  15:14:11  -14.062959     2.3e+00
iter:  13  15:14:12  -14.062424     4.8e+00
iter:  14  15:14:12  -14.063963     2.5e-01
iter:  15  15:14:12  -14.064007     5.1e-02
iter:  16  15:14:13  -14.063822     3.0e-01
iter:  17  15:14:13  -14.063594     6.4e-01
iter:  18  15:14:13  -14.061571     6.0e+00
iter:  19  15:14:14  -14.063769     7.7e-02
iter:  20  15:14:14  -14.063861     2.8e-02
iter:  21  15:14:15  -14.063897     4.2e-01
iter:  22  15:14:15  -14.063899     6.0e-01
iter:  23  15:14:15  -14.063460     2.0e+00
iter:  24  15:14:16  -14.064076     2.6e-02
iter:  25  15:14:16  -14.063929     2.3e-01
iter:  26  15:14:16  -14.063664     4.9e-01
iter:  27  15:14:17  -14.062775     2.6e+00
iter:  28  15:14:17  -14.063622     1.2e-01
iter:  29  15:14:17  -14.063761     6.0e-02
iter:  30  15:14:18  -14.063835     2.9e-01
iter:  31  15:14:18  -14.063782     7.5e-01
iter:  32  15:14:19  -14.063491     1.6e+00
iter:  33  15:14:19  -14.064007     2.5e-02
iter:  34  15:14:19  -14.063913     1.2e-01
iter:  35  15:14:20  -14.063690     2.4e-01
iter:  36  15:14:20  -14.061582     5.6e+00
iter:  37  15:14:20  -14.063408     2.0e-01
iter:  38  15:14:21  -14.063501     4.6e-02
iter:  39  15:14:21  -14.063435     3.0e-01
iter:  40  15:14:22  -14.063137     1.2e+00
iter:  41  15:14:22  -14.063458     1.5e-01
iter:  42  15:14:22  -14.063479     1.3e-02
iter:  43  15:14:23  -14.063394     6.3e-02
iter:  44  15:14:23  -14.063022     8.5e-01
iter:  45  15:14:23  -14.063258     1.3e-01
iter:  46  15:14:24  -14.063292     4.2e-03
iter:  47  15:14:24  -14.063272     2.9e-02
iter:  48  15:14:25  -14.063240     1.1e-01
iter:  49  15:14:25  -14.062870     1.2e+00
iter:  50  15:14:25  -14.063270     1.1e-02
iter:  51  15:14:26  -14.063269     4.4e-03
iter:  52  15:14:26  -14.063217     8.7e-02
iter:  53  15:14:26  -14.063189     6.7e-02
iter:  54  15:14:27  -14.062917     6.3e-01
iter:  55  15:14:27  -14.063138     6.9e-03
iter:  56  15:14:28  -14.063141     1.5e-02
iter:  57  15:14:28  -14.063111     4.0e-02
iter:  58  15:14:28  -14.062996     2.4e-01
iter:  59  15:14:29  -14.063047     1.0e-02
iter:  60  15:14:29  -14.063035     5.1e-03
iter:  61  15:14:29  -14.062999     7.7e-03
iter:  62  15:14:30  -14.062894     1.8e-01
iter:  63  15:14:30  -14.062951     2.4e-02
iter:  64  15:14:31  -14.062951     2.7e-03
iter:  65  15:14:31  -14.062937     4.4e-03
iter:  66  15:14:31  -14.062851     1.7e-01
iter:  67  15:14:32  -14.062895     1.2e-02
iter:  68  15:14:32  -14.062897     1.4e-03
iter:  69  15:14:32  -14.062888     5.6e-03
iter:  70  15:14:33  -14.062852     6.0e-02
iter:  71  15:14:33  -14.062857     1.7e-02
iter:  72  15:14:34  -14.062857     2.2e-03
iter:  73  15:14:34  -14.062853     5.4e-03
iter:  74  15:14:34  -14.062844     2.2e-02
iter:  75  15:14:35  -14.062827     5.7e-02
iter:  76  15:14:35  -14.062851     7.6e-04
iter:  77  15:14:35  -14.062851     2.7e-04

Unoccupied orbitals converged after 77 iterations

Converged after 18 iterations.

Dipole moment: (0.000006, -0.000001, 0.384887) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.545136)
   1 H  ( 0.000000,  0.000000, -0.020528)
   2 H  ( 0.000000,  0.000000, -0.020528)

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

Kinetic:        +17.001253
Potential:      -13.981271
External:        +0.000000
XC:             -10.644147
Entropy (-ST):   +0.000000
Local:           +0.338071
SIC:             +0.000000
--------------------------
Free energy:     -7.286093
Extrapolated:    -7.286093

Spin contamination: 0.878205 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.36546    1.00000    -31.59714    1.00000
    1    -17.77557    1.00000    -18.18873    1.00000
    2    -12.94336    0.00000    -17.04986    1.00000
    3    -12.15022    1.00000    -12.66909    1.00000
    4     -2.80651    1.00000     -1.98372    0.00000
    5     -1.16017    0.00000     -0.23225    0.00000
    6     -0.44302    0.00000      0.13223    0.00000
    7     -0.32329    0.00000      0.32854    0.00000
    8     -0.03170    0.00000      0.46889    0.00000
    9      0.16243    0.00000      0.56426    0.00000
   10      0.36822    0.00000      0.76056    0.00000
   11      0.39330    0.00000      0.76789    0.00000
   12      0.43220    0.00000      0.78022    0.00000
   13      0.43232    0.00000      0.81213    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.020     0.020   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.189     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:                                0.201     0.201   0.1% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.097     0.004   0.0% |
  Communicate from 1D:                       0.021     0.021   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.872     0.872   0.6% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                  92.039     0.185   0.1% |
 Apply hamiltonian:                          0.138     0.138   0.1% |
 Density:                                    0.020     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.017     0.017   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                  90.629     2.087   1.5% ||
  Get Search Direction:                     17.642    17.642  13.1% |----|
  Gradient unoccupied orbitals:             14.518     2.522   1.9% ||
   Apply hamiltonian:                       10.803    10.803   8.0% |--|
   Orthonormalize:                           1.192     0.032   0.0% |
    calc_s_matrix:                           0.223     0.223   0.2% |
    inverse-cholesky:                        0.170     0.170   0.1% |
    projections:                             0.022     0.022   0.0% |
    rotate_psi_s:                            0.745     0.745   0.6% |
  Inner loop:                               56.097     1.219   0.9% |
   Energy and gradients:                     6.617     0.148   0.1% |
    Unitary gradients:                       0.309     0.309   0.2% |
    e/g grid calculations:                   6.160     0.119   0.1% |
     Apply hamiltonian:                      6.041     6.041   4.5% |-|
   Unitary matrix:                           0.026     0.026   0.0% |
   Update Kohn-Sham energy:                 48.234     0.002   0.0% |
    Density:                                 0.966     0.001   0.0% |
     Atomic density matrices:                0.104     0.104   0.1% |
     Mix:                                    0.707     0.707   0.5% |
     Multipole moments:                      0.008     0.008   0.0% |
     Pseudo density:                         0.146     0.145   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                            47.266     0.052   0.0% |
     Atomic:                                 0.012     0.012   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.016     0.016   0.0% |
     Communicate:                            3.957     3.957   2.9% ||
     Hartree integrate/restrict:             0.672     0.672   0.5% |
     New Kinetic Energy:                     0.356     0.356   0.3% |
     Poisson:                                3.942     0.176   0.1% |
      Communicate from 1D:                   0.861     0.861   0.6% |
      Communicate from 2D:                   0.713     0.713   0.5% |
      Communicate to 1D:                     0.685     0.685   0.5% |
      Communicate to 2D:                     0.798     0.798   0.6% |
      FFT 1D:                                0.239     0.239   0.2% |
      FFT 2D:                                0.470     0.470   0.3% |
     XC 3D grid:                            38.184    38.184  28.3% |----------|
     vbar:                                   0.076     0.076   0.1% |
  Orthonormalize:                            0.286     0.008   0.0% |
   calc_s_matrix:                            0.054     0.054   0.0% |
   inverse-cholesky:                         0.044     0.044   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.174     0.174   0.1% |
 Hamiltonian:                                1.049     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:                               0.094     0.094   0.1% |
  Hartree integrate/restrict:                0.015     0.015   0.0% |
  New Kinetic Energy:                        0.007     0.007   0.0% |
  Poisson:                                   0.086     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.844     0.844   0.6% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.018     0.000   0.0% |
  Orthonormalize:                            0.018     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   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:                                      41.830    41.830  31.0% |-----------|
-------------------------------------------------------------------
Total:                                               135.080 100.0%

Memory usage: 484.77 MiB
Date: Mon Oct  2 15:14:38 2023
