
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-76
Date:   Mon Aug 21 10:31:44 2023
Arch:   x86_64
Pid:    675704
CWD:    /users/home/aes38/Rydberg/new/water/Real/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
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: 319.20 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

Input parameters:
  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}

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: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 319.20 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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
                         energy  eigst   dens
iter:   1 10:34:00    -6.816935  +0.65  -5.42c   -2.0000
iter:   2 10:34:50    -7.244094  -0.10  -4.95c   -2.0000
iter:   3 10:35:35    -7.311495  -0.63  -4.93c   -2.0000
iter:   4 10:36:21    -7.364976  -0.76  -5.14c   -2.0000
iter:   5 10:37:05    -7.350514  +0.45  -5.25c   -2.0000
iter:   6 10:37:43    -7.397782  +0.07  -4.73c   -2.0000
iter:   7 10:38:21    -7.404632  -0.52  -5.06c   -2.0000
iter:   8 10:38:58    -7.403345  -0.00  -5.16c   -2.0000
iter:   9 10:39:31    -7.406237c -2.24  -4.85c   -2.0000
iter:  10 10:40:03    -7.406254c -1.61  -4.84c   -2.0000
iter:  11 10:40:35    -7.406149c -1.01  -4.63c   -2.0000
iter:  12 10:41:07    -7.404021c -0.08  -4.77c   -2.0000
iter:  13 10:41:40    -7.406425c -2.01  -5.12c   -2.0000
iter:  14 10:41:59    -7.406457c -3.02  -4.26c   -2.0000
iter:  15 10:42:31    -7.406457c -2.21  -5.10c   -2.0000
iter:  16 10:42:50    -7.406388c -1.50  -3.99    -2.0000
iter:  17 10:43:10    -7.406473c -3.17  -4.49c   -2.0000
iter:  18 10:43:29    -7.406476c -4.50  -5.00c   -2.0000
iter:  19 10:43:49    -7.406476c -3.85  -4.75c   -2.0000
iter:  20 10:44:10    -7.406476c -3.73  -4.73c   -2.0000
iter:  21 10:44:29    -7.406472c -2.87  -4.57c   -2.0000
iter:  22 10:44:50    -7.406476c -5.14  -4.87c   -2.0000
iter:  23 10:45:10    -7.406476c -6.27  -5.70c   -2.0000
iter:  24 10:45:31    -7.406476c -5.03  -5.14c   -2.0000
iter:  25 10:45:50    -7.406476c -3.93  -5.22c   -2.0000
iter:  26 10:46:09    -7.406476c -5.42  -5.54c   -2.0000
iter:  27 10:46:28    -7.406476c -6.54  -6.10c   -2.0000
iter:  28 10:46:48    -7.406476c -5.69  -5.62c   -2.0000
iter:  29 10:47:09    -7.406476c -5.57  -5.80c   -2.0000
iter:  30 10:47:28    -7.406476c -4.89  -5.52c   -2.0000
iter:  31 10:47:48    -7.406476c -7.36  -5.94c   -2.0000
iter:  32 10:48:09    -7.406476c -6.82  -6.26c   -2.0000
iter:  33 10:48:29    -7.406476c -6.29  -5.98c   -2.0000
iter:  34 10:48:49    -7.406476c -5.20  -5.87c   -2.0000
iter:  35 10:49:08    -7.406476c -7.44c -6.08c   -2.0000

Occupied states converged after 90 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:49:15  -11.261998     1.3e+00
iter:   2  10:49:25  -11.311342     3.4e+00
iter:   3  10:49:36  -11.318831     7.3e+00
iter:   4  10:49:47  -11.327792     5.7e+00
iter:   5  10:49:58  -11.310004     8.6e+01
iter:   6  10:50:09  -11.319663     4.2e+01
iter:   7  10:50:19  -11.348250     3.9e+00
iter:   8  10:50:30  -11.364552     1.6e+01
iter:   9  10:50:40  -11.348130     1.2e+02
iter:  10  10:50:50  -11.401611     7.4e+00
iter:  11  10:51:01  -11.415287     6.9e+00
iter:  12  10:51:11  -11.431563     2.8e+00
iter:  13  10:51:21  -11.426326     5.4e+01
iter:  14  10:51:31  -11.446365     3.9e+00
iter:  15  10:51:42  -11.450035     8.9e-01
iter:  16  10:51:52  -11.454408     1.6e+00
iter:  17  10:52:01  -11.461879     4.0e+00
iter:  18  10:52:12  -11.441677     6.7e+01
iter:  19  10:52:22  -11.467357     7.5e-01
iter:  20  10:52:32  -11.468181     1.2e-01
iter:  21  10:52:43  -11.471342     1.5e+00
iter:  22  10:52:54  -11.471998     4.3e+00
iter:  23  10:53:04  -11.473565     4.4e-01
iter:  24  10:53:14  -11.473880     1.3e-01
iter:  25  10:53:24  -11.473885     3.4e-01
iter:  26  10:53:34  -11.473122     1.0e+00
iter:  27  10:53:44  -11.473025     9.2e-02
iter:  28  10:53:55  -11.472640     7.8e-02
iter:  29  10:54:06  -11.471565     1.3e-01
iter:  30  10:54:16  -11.468919     2.3e+00
iter:  31  10:54:27  -11.469560     2.3e-01
iter:  32  10:54:37  -11.469473     2.8e-02
iter:  33  10:54:48  -11.468889     1.3e-01
iter:  34  10:54:58  -11.468217     2.0e-01
iter:  35  10:55:09  -11.467033     1.4e+00
iter:  36  10:55:20  -11.467806     4.5e-02
iter:  37  10:55:29  -11.468009     1.2e-02
iter:  38  10:55:40  -11.468500     7.4e-02
iter:  39  10:55:51  -11.468739     5.8e-01
iter:  40  10:56:00  -11.469425     1.0e-01
iter:  41  10:56:11  -11.469654     8.2e-02
iter:  42  10:56:22  -11.469884     4.3e-02
iter:  43  10:56:32  -11.468969     1.7e+00
iter:  44  10:56:43  -11.469479     9.2e-02
iter:  45  10:56:54  -11.469373     6.2e-02
iter:  46  10:57:03  -11.469063     1.6e-01
iter:  47  10:57:14  -11.468484     2.9e-01
iter:  48  10:57:24  -11.468015     3.1e-01
iter:  49  10:57:35  -11.468134     1.9e-02
iter:  50  10:57:45  -11.468115     7.1e-02
iter:  51  10:57:55  -11.468089     8.2e-02
iter:  52  10:58:05  -11.468077     1.1e-01
iter:  53  10:58:16  -11.468179     2.0e-02
iter:  54  10:58:27  -11.468373     2.2e-02
iter:  55  10:58:38  -11.468565     3.5e-02
iter:  56  10:58:48  -11.469007     1.1e-01
iter:  57  10:58:59  -11.469165     3.2e-02
iter:  58  10:59:10  -11.469261     3.1e-02
iter:  59  10:59:20  -11.469446     2.7e-02
iter:  60  10:59:31  -11.469534     3.4e-02
iter:  61  10:59:41  -11.469531     1.6e-02
iter:  62  10:59:51  -11.469454     6.7e-02
iter:  63  11:00:02  -11.469381     3.6e-02
iter:  64  11:00:13  -11.469334     2.1e-02
iter:  65  11:00:23  -11.469106     1.1e-01
iter:  66  11:00:33  -11.469041     7.2e-03
iter:  67  11:00:43  -11.468950     1.3e-02
iter:  68  11:00:53  -11.468682     6.9e-02
iter:  69  11:01:03  -11.468548     2.9e-02
iter:  70  11:01:15  -11.468562     8.7e-03
iter:  71  11:01:25  -11.468482     2.0e-02
iter:  72  11:01:36  -11.468437     3.1e-02
iter:  73  11:01:46  -11.468434     7.7e-03
iter:  74  11:01:57  -11.468397     4.8e-03
iter:  75  11:02:07  -11.468375     7.5e-03
iter:  76  11:02:17  -11.468242     2.8e-01
iter:  77  11:02:28  -11.468359     8.9e-03
iter:  78  11:02:38  -11.468384     1.2e-03
iter:  79  11:02:50  -11.468427     8.7e-03
iter:  80  11:03:01  -11.468480     2.0e-02
iter:  81  11:03:11  -11.468519     7.9e-03
iter:  82  11:03:22  -11.468561     1.7e-03
iter:  83  11:03:33  -11.468599     3.3e-03
iter:  84  11:03:43  -11.468641     6.2e-02
iter:  85  11:03:53  -11.468659     5.6e-03
iter:  86  11:04:03  -11.468654     9.6e-04
iter:  87  11:04:13  -11.468645     3.2e-03
iter:  88  11:04:24  -11.468626     1.2e-02
iter:  89  11:04:34  -11.468619     3.3e-03
iter:  90  11:04:45  -11.468616     6.4e-04
iter:  91  11:04:55  -11.468610     1.4e-03
iter:  92  11:05:05  -11.468601     8.8e-03
iter:  93  11:05:15  -11.468589     1.7e-02
iter:  94  11:05:25  -11.468595     2.3e-03
iter:  95  11:05:35  -11.468598     4.8e-03
iter:  96  11:05:46  -11.468608     1.4e-02
iter:  97  11:05:56  -11.468618     2.7e-02
iter:  98  11:06:06  -11.468637     1.0e-02
iter:  99  11:06:17  -11.468695     1.6e-02
iter: 100  11:06:28  -11.468753     3.1e-02
iter: 101  11:06:38  -11.468854     2.1e-01
iter: 102  11:06:48  -11.468364     8.1e-01
iter: 103  11:06:59  -11.466959     1.6e+00
iter: 104  11:07:09  -11.467261     9.7e-01
iter: 105  11:07:19  -11.466930     1.1e+00
iter: 106  11:07:29  -11.465325     7.7e+00
iter: 107  11:07:39  -11.463602     9.1e+00
iter: 108  11:07:50  -11.466553     3.6e+00
iter: 109  11:08:01  -11.466971     5.3e-01
iter: 110  11:08:11  -11.466601     1.0e+00
iter: 111  11:08:22  -11.456350     2.5e+01
iter: 112  11:08:32  -11.466142     9.2e-01
iter: 113  11:08:43  -11.466835     1.8e-01
iter: 114  11:08:53  -11.466016     3.2e-01
iter: 115  11:09:03  -11.462495     7.4e+00
iter: 116  11:09:13  -11.463709     1.4e+00
iter: 117  11:09:23  -11.462107     4.9e-01
iter: 118  11:09:33  -11.459255     1.1e+00
iter: 119  11:09:43  -11.454478     3.0e+00
iter: 120  11:09:54  -11.442312     8.6e+00
iter: 121  11:10:05  -11.447042     4.5e-01
iter: 122  11:10:16  -11.449870     3.7e-01
iter: 123  11:10:26  -11.447752     3.1e+00
iter: 124  11:10:37  -11.442822     2.8e+00
iter: 125  11:10:47  -11.443764     9.3e-01
iter: 126  11:10:57  -11.444256     1.4e+00
iter: 127  11:11:08  -11.440915     1.7e+00
iter: 128  11:11:18  -11.406973     8.2e+01
iter: 129  11:11:27  -11.434682     4.2e+00
iter: 130  11:11:38  -11.438875     6.8e+00
iter: 131  11:11:49  -11.439242     4.4e-02
iter: 132  11:11:59  -11.438632     9.0e-01
iter: 133  11:12:10  -11.437148     3.3e+00
iter: 134  11:12:20  -11.436070     1.5e+00
iter: 135  11:12:30  -11.433569     3.5e+00
iter: 136  11:12:40  -11.435188     1.8e-01
iter: 137  11:12:50  -11.435391     5.5e-02
iter: 138  11:13:01  -11.434886     1.8e-01
iter: 139  11:13:12  -11.434519     8.1e-02
iter: 140  11:13:23  -11.433638     1.5e+00
iter: 141  11:13:33  -11.434014     2.8e-02
iter: 142  11:13:43  -11.434119     2.5e-02
iter: 143  11:13:53  -11.434221     4.6e-02
iter: 144  11:14:04  -11.433746     2.1e+00
iter: 145  11:14:14  -11.434428     1.9e-01
iter: 146  11:14:24  -11.434489     1.9e-02
iter: 147  11:14:35  -11.434446     9.3e-02
iter: 148  11:14:44  -11.434200     7.8e-01
iter: 149  11:14:55  -11.434360     1.8e-01
iter: 150  11:15:06  -11.434330     2.4e-02
iter: 151  11:15:16  -11.434147     5.4e-02
iter: 152  11:15:27  -11.433685     4.6e-01
iter: 153  11:15:37  -11.433512     1.6e-01
iter: 154  11:15:48  -11.433357     2.5e-02
iter: 155  11:15:58  -11.433168     3.1e-02
iter: 156  11:16:09  -11.432709     2.0e-01
iter: 157  11:16:19  -11.432507     1.5e-01
iter: 158  11:16:31  -11.432632     6.7e-03
iter: 159  11:16:41  -11.432635     1.7e-02
iter: 160  11:16:52  -11.432571     2.3e-02
iter: 161  11:17:02  -11.431954     1.1e+00
iter: 162  11:17:12  -11.432326     6.1e-02
iter: 163  11:17:22  -11.432306     2.8e-03
iter: 164  11:17:33  -11.432113     5.7e-02
iter: 165  11:17:43  -11.431987     6.4e-02
iter: 166  11:17:53  -11.431648     7.3e-01
iter: 167  11:18:04  -11.431909     1.1e-02
iter: 168  11:18:15  -11.431936     2.7e-03
iter: 169  11:18:26  -11.432023     5.2e-03
iter: 170  11:18:36  -11.432075     6.8e-02
iter: 171  11:18:46  -11.432168     2.6e-02
iter: 172  11:18:56  -11.432299     1.1e-02
iter: 173  11:19:06  -11.432379     9.3e-02
iter: 174  11:19:17  -11.432404     1.1e-02
iter: 175  11:19:27  -11.432411     5.4e-03
iter: 176  11:19:37  -11.432433     8.2e-03
iter: 177  11:19:47  -11.432438     4.2e-02
iter: 178  11:19:58  -11.432452     5.5e-03
iter: 179  11:20:08  -11.432447     2.1e-03
iter: 180  11:20:18  -11.432438     2.4e-03
iter: 181  11:20:28  -11.432422     2.8e-03
iter: 182  11:20:39  -11.432302     1.7e-01
iter: 183  11:20:49  -11.432384     2.6e-03
iter: 184  11:20:59  -11.432385     1.1e-03
iter: 185  11:21:10  -11.432371     3.1e-03
iter: 186  11:21:20  -11.432337     3.6e-02
iter: 187  11:21:31  -11.432327     7.7e-03
iter: 188  11:21:42  -11.432308     2.0e-03
iter: 189  11:21:52  -11.432287     5.5e-03
iter: 190  11:22:02  -11.432277     4.2e-03
iter: 191  11:22:12  -11.432284     5.8e-04
iter: 192  11:22:23  -11.432288     5.1e-04
iter: 193  11:22:34  -11.432288     6.6e-04
iter: 194  11:22:45  -11.432280     4.4e-03
iter: 195  11:22:56  -11.432272     1.7e-03
iter: 196  11:23:07  -11.432257     6.6e-04
iter: 197  11:23:17  -11.432240     1.4e-03
iter: 198  11:23:27  -11.432221     2.7e-03
iter: 199  11:23:38  -11.432224     4.3e-04

Unoccupied orbitals converged after 199 iterations

Converged after 35 iterations.

Dipole moment: (-0.000000, 0.000000, 0.264644) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.727724)
   1 H  ( 0.000000,  0.000000, -0.013365)
   2 H  ( 0.000000,  0.000000, -0.013365)

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

Kinetic:        +18.869071
Potential:      -17.711300
External:        +0.000000
XC:              -8.884556
Entropy (-ST):   +0.000000
Local:           +0.320309
SIC:             +0.000000
--------------------------
Free energy:     -7.406476
Extrapolated:    -7.406476

Spin contamination: 0.007928 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.48520    1.00000    -31.32101    1.00000
    1    -17.24293    1.00000    -18.02380    1.00000
    2    -13.72418    1.00000    -14.61676    1.00000
    3    -10.68736    0.00000    -14.60852    1.00000
    4     -1.57432    0.00000     -3.01019    1.00000
    5      0.12645    0.00000     -1.23956    0.00000
    6      0.27957    0.00000     -0.47474    0.00000
    7      0.42118    0.00000     -0.44741    0.00000
    8      0.48103    0.00000     -0.07648    0.00000
    9      0.66241    0.00000      0.17396    0.00000
   10      0.77266    0.00000      0.38709    0.00000
   11      0.77924    0.00000      0.38758    0.00000
   12      0.79152    0.00000      0.44200    0.00000
   13      0.89054    0.00000      0.50394    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.331     0.331   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.776     0.017   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:                                0.127     0.127   0.0% |
 Hartree integrate/restrict:                 0.174     0.174   0.0% |
 Poisson:                                    0.665     0.034   0.0% |
  Communicate from 1D:                       0.100     0.100   0.0% |
  Communicate from 2D:                       0.087     0.087   0.0% |
  Communicate to 1D:                         0.116     0.116   0.0% |
  Communicate to 2D:                         0.133     0.133   0.0% |
  FFT 1D:                                    0.064     0.064   0.0% |
  FFT 2D:                                    0.130     0.130   0.0% |
 XC 3D grid:                                 2.786     2.786   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3107.645     4.151   0.1% |
 Apply hamiltonian:                          1.290     1.290   0.0% |
 Direct Minimisation step:                3095.873   198.463   6.4% |--|
  Get Search Direction:                   2066.113  2066.113  66.1% |-------------------------|
  Gradient unoccupied orbitals:            273.724    53.652   1.7% ||
   Apply hamiltonian:                      193.642   193.642   6.2% |-|
   Orthonormalize:                          26.431     0.090   0.0% |
    calc_s_matrix:                           4.205     4.205   0.1% |
    inverse-cholesky:                       15.542    15.542   0.5% |
    projections:                             0.079     0.079   0.0% |
    rotate_psi_s:                            6.514     6.514   0.2% |
  Inner loop:                              552.691    13.189   0.4% |
   Energy and gradients:                   142.639     0.829   0.0% |
    Unitary gradients:                      11.844    11.844   0.4% |
    e/g grid calculations:                 129.967     0.754   0.0% |
     Apply hamiltonian:                    129.213   129.213   4.1% |-|
   Unitary matrix:                           0.093     0.093   0.0% |
   Update Kohn-Sham energy:                396.770     0.018   0.0% |
    Density:                                32.956     0.003   0.0% |
     Atomic density matrices:                3.945     3.945   0.1% |
     Mix:                                   25.489    25.489   0.8% |
     Multipole moments:                      1.395     1.395   0.0% |
     Pseudo density:                         2.124     2.122   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           363.797     0.206   0.0% |
     Atomic:                                 0.068     0.067   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.051     0.051   0.0% |
     Communicate:                           13.049    13.049   0.4% |
     Hartree integrate/restrict:            12.280    12.280   0.4% |
     New Kinetic Energy:                    39.435    39.435   1.3% ||
     Poisson:                               50.533     3.447   0.1% |
      Communicate from 1D:                   8.102     8.102   0.3% |
      Communicate from 2D:                   8.115     8.115   0.3% |
      Communicate to 1D:                     7.117     7.117   0.2% |
      Communicate to 2D:                     8.306     8.306   0.3% |
      FFT 1D:                                4.645     4.645   0.1% |
      FFT 2D:                               10.800    10.800   0.3% |
     XC 3D grid:                           247.350   247.350   7.9% |--|
     vbar:                                   0.825     0.825   0.0% |
  Orthonormalize:                            4.883     0.026   0.0% |
   calc_s_matrix:                            0.815     0.815   0.0% |
   inverse-cholesky:                         2.824     2.824   0.1% |
   projections:                              0.019     0.019   0.0% |
   rotate_psi_s:                             1.200     1.200   0.0% |
 Inner loop:                                 6.156     0.272   0.0% |
  Energy and gradients:                      1.624     0.005   0.0% |
   Unitary gradients:                        0.188     0.188   0.0% |
   e/g grid calculations:                    1.432     0.004   0.0% |
    Apply hamiltonian:                       1.428     1.428   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.260     0.000   0.0% |
   Density:                                  0.318     0.000   0.0% |
    Atomic density matrices:                 0.045     0.045   0.0% |
    Mix:                                     0.243     0.243   0.0% |
    Multipole moments:                       0.002     0.002   0.0% |
    Pseudo density:                          0.028     0.028   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.942     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:                             0.118     0.118   0.0% |
    Hartree integrate/restrict:              0.176     0.176   0.0% |
    New Kinetic Energy:                      0.442     0.442   0.0% |
    Poisson:                                 0.576     0.035   0.0% |
     Communicate from 1D:                    0.084     0.084   0.0% |
     Communicate from 2D:                    0.096     0.096   0.0% |
     Communicate to 1D:                      0.093     0.093   0.0% |
     Communicate to 2D:                      0.097     0.097   0.0% |
     FFT 1D:                                 0.057     0.057   0.0% |
     FFT 2D:                                 0.113     0.113   0.0% |
    XC 3D grid:                              2.605     2.605   0.1% |
    vbar:                                    0.021     0.021   0.0% |
 Orthonormalize:                             0.175     0.000   0.0% |
  Orthonormalize:                            0.175     0.000   0.0% |
   calc_s_matrix:                            0.033     0.033   0.0% |
   inverse-cholesky:                         0.102     0.102   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.039     0.039   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.078    13.078   0.4% |
-------------------------------------------------------------------
Total:                                              3124.831 100.0%

Memory usage: 1.07 GiB
Date: Mon Aug 21 11:23:48 2023
