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

User:   aes38@compute-54
Date:   Thu Aug 17 12:17:53 2023
Arch:   x86_64
Pid:    608772
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/thirdext
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: {force_complex_dtype: True,
         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: 325.18 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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: 781.18 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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 12:21:13    -3.529324  +0.68  -4.62c   +0.0000
iter:   2 12:21:42    -4.017204  -0.12  -5.02c   +0.0000
iter:   3 12:22:09    -4.103709  -0.62  -4.59c   -0.0000
iter:   4 12:22:39    -4.225670  -0.13  -4.34c   -0.0000
iter:   5 12:23:08    -4.338504  +0.39  -3.88    -0.0000
iter:   6 12:23:38    -4.371394  +1.10  -4.68c   -0.0000
iter:   7 12:24:07    -4.570565  +1.30  -4.71c   -0.0000
iter:   8 12:24:49    -4.485994  +1.86  -4.85c   +0.0000
iter:   9 12:25:21    -4.700276  +1.05  -4.63c   -0.0000
iter:  10 12:25:46    -4.738258  +0.07  -5.25c   +0.0000
iter:  11 12:26:14    -4.744364  +0.14  -5.15c   +0.0000
iter:  12 12:26:41    -4.743446  +0.53  -5.08c   +0.0000
iter:  13 12:27:29    -4.560238  +1.79  -4.48c   +0.0000
iter:  14 12:28:08    -4.754627  +0.23  -4.53c   +0.0000
iter:  15 12:28:24    -4.760798  -1.16  -4.33c   +0.0000
iter:  16 12:28:55    -4.756357  +0.32  -4.53c   +0.0000
iter:  17 12:29:25    -4.756622  +0.34  -3.69    +0.0000
iter:  18 12:29:53    -4.651610  +1.58  -4.22c   +0.0000
iter:  19 12:30:22    -4.765584  -0.46  -4.47c   +0.0000
iter:  20 12:30:43    -4.767460  -1.22  -4.64c   +0.0000
iter:  21 12:31:10    -4.766557c +0.23  -3.14    -0.0000
iter:  22 12:31:43    -3.720128  +2.60  -3.85    -0.0000
iter:  23 12:32:08    -4.220775  +1.75  -2.98    -0.0000
iter:  24 12:32:30    -4.772796  +1.12  -1.76    +0.0000
iter:  25 12:32:49    -4.603289  +1.09  -3.61    +0.0000
iter:  26 12:32:58    -4.576198  +1.54  -3.64    -0.0000
iter:  27 12:33:09    -4.670362  +1.34  -3.88    +0.0000
iter:  28 12:33:27    -3.623059  +1.74  -2.64    -0.0000
iter:  29 12:33:46    -3.117497  +2.46  -2.42    -0.0000
iter:  30 12:34:14    -4.720448  +0.44  -3.35    -0.0000
iter:  31 12:34:33    -4.731804  +0.77  -2.75    +0.0000
iter:  32 12:34:52    -4.737832  +0.50  -2.86    -0.0000
iter:  33 12:35:10    -4.741256  +0.47  -2.91    -0.0000
iter:  34 12:35:29    -4.741771c +0.74  -2.97    +0.0000
iter:  35 12:35:48    -4.744274c +0.44  -3.02    -0.0000
iter:  36 12:36:06    -4.743012c +0.54  -0.79    -0.0000
iter:  37 12:36:31    -4.768489  -0.99  -2.34    -0.0000
iter:  38 12:36:50    -4.768392  -0.24  -2.54    -0.0000
iter:  39 12:37:08    -4.774264  +0.37  -3.04    +0.0000
iter:  40 12:37:27    -4.774532  +0.40  -2.66    -0.0000
iter:  41 12:37:46    -4.774647c +0.42  -2.90    -0.0000
iter:  42 12:38:05    -4.775511c +0.43  -3.00    +0.0000
iter:  43 12:38:23    -4.776134c +0.44  -2.89    -0.0000
iter:  44 12:38:42    -4.776231c +0.46  -2.58    -0.0000
iter:  45 12:39:01    -4.777383c +0.53  -2.85    -0.0000
iter:  46 12:39:29    -4.747897  -1.08  -2.88    +0.0000
iter:  47 12:39:51    -4.751490  +0.35  -3.78    -0.0000
iter:  48 12:40:03    -4.759190  +0.14  -3.67    -0.0000
iter:  49 12:40:18    -4.761024  +0.47  -3.16    -0.0000
iter:  50 12:40:34    -4.775467  -0.41  -4.01c   -0.0000
iter:  51 12:40:51    -4.768595  -1.05  -4.52c   -0.0000
iter:  52 12:41:02    -4.776863  -0.62  -4.11c   -0.0000
iter:  53 12:41:12    -4.777529  -0.69  -3.76    -0.0000
iter:  54 12:41:20    -4.777047c -0.39  -3.45    +0.0000
iter:  55 12:41:32    -4.778619c -0.85  -4.58c   +0.0000
iter:  56 12:41:42    -4.776040c +0.12  -4.36c   +0.0000
iter:  57 12:41:51    -4.778593c -0.38  -4.53c   +0.0000
iter:  58 12:42:00    -4.779313c -0.57  -4.10c   +0.0000
iter:  59 12:42:10    -4.779147c -0.31  -3.27    -0.0000
iter:  60 12:42:20    -4.777113c +0.12  -4.44c   -0.0000
iter:  61 12:42:27    -4.780079c -0.52  -4.30c   -0.0000
iter:  62 12:42:37    -4.780837c -1.02  -3.44    -0.0000
iter:  63 12:42:45    -4.780580c -0.64  -3.64    -0.0000
iter:  64 12:42:57    -4.777138c +0.18  -3.74    -0.0000
iter:  65 12:43:08    -4.777502c +0.11  -4.33c   -0.0000
iter:  66 12:43:20    -4.776761c +0.16  -4.01c   -0.0000
iter:  67 12:43:31    -4.772234  +0.54  -4.62c   -0.0000
iter:  68 12:43:42    -4.778086  +0.27  -4.73c   -0.0000
iter:  69 12:43:54    -4.777329  +0.28  -4.29c   -0.0000
iter:  70 12:44:04    -4.782817  -0.64  -4.41c   -0.0000
iter:  71 12:44:14    -4.783054  -0.72  -4.32c   -0.0000
iter:  72 12:44:24    -4.778871  +0.25  -4.16c   -0.0000
iter:  73 12:44:32    -4.782609  -0.31  -3.51    -0.0000
iter:  74 12:44:40    -4.783996  -1.36  -3.63    -0.0000
iter:  75 12:44:50    -4.784141c -1.74  -5.01c   -0.0000
iter:  76 12:45:02    -4.783990c -1.12  -4.45c   -0.0000
iter:  77 12:45:10    -4.784021c -1.18  -3.53    -0.0000
iter:  78 12:45:20    -4.784130c -1.30  -3.87    -0.0000
iter:  79 12:45:29    -4.784176c -1.41  -2.57    -0.0000
iter:  80 12:45:37    -4.783965c -0.87  -3.17    -0.0000
iter:  81 12:45:45    -4.784031c -0.94  -3.11    -0.0000
iter:  82 12:45:54    -4.784315c -1.79  -4.00c   -0.0000
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iter: 815 14:14:23    -4.784438c -4.69  -4.80c   -0.0000
iter: 816 14:15:00    -4.784438c -6.34  -5.06c   -0.0000
iter: 817 14:15:44    -4.784436c -3.49  -5.10c   -0.0000
iter: 818 14:16:28    -4.784438c -5.78  -5.15c   -0.0000
iter: 819 14:17:07    -4.784438c -6.06  -5.04c   -0.0000
iter: 820 14:17:45    -4.784438c -5.19  -5.15c   -0.0000
iter: 821 14:18:17    -4.784438c -5.54  -4.98c   -0.0000
iter: 822 14:18:54    -4.784434c -3.10  -4.22c   -0.0000
iter: 823 14:19:32    -4.784438c -4.47  -4.29c   -0.0000
iter: 824 14:20:10    -4.784438c -3.83  -4.93c   -0.0000
iter: 825 14:20:41    -4.784438c -5.40  -4.56c   -0.0000
iter: 826 14:21:06    -4.784438c -5.03  -5.94c   -0.0000
iter: 827 14:21:31    -4.784438c -5.49  -6.17c   -0.0000
iter: 828 14:21:57    -4.784438c -5.83  -6.10c   -0.0000
iter: 829 14:22:28    -4.784438c -5.44  -4.98c   -0.0000
iter: 830 14:23:06    -4.784438c -4.39  -5.04c   -0.0000
iter: 831 14:23:45    -4.784438c -5.53  -5.27c   -0.0000
iter: 832 14:24:24    -4.784438c -6.70  -5.35c   -0.0000
iter: 833 14:24:48    -4.784438c -5.60  -6.37c   -0.0000
iter: 834 14:25:14    -4.784438c -6.11  -7.10c   -0.0000
iter: 835 14:25:40    -4.784438c -7.38  -6.83c   -0.0000
iter: 836 14:26:06    -4.784438c -7.41c -6.73c   -0.0000

Occupied states converged after 1015 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:26:17   -6.930473     1.7e+01
iter:   2  14:26:29   -7.068626     3.4e+01
iter:   3  14:26:43   -7.449955     8.0e+01
iter:   4  14:26:57   -7.682664     1.3e+02
iter:   5  14:27:10   -7.748256     2.2e+02
iter:   6  14:27:23   -7.676831     2.9e+02
iter:   7  14:27:36   -7.468177     3.8e+02
iter:   8  14:27:50   -7.685529     2.8e+02
iter:   9  14:28:03   -7.772252     1.7e+02
iter:  10  14:28:17   -7.812755     1.0e+02
iter:  11  14:28:31   -7.879024     2.3e+01
iter:  12  14:28:45   -7.838213     3.0e+01
iter:  13  14:28:58   -7.933098     1.5e+01
iter:  14  14:29:12   -8.016277     1.6e+01
iter:  15  14:29:25   -7.985565     6.3e+00
iter:  16  14:29:38   -7.938647     1.3e+01
iter:  17  14:29:52   -7.908604     5.9e+01
iter:  18  14:30:05   -7.895624     4.6e+01
iter:  19  14:30:19   -7.939356     1.8e+01
iter:  20  14:30:33   -7.974353     3.4e+00
iter:  21  14:30:47   -8.009744     2.3e+00
iter:  22  14:31:00   -8.014139     8.1e+01
iter:  23  14:31:13   -8.026643     7.6e+01
iter:  24  14:31:26   -8.060849     6.2e+00
iter:  25  14:31:40   -8.044471     3.9e+00
iter:  26  14:31:54   -8.049191     5.3e-01
iter:  27  14:32:07   -8.053280     4.0e+00
iter:  28  14:32:20   -8.059739     1.0e+00
iter:  29  14:32:34   -8.048868     1.7e+01
iter:  30  14:32:47   -8.054338     1.1e+00
iter:  31  14:33:00   -8.056212     1.5e+00
iter:  32  14:33:14   -8.055363     4.1e-01
iter:  33  14:33:28   -8.052774     6.3e+00
iter:  34  14:33:41   -8.054873     1.4e+00
iter:  35  14:33:54   -8.058968     1.8e+00
iter:  36  14:34:07   -8.061114     4.4e-01
iter:  37  14:34:21   -8.052503     6.5e+00
iter:  38  14:34:34   -8.055736     1.2e+00
iter:  39  14:34:47   -8.058678     4.8e-01
iter:  40  14:35:00   -8.058311     1.7e-01
iter:  41  14:35:14   -8.052690     3.3e+00
iter:  42  14:35:27   -8.052900     5.8e-01
iter:  43  14:35:41   -8.053740     2.4e-01
iter:  44  14:35:55   -8.052996     3.7e-01
iter:  45  14:36:08   -8.049158     1.7e+00
iter:  46  14:36:22   -8.038931     2.0e+01
iter:  47  14:36:35   -8.048865     4.9e-01
iter:  48  14:36:49   -8.049164     8.7e-02
iter:  49  14:37:02   -8.048363     2.9e-01
iter:  50  14:37:15   -8.046950     1.7e-01
iter:  51  14:37:29   -8.044029     2.2e+00
iter:  52  14:37:43   -8.044766     6.2e-02
iter:  53  14:37:56   -8.045033     6.2e-03
iter:  54  14:38:10   -8.044890     3.6e-02
iter:  55  14:38:24   -8.044595     1.2e-01
iter:  56  14:38:38   -8.043562     9.5e-01
iter:  57  14:38:52   -8.044119     2.7e-02
iter:  58  14:39:07   -8.044179     8.1e-03
iter:  59  14:39:22   -8.044103     1.2e-02
iter:  60  14:39:36   -8.043888     3.4e-02
iter:  61  14:39:50   -8.042776     1.1e+00
iter:  62  14:40:04   -8.043174     5.5e-02
iter:  63  14:40:17   -8.043240     5.3e-03
iter:  64  14:40:32   -8.043112     4.0e-02
iter:  65  14:40:46   -8.043079     5.6e-02
iter:  66  14:41:00   -8.042535     3.9e-01
iter:  67  14:41:13   -8.042690     1.9e-02
iter:  68  14:41:26   -8.042642     4.9e-02
iter:  69  14:41:40   -8.041798     2.9e-01
iter:  70  14:41:54   -8.038861     7.5e-01
iter:  71  14:42:08   -8.031111     8.7e-01
iter:  72  14:42:22   -8.020972     1.4e+00
iter:  73  14:42:35   -8.012037     3.9e-01
iter:  74  14:42:49   -8.008408     1.1e+00
iter:  75  14:43:04   -8.012271     2.9e+00
iter:  76  14:43:18   -8.010663     8.1e+00
iter:  77  14:43:31   -8.010693     1.8e+00
iter:  78  14:43:45   -8.014860     3.0e-01
iter:  79  14:43:58   -8.017869     8.0e-01
iter:  80  14:44:12   -8.021760     3.2e-01
iter:  81  14:44:25   -8.023781     1.2e-01
iter:  82  14:44:39   -8.024418     8.1e-01
iter:  83  14:44:53   -8.022140     2.8e+00
iter:  84  14:45:06   -8.022426     6.4e-01
iter:  85  14:45:20   -8.020965     8.3e-01
iter:  86  14:45:33   -8.020414     3.6e-01
iter:  87  14:45:46   -8.007696     2.4e+01
iter:  88  14:46:00   -8.016518     6.1e-01
iter:  89  14:46:13   -8.016924     2.1e+00
iter:  90  14:46:26   -8.016554     2.1e-01
iter:  91  14:46:40   -8.013408     4.0e+00
iter:  92  14:46:54   -8.014429     4.1e-01
iter:  93  14:47:08   -8.014470     7.4e-02
iter:  94  14:47:21   -8.014122     9.5e-02
iter:  95  14:47:35   -8.013540     5.3e-01
iter:  96  14:47:49   -8.010842     5.6e+00
iter:  97  14:48:02   -8.013357     1.3e-01
iter:  98  14:48:16   -8.013392     3.2e-02
iter:  99  14:48:30   -8.012844     1.7e-01
iter: 100  14:48:43   -8.012288     2.0e-01
iter: 101  14:48:57   -8.011048     7.8e-02
iter: 102  14:49:11   -8.010898     9.5e-03
iter: 103  14:49:24   -8.010682     1.7e-02
iter: 104  14:49:37   -8.010141     2.8e-02
iter: 105  14:49:52   -8.008941     9.2e-02
iter: 106  14:50:05   -8.009092     1.3e-02
iter: 107  14:50:19   -8.009106     1.2e-02
iter: 108  14:50:32   -8.008849     1.8e-02
iter: 109  14:50:45   -8.008179     3.7e-01
iter: 110  14:50:59   -8.008082     3.9e-02
iter: 111  14:51:12   -8.008006     1.2e-02
iter: 112  14:51:26   -8.007720     3.5e-02
iter: 113  14:51:40   -8.007343     5.9e-02
iter: 114  14:51:53   -8.006986     2.1e-02
iter: 115  14:52:07   -8.007042     4.7e-03
iter: 116  14:52:21   -8.006971     1.3e-02
iter: 117  14:52:34   -8.006698     1.5e-02
iter: 118  14:52:48   -8.005044     1.4e+00
iter: 119  14:53:01   -8.005426     5.0e-02
iter: 120  14:53:14   -8.005391     1.1e-02
iter: 121  14:53:28   -8.004937     6.0e-02
iter: 122  14:53:42   -8.004576     1.4e-01
iter: 123  14:53:56   -8.004025     6.0e-02
iter: 124  14:54:10   -8.004148     1.2e-02
iter: 125  14:54:24   -8.004166     3.6e-02
iter: 126  14:54:37   -8.003964     2.1e-02
iter: 127  14:54:51   -8.002746     8.9e-01
iter: 128  14:55:04   -8.002817     7.5e-02
iter: 129  14:55:18   -8.002674     1.8e-02
iter: 130  14:55:32   -8.002001     7.9e-02
iter: 131  14:55:45   -8.000828     1.6e-01
iter: 132  14:56:00   -7.997328     4.8e-01
iter: 133  14:56:14   -7.996440     7.7e-02
iter: 134  14:56:27   -7.996885     4.8e-02
iter: 135  14:56:41   -7.995508     6.5e-02
iter: 136  14:56:54   -7.993364     4.7e-01
iter: 137  14:57:08   -7.991053     9.9e-02
iter: 138  14:57:21   -7.991719     5.0e-02
iter: 139  14:57:34   -7.991083     1.5e-01
iter: 140  14:57:47   -7.990083     5.4e-02
iter: 141  14:58:01   -7.989126     5.1e-02
iter: 142  14:58:14   -7.984604     3.7e+00
iter: 143  14:58:27   -7.983356     1.3e+00
iter: 144  14:58:41   -7.985073     1.7e-01
iter: 145  14:58:53   -7.985341     7.8e-02
iter: 146  14:59:06   -7.983670     1.1e+00
iter: 147  14:59:20   -7.980534     8.4e-01
iter: 148  14:59:33   -7.978283     2.5e-01
iter: 149  14:59:46   -7.974714     6.7e-02
iter: 150  14:59:59   -7.971223     1.3e-01
iter: 151  15:00:12   -7.963723     8.4e+00
iter: 152  15:00:25   -7.966660     5.0e-01
iter: 153  15:00:38   -7.969272     2.5e-02
iter: 154  15:00:52   -7.968715     5.5e-02
iter: 155  15:01:05   -7.966350     2.0e+00
iter: 156  15:01:19   -7.965617     1.6e-01
iter: 157  15:01:33   -7.966323     3.3e-02
iter: 158  15:01:47   -7.966470     1.7e-02
iter: 159  15:02:00   -7.965703     7.2e-02
iter: 160  15:02:14   -7.962784     9.1e-01
iter: 161  15:02:26   -7.962384     1.9e-01
iter: 162  15:02:40   -7.961566     7.4e-02
iter: 163  15:02:53   -7.959933     2.4e-01
iter: 164  15:03:05   -7.957403     2.4e-01
iter: 165  15:03:19   -7.953612     3.8e-01
iter: 166  15:03:31   -7.954694     4.7e-02
iter: 167  15:03:43   -7.955025     8.6e-02
iter: 168  15:03:57   -7.953829     4.4e-01
iter: 169  15:04:11   -7.950805     2.4e+00
iter: 170  15:04:24   -7.951490     9.6e-02
iter: 171  15:04:37   -7.951404     1.8e-01
iter: 172  15:04:50   -7.950096     6.8e-02
iter: 173  15:05:03   -7.948709     5.7e-01
iter: 174  15:05:16   -7.947385     6.5e-02
iter: 175  15:05:30   -7.946650     1.1e-01
iter: 176  15:05:42   -7.946217     1.3e-01
iter: 177  15:05:56   -7.944167     8.1e-01
iter: 178  15:06:08   -7.942236     1.5e+00
iter: 179  15:06:22   -7.943791     3.7e-02
iter: 180  15:06:35   -7.943904     4.9e-03
iter: 181  15:06:48   -7.943748     9.5e-02
iter: 182  15:07:02   -7.943246     1.1e-01
iter: 183  15:07:15   -7.942032     1.9e-01
iter: 184  15:07:27   -7.941664     1.6e-02
iter: 185  15:07:40   -7.941278     3.7e-02
iter: 186  15:07:54   -7.940722     3.4e-02
iter: 187  15:08:07   -7.940207     1.0e-02
iter: 188  15:08:20   -7.940234     5.7e-03
iter: 189  15:08:32   -7.939965     1.2e-01
iter: 190  15:08:46   -7.939198     6.5e-01
iter: 191  15:08:59   -7.939615     1.9e-02
iter: 192  15:09:12   -7.939662     5.2e-03
iter: 193  15:09:25   -7.939619     1.0e-01
iter: 194  15:09:39   -7.939521     1.4e-01
iter: 195  15:09:52   -7.939055     2.1e-01
iter: 196  15:10:05   -7.939211     1.2e-02
iter: 197  15:10:18   -7.939239     9.1e-03
iter: 198  15:10:32   -7.939076     2.0e-02
iter: 199  15:10:46   -7.938726     6.1e-02
iter: 200  15:10:59   -7.937579     1.8e-01
iter: 201  15:11:12   -7.937578     2.4e-02
iter: 202  15:11:24   -7.937447     1.3e-02
iter: 203  15:11:38   -7.936893     2.5e-02
iter: 204  15:11:51   -7.936121     1.9e-01
iter: 205  15:12:04   -7.936036     1.5e-02
iter: 206  15:12:18   -7.936025     6.0e-03
iter: 207  15:12:32   -7.935839     2.0e-02
iter: 208  15:12:45   -7.935654     1.1e-02
iter: 209  15:12:59   -7.935137     1.7e-01
iter: 210  15:13:12   -7.935404     3.9e-03
iter: 211  15:13:25   -7.935421     2.7e-03
iter: 212  15:13:38   -7.935313     8.7e-03
iter: 213  15:13:51   -7.935042     6.5e-02
iter: 214  15:14:04   -7.934960     1.2e-02
iter: 215  15:14:18   -7.934711     2.5e-03
iter: 216  15:14:31   -7.934301     1.3e-02
iter: 217  15:14:44   -7.933739     1.3e-02
iter: 218  15:14:57   -7.932917     3.3e-02
iter: 219  15:15:10   -7.933107     1.5e-03
iter: 220  15:15:23   -7.933172     5.0e-03
iter: 221  15:15:36   -7.933087     7.2e-03
iter: 222  15:15:49   -7.932756     1.6e-01
iter: 223  15:16:02   -7.932812     5.8e-03
iter: 224  15:16:15   -7.932776     9.7e-04
iter: 225  15:16:29   -7.932620     3.6e-03
iter: 226  15:16:42   -7.932491     4.9e-03
iter: 227  15:16:55   -7.932034     1.7e-01
iter: 228  15:17:09   -7.932148     3.0e-03
iter: 229  15:17:23   -7.932149     4.5e-04

Unoccupied orbitals converged after 229 iterations

Converged after 836 iterations.

Dipole moment: (-0.000396, 0.000003, 0.192628) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.653073)
   1 H  ( 0.000000,  0.000000,  0.006577)
   2 H  ( 0.000000,  0.000000,  0.006577)

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

Kinetic:        +11.843638
Potential:      -10.545023
External:        +0.000000
XC:              -6.421836
Entropy (-ST):   +0.000000
Local:           +0.338782
SIC:             +0.000000
--------------------------
Free energy:     -4.784438
Extrapolated:    -4.784438

Spin contamination: 0.977237 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.76068    1.00000    -34.29487    1.00000
    1    -20.42990    1.00000    -20.93338    1.00000
    2    -16.53655    1.00000    -17.23761    1.00000
    3    -13.40612    0.00000    -17.22366    1.00000
    4     -4.11235    0.00000     -4.00413    0.00000
    5     -2.19916    0.00000     -1.91210    0.00000
    6     -1.63391    1.00000     -0.18291    0.00000
    7     -1.07497    0.00000      0.00840    0.00000
    8     -0.81380    0.00000      0.37519    0.00000
    9     -0.37696    0.00000      0.39728    0.00000
   10     -0.28963    0.00000      0.66877    0.00000
   11     -0.16883    0.00000      0.69571    0.00000
   12     -0.08439    0.00000      0.74203    0.00000
   13      0.03763    0.00000      0.77758    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.065     0.065   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.095     0.004   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:                                0.031     0.031   0.0% |
 Hartree integrate/restrict:                 0.042     0.042   0.0% |
 Poisson:                                    0.213     0.014   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.036     0.036   0.0% |
  Communicate to 2D:                         0.035     0.035   0.0% |
  FFT 1D:                                    0.020     0.020   0.0% |
  FFT 2D:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 0.796     0.796   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               10820.511    11.687   0.1% |
 Apply hamiltonian:                          1.590     1.590   0.0% |
 Direct Minimisation step:               10742.650   574.657   5.3% |-|
  Get Search Direction:                   4344.617  4344.617  40.1% |---------------|
  Gradient unoccupied orbitals:            405.736    97.279   0.9% |
   Apply hamiltonian:                      256.463   256.463   2.4% ||
   Orthonormalize:                          51.995     0.133   0.0% |
    calc_s_matrix:                           9.835     9.835   0.1% |
    inverse-cholesky:                       19.497    19.497   0.2% |
    projections:                             0.049     0.049   0.0% |
    rotate_psi_s:                           22.481    22.481   0.2% |
  Inner loop:                             5345.625   450.309   4.2% |-|
   Energy and gradients:                   842.404    56.209   0.5% |
    Unitary gradients:                      98.544    98.544   0.9% |
    e/g grid calculations:                 687.650    55.933   0.5% |
     Apply hamiltonian:                    631.717   631.717   5.8% |-|
   Unitary matrix:                           1.076     1.076   0.0% |
   Update Kohn-Sham energy:               4051.837     0.092   0.0% |
    Density:                               244.292     0.058   0.0% |
     Atomic density matrices:               30.447    30.447   0.3% |
     Mix:                                  166.214   166.214   1.5% ||
     Multipole moments:                      2.237     2.237   0.0% |
     Pseudo density:                        45.336    45.284   0.4% |
      Symmetrize density:                    0.051     0.051   0.0% |
    Hamiltonian:                          3807.452     6.929   0.1% |
     Atomic:                                 0.600     0.591   0.0% |
      XC Correction:                         0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:          0.710     0.710   0.0% |
     Communicate:                          107.541   107.541   1.0% |
     Hartree integrate/restrict:           136.231   136.231   1.3% ||
     New Kinetic Energy:                   179.556   179.556   1.7% ||
     Poisson:                              642.647    32.014   0.3% |
      Communicate from 1D:                  97.582    97.582   0.9% |
      Communicate from 2D:                  91.198    91.198   0.8% |
      Communicate to 1D:                   112.816   112.816   1.0% |
      Communicate to 2D:                   108.945   108.945   1.0% |
      FFT 1D:                               62.110    62.110   0.6% |
      FFT 2D:                              137.983   137.983   1.3% ||
     XC 3D grid:                          2715.467  2715.467  25.1% |---------|
     vbar:                                  17.772    17.772   0.2% |
  Orthonormalize:                           72.013     0.190   0.0% |
   calc_s_matrix:                           13.514    13.514   0.1% |
   inverse-cholesky:                         8.622     8.622   0.1% |
   projections:                              0.111     0.111   0.0% |
   rotate_psi_s:                            49.576    49.576   0.5% |
 Inner loop:                                57.888     1.896   0.0% |
  Energy and gradients:                     15.615     0.208   0.0% |
   Unitary gradients:                        1.227     1.227   0.0% |
   e/g grid calculations:                   14.180     0.317   0.0% |
    Apply hamiltonian:                      13.863    13.863   0.1% |
  Unitary matrix:                            0.004     0.004   0.0% |
  Update Kohn-Sham energy:                  40.373     0.000   0.0% |
   Density:                                  3.658     0.013   0.0% |
    Atomic density matrices:                 0.609     0.609   0.0% |
    Mix:                                     2.565     2.565   0.0% |
    Multipole moments:                       0.127     0.127   0.0% |
    Pseudo density:                          0.343     0.343   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             36.715     0.018   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             1.384     1.384   0.0% |
    Hartree integrate/restrict:              1.271     1.271   0.0% |
    New Kinetic Energy:                      4.517     4.517   0.0% |
    Poisson:                                 4.880     0.288   0.0% |
     Communicate from 1D:                    0.760     0.760   0.0% |
     Communicate from 2D:                    0.764     0.764   0.0% |
     Communicate to 1D:                      0.681     0.681   0.0% |
     Communicate to 2D:                      0.768     0.768   0.0% |
     FFT 1D:                                 0.483     0.483   0.0% |
     FFT 2D:                                 1.136     1.136   0.0% |
    XC 3D grid:                             24.567    24.567   0.2% |
    vbar:                                    0.073     0.073   0.0% |
 Orthonormalize:                             0.087     0.000   0.0% |
  Orthonormalize:                            0.087     0.000   0.0% |
   calc_s_matrix:                            0.016     0.016   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.064     0.064   0.0% |
 Subspace diag:                              6.609     0.006   0.0% |
  calc_h_matrix:                             4.868     0.779   0.0% |
   Apply hamiltonian:                        4.089     4.089   0.0% |
  diagonalize:                               0.107     0.107   0.0% |
  rotate_psi:                                1.627     1.627   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.156    14.156   0.1% |
-------------------------------------------------------------------
Total:                                             10835.827 100.0%

Memory usage: 3.10 GiB
Date: Thu Aug 17 15:18:29 2023
