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

User:   aes38@compute-29
Date:   Sun Oct 22 22:55:10 2023
Arch:   x86_64
Pid:    76099
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext/sd
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: 179.28 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': 'sd'},
                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: Steepest Descent
       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: 236.66 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 22:55:20    -3.277109  +0.66  -0.62    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 22:55:28    -3.780778  +0.28  -3.69    +0.0000           3
iter:   3 22:55:30    -3.901424  -0.03  -3.75    +0.0000           3
iter:   4 22:55:32    -3.962437  -0.30  -3.63    +0.0000           3
iter:   5 22:55:33    -4.002633  -0.52  -3.70    +0.0000           3
iter:   6 22:55:35    -4.034175  -0.70  -4.03c   -0.0000           3
iter:   7 22:55:37    -4.061636  -0.85  -4.56c   -0.0000           3
iter:   8 22:55:39    -4.086924  -0.95  -4.57c   -0.0000           3
iter:   9 22:55:41    -4.110897  -1.03  -4.52c   -0.0000           3
iter:  10 22:55:43    -4.133962  -1.09  -4.45c   -0.0000           3
iter:  11 22:55:44    -4.156315  -1.13  -4.38c   -0.0000           3
iter:  12 22:55:46    -4.178055  -1.16  -3.79    -0.0000           2
iter:  13 22:55:47    -4.199230  -1.19  -3.89    -0.0000           2
iter:  14 22:55:48    -4.219862  -1.21  -3.82    -0.0000           2
iter:  15 22:55:49    -4.239957  -1.23  -3.75    -0.0000           2
iter:  16 22:55:51    -4.259518  -1.24  -3.65    -0.0000           3
iter:  17 22:55:52    -4.278541  -1.26  -3.72    -0.0000           2
iter:  18 22:55:54    -4.297023  -1.28  -3.57    -0.0000           3
iter:  19 22:55:56    -4.314959  -1.29  -3.78    -0.0000           2
iter:  20 22:55:57    -4.332346  -1.31  -3.57    -0.0000           3
iter:  21 22:55:59    -4.349182  -1.32  -3.72    -0.0000           3
iter:  22 22:56:01    -4.365464  -1.34  -4.27c   -0.0000           4
iter:  23 22:56:03    -4.381194  -1.36  -4.25c   +0.0000           3
iter:  24 22:56:05    -4.396371  -1.37  -4.13c   -0.0000           3
iter:  25 22:56:07    -4.411000  -1.39  -3.95    -0.0000           4
iter:  26 22:56:09    -4.425084  -1.41  -4.02c   -0.0000           3
iter:  27 22:56:11    -4.438628  -1.42  -4.06c   -0.0000           4
iter:  28 22:56:13    -4.451641  -1.44  -4.14c   +0.0000           3
iter:  29 22:56:16    -4.464130  -1.46  -3.91    +0.0000           4
iter:  30 22:56:18    -4.476103  -1.48  -4.00    -0.0000           4
iter:  31 22:56:21    -4.487572  -1.50  -3.88    -0.0000           4
iter:  32 22:56:23    -4.498547  -1.52  -3.95    -0.0000           4
iter:  33 22:56:25    -4.509040  -1.54  -3.86    -0.0000           4
iter:  34 22:56:27    -4.519063  -1.56  -3.91    -0.0000           4
iter:  35 22:56:30    -4.528630  -1.58  -3.85    -0.0000           4
iter:  36 22:56:32    -4.537754  -1.60  -3.87    -0.0000           4
iter:  37 22:56:34    -4.546449  -1.62  -3.85    -0.0000           4
iter:  38 22:56:37    -4.554729  -1.65  -4.65c   -0.0000           5
iter:  39 22:56:39    -4.562609  -1.67  -4.14c   -0.0000           4
iter:  40 22:56:42    -4.570103  -1.69  -4.03c   -0.0000           4
iter:  41 22:56:44    -4.577225  -1.71  -4.55c   -0.0000           5
iter:  42 22:56:47    -4.583990  -1.73  -4.12c   -0.0000           4
iter:  43 22:56:50    -4.590412  -1.76  -4.68c   -0.0000           5
iter:  44 22:56:51    -4.596506  -1.78  -4.10c   -0.0000           3
iter:  45 22:56:55    -4.602285  -1.80  -4.67c   -0.0000           5
iter:  46 22:56:57    -4.607763  -1.83  -4.13c   -0.0000           4
iter:  47 22:56:59    -4.612953  -1.85  -3.96    -0.0000           4
iter:  48 22:57:02    -4.617869  -1.88  -4.66c   -0.0000           5
iter:  49 22:57:05    -4.622523  -1.90  -4.11c   -0.0000           4
iter:  50 22:57:08    -4.626928  -1.92  -3.95    -0.0000           4
iter:  51 22:57:10    -4.631095  -1.95  -3.94    -0.0000           4
iter:  52 22:57:12    -4.635037  -1.97  -4.03c   -0.0000           4
iter:  53 22:57:15    -4.638763  -2.00  -4.04c   -0.0000           4
iter:  54 22:57:17    -4.642286  -2.02  -4.65c   -0.0000           4
iter:  55 22:57:19    -4.645615  -2.05  -4.14c   -0.0000           4
iter:  56 22:57:21    -4.648761  -2.07  -4.22c   -0.0000           3
iter:  57 22:57:23    -4.651732  -2.10  -4.32c   -0.0000           4
iter:  58 22:57:26    -4.654538  -2.12  -4.17c   -0.0000           4
iter:  59 22:57:28    -4.657188  -2.15  -4.09c   -0.0000           4
iter:  60 22:57:30    -4.659689  -2.17  -4.04c   -0.0000           4
iter:  61 22:57:32    -4.662051  -2.20  -4.20c   -0.0000           3
iter:  62 22:57:34    -4.664280  -2.22  -4.42c   -0.0000           4
iter:  63 22:57:36    -4.666383  -2.25  -4.09c   -0.0000           4
iter:  64 22:57:39    -4.668368  -2.27  -4.19c   -0.0000           4
iter:  65 22:57:41    -4.670241c -2.30  -4.22c   -0.0000           4
iter:  66 22:57:43    -4.672007c -2.32  -4.25c   -0.0000           4
iter:  67 22:57:46    -4.673674c -2.35  -4.15c   -0.0000           4
iter:  68 22:57:48    -4.675246c -2.37  -4.15c   -0.0000           4
iter:  69 22:57:50    -4.676729c -2.40  -4.36c   -0.0000           3
iter:  70 22:57:51    -4.678128c -2.42  -3.63    -0.0000           3
iter:  71 22:57:54    -4.679448c -2.45  -4.70c   -0.0000           4
iter:  72 22:57:56    -4.680692c -2.48  -4.21c   -0.0000           4
iter:  73 22:57:58    -4.681865c -2.50  -4.30c   -0.0000           3
iter:  74 22:58:00    -4.682972c -2.53  -3.54    -0.0000           3
iter:  75 22:58:03    -4.684016c -2.55  -3.92    -0.0000           3
iter:  76 22:58:05    -4.685000c -2.58  -3.94    -0.0000           3
iter:  77 22:58:06    -4.685928c -2.60  -3.65    -0.0000           3
iter:  78 22:58:08    -4.686803c -2.63  -4.05c   -0.0000           3
iter:  79 22:58:10    -4.687629c -2.65  -3.65    -0.0000           3
iter:  80 22:58:12    -4.688407c -2.68  -4.08c   -0.0000           3
iter:  81 22:58:14    -4.689141c -2.70  -3.73    -0.0000           3
iter:  82 22:58:15    -4.689833c -2.73  -4.07c   -0.0000           3
iter:  83 22:58:17    -4.690486c -2.76  -3.82    -0.0000           3
iter:  84 22:58:19    -4.691101c -2.78  -4.05c   -0.0000           3
iter:  85 22:58:21    -4.691682c -2.81  -3.89    -0.0000           3
iter:  86 22:58:23    -4.692230c -2.83  -4.04c   -0.0000           3
iter:  87 22:58:25    -4.692746c -2.86  -3.94    -0.0000           3
iter:  88 22:58:26    -4.693233c -2.88  -4.04c   -0.0000           3
iter:  89 22:58:28    -4.693692c -2.91  -3.97    -0.0000           3
iter:  90 22:58:30    -4.694126c -2.93  -4.05c   -0.0000           3
iter:  91 22:58:32    -4.694535c -2.96  -4.00    -0.0000           3
iter:  92 22:58:33    -4.694920c -2.98  -4.06c   -0.0000           3
iter:  93 22:58:35    -4.695284c -3.01  -4.02c   -0.0000           3
iter:  94 22:58:37    -4.695627c -3.03  -4.07c   -0.0000           3
iter:  95 22:58:39    -4.695951c -3.06  -4.04c   -0.0000           3
iter:  96 22:58:41    -4.696256c -3.08  -4.08c   -0.0000           3
iter:  97 22:58:42    -4.696544c -3.11  -4.06c   -0.0000           3
iter:  98 22:58:44    -4.696816c -3.13  -4.09c   -0.0000           3
iter:  99 22:58:46    -4.697073c -3.16  -4.08c   -0.0000           3
iter: 100 22:58:48    -4.697315c -3.19  -4.10c   -0.0000           3
iter: 101 22:58:49    -4.697543c -3.21  -4.10c   -0.0000           3
iter: 102 22:58:51    -4.697759c -3.24  -4.12c   -0.0000           3
iter: 103 22:58:53    -4.697962c -3.26  -4.11c   -0.0000           3
iter: 104 22:58:55    -4.698154c -3.29  -4.13c   -0.0000           3
iter: 105 22:58:55    -4.698336c -3.31  -3.66    -0.0000           1
iter: 106 22:58:58    -4.698507c -3.33  -3.93    -0.0000           3
iter: 107 22:59:00    -4.698669c -3.36  -3.77    -0.0000           3
iter: 108 22:59:02    -4.698821c -3.38  -4.23c   -0.0000           3
iter: 109 22:59:03    -4.698965c -3.41  -3.71    -0.0000           1
iter: 110 22:59:05    -4.699101c -3.43  -3.69    -0.0000           3
iter: 111 22:59:06    -4.699230c -3.46  -4.10c   -0.0000           3
iter: 112 22:59:07    -4.699351c -3.48  -3.75    -0.0000           1
iter: 113 22:59:09    -4.699465c -3.51  -3.99    -0.0000           3
iter: 114 22:59:09    -4.699573c -3.53  -3.77    -0.0000           1
iter: 115 22:59:11    -4.699676c -3.56  -3.61    -0.0000           3
iter: 116 22:59:13    -4.699772c -3.58  -4.27c   -0.0000           3
iter: 117 22:59:14    -4.699863c -3.61  -3.81    -0.0000           1
iter: 118 22:59:15    -4.699949c -3.63  -3.95    -0.0000           3
iter: 119 22:59:16    -4.700031c -3.66  -3.83    -0.0000           1
iter: 120 22:59:18    -4.700108c -3.68  -3.79    -0.0000           3
iter: 121 22:59:19    -4.700180c -3.71  -3.86    -0.0000           1
iter: 122 22:59:20    -4.700249c -3.73  -4.00c   -0.0000           3
iter: 123 22:59:21    -4.700314c -3.75  -3.88    -0.0000           1
iter: 124 22:59:23    -4.700375c -3.78  -3.86    -0.0000           3
iter: 125 22:59:24    -4.700433c -3.80  -3.91    -0.0000           1
iter: 126 22:59:25    -4.700488c -3.83  -3.99    -0.0000           3
iter: 127 22:59:26    -4.700540c -3.85  -3.93    -0.0000           1
iter: 128 22:59:28    -4.700589c -3.87  -3.92    -0.0000           3
iter: 129 22:59:29    -4.700635c -3.90  -3.96    -0.0000           1
iter: 130 22:59:30    -4.700679c -3.92  -3.97    -0.0000           1
iter: 131 22:59:32    -4.700721c -3.95  -3.84    -0.0000           3
iter: 132 22:59:33    -4.700760c -3.97  -3.99    -0.0000           1
iter: 133 22:59:35    -4.700797c -3.99  -3.82    -0.0000           3
iter: 134 22:59:35    -4.700832c -4.02  -4.02c   -0.0000           1
iter: 135 22:59:36    -4.700865c -4.04  -4.03c   -0.0000           1
iter: 136 22:59:38    -4.700896c -4.07  -3.89    -0.0000           3
iter: 137 22:59:39    -4.700926c -4.09  -4.05c   -0.0000           1
iter: 138 22:59:39    -4.700954c -4.11  -4.07c   -0.0000           1
iter: 139 22:59:41    -4.700981c -4.14  -3.67    -0.0000           3
iter: 140 22:59:42    -4.701006c -4.16  -4.09c   -0.0000           1
iter: 141 22:59:43    -4.701030c -4.19  -4.10c   -0.0000           1
iter: 142 22:59:44    -4.701053c -4.21  -3.88    -0.0000           3
iter: 143 22:59:45    -4.701074c -4.23  -4.13c   -0.0000           1
iter: 144 22:59:46    -4.701094c -4.26  -4.14c   -0.0000           1
iter: 145 22:59:46    -4.701113c -4.28  -4.15c   -0.0000           1
iter: 146 22:59:48    -4.701131c -4.30  -3.68    -0.0000           3
iter: 147 22:59:49    -4.701149c -4.33  -4.17c   -0.0000           1
iter: 148 22:59:50    -4.701165c -4.35  -4.18c   -0.0000           1
iter: 149 22:59:51    -4.701180c -4.37  -3.82    -0.0000           3
iter: 150 22:59:52    -4.701195c -4.40  -4.21c   -0.0000           1
iter: 151 22:59:53    -4.701209c -4.42  -4.22c   -0.0000           1
iter: 152 22:59:54    -4.701222c -4.44  -4.23c   -0.0000           1
iter: 153 22:59:57    -4.701234c -4.46  -3.76    -0.0000           3
iter: 154 22:59:57    -4.701246c -4.49  -4.25c   -0.0000           1
iter: 155 22:59:58    -4.701258c -4.51  -4.26c   -0.0000           1
iter: 156 22:59:59    -4.701268c -4.53  -4.28c   -0.0000           1
iter: 157 23:00:00    -4.701278c -4.56  -4.29c   -0.0000           1
iter: 158 23:00:02    -4.701288c -4.58  -3.63    -0.0000           3
iter: 159 23:00:02    -4.701297c -4.60  -4.31c   -0.0000           1
iter: 160 23:00:03    -4.701305c -4.62  -4.32c   -0.0000           1
iter: 161 23:00:04    -4.701314c -4.65  -4.33c   -0.0000           1
iter: 162 23:00:04    -4.701321c -4.67  -4.34c   -0.0000           1
iter: 163 23:00:06    -4.701329c -4.69  -3.65    -0.0000           3
iter: 164 23:00:07    -4.701336c -4.71  -4.37c   -0.0000           1
iter: 165 23:00:08    -4.701342c -4.74  -4.38c   -0.0000           1
iter: 166 23:00:08    -4.701349c -4.76  -4.39c   -0.0000           1
iter: 167 23:00:09    -4.701354c -4.78  -4.40c   -0.0000           1
iter: 168 23:00:10    -4.701360c -4.81  -4.41c   -0.0000           1
iter: 169 23:00:12    -4.701366c -4.82  -3.59    -0.0000           3
iter: 170 23:00:12    -4.701371c -4.84  -4.43c   -0.0000           1
iter: 171 23:00:13    -4.701376c -4.87  -4.44c   -0.0000           1
iter: 172 23:00:14    -4.701380c -4.89  -4.45c   -0.0000           1
iter: 173 23:00:14    -4.701385c -4.91  -4.47c   -0.0000           1
iter: 174 23:00:15    -4.701389c -4.94  -4.48c   -0.0000           1
iter: 175 23:00:16    -4.701393c -4.96  -4.49c   -0.0000           1
iter: 176 23:00:18    -4.701397c -4.97  -3.52    -0.0000           3
iter: 177 23:00:18    -4.701400c -4.99  -4.51c   -0.0000           1
iter: 178 23:00:19    -4.701404c -5.02  -4.52c   -0.0000           1
iter: 179 23:00:20    -4.701407c -5.04  -4.53c   -0.0000           1
iter: 180 23:00:21    -4.701410c -5.06  -4.54c   -0.0000           1
iter: 181 23:00:21    -4.701413c -5.08  -4.55c   -0.0000           1
iter: 182 23:00:22    -4.701416c -5.11  -4.56c   -0.0000           1
iter: 183 23:00:23    -4.701418c -5.13  -4.57c   -0.0000           1
iter: 184 23:00:25    -4.701421c -5.13  -3.47    -0.0000           3
iter: 185 23:00:25    -4.701423c -5.16  -4.59c   -0.0000           1
iter: 186 23:00:26    -4.701426c -5.18  -4.60c   -0.0000           1
iter: 187 23:00:27    -4.701428c -5.20  -4.61c   -0.0000           1
iter: 188 23:00:27    -4.701430c -5.22  -4.62c   -0.0000           1
iter: 189 23:00:28    -4.701432c -5.25  -4.63c   -0.0000           1
iter: 190 23:00:29    -4.701434c -5.27  -4.64c   -0.0000           1
iter: 191 23:00:31    -4.701436c -5.27  -3.52    -0.0000           3
iter: 192 23:00:31    -4.701438c -5.29  -4.66c   -0.0000           1
iter: 193 23:00:32    -4.701440c -5.32  -4.67c   -0.0000           1
iter: 194 23:00:33    -4.701441c -5.34  -4.68c   -0.0000           1
iter: 195 23:00:34    -4.701443c -5.36  -4.69c   -0.0000           1
iter: 196 23:00:35    -4.701444c -5.38  -4.70c   -0.0000           1
iter: 197 23:00:36    -4.701446c -5.40  -4.71c   -0.0000           1
iter: 198 23:00:38    -4.701447c -5.40  -3.52    -0.0000           3
iter: 199 23:00:38    -4.701448c -5.42  -4.73c   -0.0000           1
iter: 200 23:00:39    -4.701450c -5.44  -4.74c   -0.0000           1
iter: 201 23:00:40    -4.701451c -5.46  -4.75c   -0.0000           1
iter: 202 23:00:41    -4.701452c -5.48  -4.76c   -0.0000           1
iter: 203 23:00:41    -4.701453c -5.51  -4.77c   -0.0000           1
iter: 204 23:00:42    -4.701454c -5.53  -4.78c   -0.0000           1
iter: 205 23:00:44    -4.701455c -5.52  -3.51    -0.0000           3
iter: 206 23:00:44    -4.701456c -5.54  -4.79c   -0.0000           1
iter: 207 23:00:45    -4.701457c -5.56  -4.80c   -0.0000           1
iter: 208 23:00:46    -4.701458c -5.58  -4.81c   -0.0000           1
iter: 209 23:00:47    -4.701459c -5.60  -4.82c   -0.0000           1
iter: 210 23:00:47    -4.701460c -5.62  -4.83c   -0.0000           1
iter: 211 23:00:48    -4.701460c -5.64  -4.84c   -0.0000           1
iter: 212 23:00:50    -4.701461c -5.62  -3.51    -0.0000           3
iter: 213 23:00:51    -4.701462c -5.64  -4.85c   -0.0000           1
iter: 214 23:00:51    -4.701463c -5.66  -4.86c   -0.0000           1
iter: 215 23:00:52    -4.701464c -5.68  -4.87c   -0.0000           1
iter: 216 23:00:53    -4.701464c -5.70  -4.88c   -0.0000           1
iter: 217 23:00:53    -4.701465c -5.72  -4.89c   -0.0000           1
iter: 218 23:00:54    -4.701465c -5.74  -4.90c   -0.0000           1
iter: 219 23:00:56    -4.701466c -5.71  -3.50    -0.0000           3
iter: 220 23:00:57    -4.701467c -5.73  -4.90c   -0.0000           1
iter: 221 23:00:57    -4.701467c -5.75  -4.91c   -0.0000           1
iter: 222 23:00:58    -4.701468c -5.77  -4.92c   -0.0000           1
iter: 223 23:00:59    -4.701469c -5.79  -4.93c   -0.0000           1
iter: 224 23:01:00    -4.701469c -5.80  -4.94c   -0.0000           1
iter: 225 23:01:00    -4.701470c -5.82  -4.94c   -0.0000           1
iter: 226 23:01:02    -4.701470c -5.78  -3.49    -0.0000           3
iter: 227 23:01:03    -4.701471c -5.80  -4.94c   -0.0000           1
iter: 228 23:01:03    -4.701471c -5.82  -4.95c   -0.0000           1
iter: 229 23:01:04    -4.701472c -5.84  -4.96c   -0.0000           1
iter: 230 23:01:05    -4.701472c -5.86  -4.97c   -0.0000           1
iter: 231 23:01:06    -4.701473c -5.87  -4.98c   -0.0000           1
iter: 232 23:01:06    -4.701473c -5.89  -4.98c   -0.0000           1
iter: 233 23:01:08    -4.701474c -5.84  -3.48    -0.0000           3
iter: 234 23:01:09    -4.701474c -5.86  -4.97c   -0.0000           1
iter: 235 23:01:09    -4.701474c -5.88  -4.98c   -0.0000           1
iter: 236 23:01:10    -4.701475c -5.89  -4.99c   -0.0000           1
iter: 237 23:01:11    -4.701475c -5.91  -5.00c   -0.0000           1
iter: 238 23:01:12    -4.701476c -5.93  -5.01c   -0.0000           1
iter: 239 23:01:12    -4.701476c -5.94  -5.02c   -0.0000           1
iter: 240 23:01:14    -4.701476c -5.88  -3.48    -0.0000           3
iter: 241 23:01:15    -4.701477c -5.90  -5.00c   -0.0000           1
iter: 242 23:01:16    -4.701477c -5.92  -5.01c   -0.0000           1
iter: 243 23:01:16    -4.701478c -5.93  -5.02c   -0.0000           1
iter: 244 23:01:17    -4.701478c -5.95  -5.03c   -0.0000           1
iter: 245 23:01:18    -4.701478c -5.96  -5.03c   -0.0000           1
iter: 246 23:01:18    -4.701479c -5.98  -5.04c   -0.0000           1
iter: 247 23:01:20    -4.701479c -5.91  -3.47    -0.0000           3
iter: 248 23:01:21    -4.701479c -5.93  -5.02c   -0.0000           1
iter: 249 23:01:22    -4.701480c -5.94  -5.03c   -0.0000           1
iter: 250 23:01:22    -4.701480c -5.96  -5.04c   -0.0000           1
iter: 251 23:01:23    -4.701481c -5.97  -5.04c   -0.0000           1
iter: 252 23:01:24    -4.701481c -5.99  -5.05c   -0.0000           1
iter: 253 23:01:26    -4.701481c -5.93  -3.52    -0.0000           3
iter: 254 23:01:26    -4.701482c -5.94  -5.03c   -0.0000           1
iter: 255 23:01:27    -4.701482c -5.96  -5.04c   -0.0000           1
iter: 256 23:01:28    -4.701482c -5.97  -5.05c   -0.0000           1
iter: 257 23:01:28    -4.701483c -5.99  -5.06c   -0.0000           1
iter: 258 23:01:29    -4.701483c -6.00c -5.06c   -0.0000           1

Occupied states converged after 587 e/g evaluations
Unoccupied states are not converged.

Converged after 258 iterations.

Dipole moment: (-0.018668, -0.000002, -0.522648) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.660583)
   1 H  ( 0.000000,  0.000000,  0.007243)
   2 H  ( 0.000000,  0.000000,  0.007243)

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

Kinetic:        +11.831075
Potential:      -10.560213
External:        +0.000000
XC:              -6.310480
Entropy (-ST):   +0.000000
Local:           +0.338136
SIC:             +0.000000
--------------------------
Free energy:     -4.701483
Extrapolated:    -4.701483

Spin contamination: 0.998445 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.84664    1.00000    -34.41759    1.00000
    1    -20.49874    1.00000    -20.99495    1.00000
    2    -16.49310    1.00000    -17.42499    1.00000
    3    -13.51240    0.00000    -17.13083    1.00000
    4     -3.85235    0.00000     -3.11804    0.00000
    5     -1.60304    1.00000     -0.44907    0.00000
    6     -1.54402    0.00000      0.30445    0.00000
    7     -0.54551    0.00000      0.41166    0.00000
    8     -0.29914    0.00000      0.63104    0.00000
    9      0.10526    0.00000      0.73801    0.00000
   10      0.23286    0.00000      0.82551    0.00000
   11      0.28330    0.00000      0.88506    0.00000
   12      0.29058    0.00000      0.88906    0.00000
   13      0.31510    0.00000      1.47309    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.025     0.025   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.452     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:                                0.038     0.038   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Poisson:                                    0.103     0.005   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.005     0.005   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 0.291     0.291   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 375.762     0.349   0.1% |
 Apply hamiltonian:                          0.031     0.031   0.0% |
 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:                 374.873    15.010   3.9% |-|
  Get Search Direction:                     22.232    22.232   5.8% |-|
  Inner loop:                              333.326    16.359   4.3% |-|
   Energy and gradients:                    26.655     1.927   0.5% |
    Unitary gradients:                       4.625     4.625   1.2% |
    e/g grid calculations:                  20.103     1.663   0.4% |
     Apply hamiltonian:                     18.441    18.441   4.8% |-|
   Unitary matrix:                           0.327     0.327   0.1% |
   Update Kohn-Sham energy:                289.985     0.027   0.0% |
    Density:                                13.176     0.015   0.0% |
     Atomic density matrices:                1.438     1.438   0.4% |
     Mix:                                    9.568     9.568   2.5% ||
     Multipole moments:                      0.271     0.271   0.1% |
     Pseudo density:                         1.883     1.872   0.5% |
      Symmetrize density:                    0.012     0.012   0.0% |
    Hamiltonian:                           276.782     0.749   0.2% |
     Atomic:                                 0.138     0.136   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.215     0.215   0.1% |
     Communicate:                           21.429    21.429   5.6% |-|
     Hartree integrate/restrict:             9.161     9.161   2.4% ||
     New Kinetic Energy:                     5.314     5.314   1.4% ||
     Poisson:                               59.888     2.319   0.6% |
      Communicate from 1D:                  13.800    13.800   3.6% ||
      Communicate from 2D:                  10.161    10.161   2.7% ||
      Communicate to 1D:                    11.138    11.138   2.9% ||
      Communicate to 2D:                    12.531    12.531   3.3% ||
      FFT 1D:                                3.282     3.282   0.9% |
      FFT 2D:                                6.658     6.658   1.7% ||
     XC 3D grid:                           178.746   178.746  46.9% |------------------|
     vbar:                                   1.141     1.141   0.3% |
  Orthonormalize:                            4.305     0.088   0.0% |
   calc_s_matrix:                            0.714     0.714   0.2% |
   inverse-cholesky:                         0.684     0.684   0.2% |
   projections:                              0.055     0.055   0.0% |
   rotate_psi_s:                             2.763     2.763   0.7% |
 Hamiltonian:                                0.416     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:                0.016     0.016   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:                                0.268     0.268   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 Subspace diag:                              0.051     0.000   0.0% |
  calc_h_matrix:                             0.034     0.005   0.0% |
   Apply hamiltonian:                        0.029     0.029   0.0% |
  diagonalize:                               0.005     0.005   0.0% |
  rotate_psi:                                0.011     0.011   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.147     5.147   1.3% ||
-------------------------------------------------------------------
Total:                                               381.387 100.0%

Memory usage: 384.03 MiB
Date: Sun Oct 22 23:01:31 2023
