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

User:   aes38@compute-51
Date:   Thu Aug 17 12:17:55 2023
Arch:   x86_64
Pid:    546846
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/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: {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: 328.68 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: 809.30 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 12:20:26    -6.684493  +0.64  -5.50c   +0.0000
iter:   2 12:21:25    -7.097724  -0.14  -5.05c   +0.0000
iter:   3 12:22:20    -7.155914  -0.71  -5.14c   +0.0000
iter:   4 12:23:13    -7.195938  -0.90  -5.26c   +0.0000
iter:   5 12:24:07    -7.188035  +0.31  -5.24c   +0.0000
iter:   6 12:24:53    -7.221377  +0.02  -4.87c   +0.0000
iter:   7 12:25:38    -7.227451  -0.56  -5.16c   +0.0000
iter:   8 12:26:17    -7.226684  -0.11  -4.72c   +0.0000
iter:   9 12:26:56    -7.228980c -2.26  -4.81c   +0.0000
iter:  10 12:27:35    -7.229006c -1.64  -4.90c   +0.0000
iter:  11 12:28:15    -7.228900c -1.02  -4.63c   +0.0000
iter:  12 12:28:54    -7.227329c -0.19  -4.83c   +0.0000
iter:  13 12:29:27    -7.229161c -2.03  -4.91c   +0.0000
iter:  14 12:30:00    -7.229191c -3.18  -4.93c   +0.0000
iter:  15 12:30:33    -7.229182c -2.04  -4.78c   +0.0000
iter:  16 12:31:06    -7.229182c -2.02  -5.10c   +0.0000
iter:  17 12:31:31    -7.229210c -3.84  -4.43c   +0.0000
iter:  18 12:31:58    -7.229210c -4.20  -4.83c   +0.0000
iter:  19 12:32:24    -7.229211c -4.45  -4.67c   +0.0000
iter:  20 12:32:51    -7.229209c -3.12  -4.75c   +0.0000
iter:  21 12:33:16    -7.229211c -4.87  -5.25c   +0.0000
iter:  22 12:33:41    -7.229211c -5.72  -5.55c   +0.0000
iter:  23 12:34:07    -7.229211c -4.96  -5.21c   +0.0000
iter:  24 12:34:31    -7.229211c -4.50  -5.29c   +0.0000
iter:  25 12:34:56    -7.229211c -5.75  -5.62c   +0.0000
iter:  26 12:35:22    -7.229211c -6.31  -6.10c   +0.0000
iter:  27 12:35:48    -7.229211c -5.76  -5.59c   +0.0000
iter:  28 12:36:14    -7.229211c -5.21  -5.65c   +0.0000
iter:  29 12:36:40    -7.229211c -6.40  -6.37c   +0.0000
iter:  30 12:37:06    -7.229211c -7.08  -6.21c   +0.0000
iter:  31 12:37:31    -7.229211c -6.63  -6.16c   +0.0000
iter:  32 12:37:57    -7.229211c -5.82  -6.04c   +0.0000
iter:  33 12:38:23    -7.229211c -6.60  -6.09c   +0.0000
iter:  34 12:38:48    -7.229211c -7.60c -6.42c   +0.0000

Occupied states converged after 86 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:38:59  -12.612755     2.6e+00
iter:   2  12:39:11  -12.793809     4.1e+00
iter:   3  12:39:26  -12.852103     9.5e+00
iter:   4  12:39:40  -12.872270     6.0e+00
iter:   5  12:39:53  -12.788746     2.1e+02
iter:   6  12:40:06  -12.803532     5.5e+01
iter:   7  12:40:21  -12.800998     5.0e+01
iter:   8  12:40:35  -12.796885     8.3e+01
iter:   9  12:40:48  -12.833568     8.2e+01
iter:  10  12:41:02  -12.835619     1.3e+02
iter:  11  12:41:16  -12.888322     1.1e+01
iter:  12  12:41:30  -12.897949     1.2e+01
iter:  13  12:41:44  -12.901073     8.3e+00
iter:  14  12:41:57  -12.891062     3.5e+01
iter:  15  12:42:10  -12.901644     2.1e+00
iter:  16  12:42:25  -12.904351     3.9e+00
iter:  17  12:42:39  -12.896634     2.8e+01
iter:  18  12:42:53  -12.906527     1.8e+00
iter:  19  12:43:06  -12.907930     1.0e+00
iter:  20  12:43:21  -12.904783     1.3e+01
iter:  21  12:43:35  -12.907031     3.2e+00
iter:  22  12:43:48  -12.908532     2.7e-01
iter:  23  12:44:02  -12.908688     3.8e-01
iter:  24  12:44:16  -12.908422     1.2e+00
iter:  25  12:44:29  -12.881365     8.2e+01
iter:  26  12:44:43  -12.908816     7.9e-01
iter:  27  12:44:56  -12.909151     1.6e-01
iter:  28  12:45:10  -12.909315     6.0e-01
iter:  29  12:45:24  -12.909396     4.9e-01
iter:  30  12:45:37  -12.899613     2.9e+01
iter:  31  12:45:51  -12.909367     5.1e-01
iter:  32  12:46:04  -12.909539     9.8e-02
iter:  33  12:46:18  -12.909456     2.3e-01
iter:  34  12:46:32  -12.909396     4.1e-01
iter:  35  12:46:46  -12.906231     9.0e+00
iter:  36  12:47:00  -12.909423     6.5e-02
iter:  37  12:47:13  -12.909505     9.1e-03
iter:  38  12:47:27  -12.909564     2.2e-01
iter:  39  12:47:41  -12.908711     3.1e+00
iter:  40  12:47:55  -12.909606     4.0e-01
iter:  41  12:48:09  -12.909677     2.9e-01
iter:  42  12:48:22  -12.909518     7.4e-01
iter:  43  12:48:36  -12.909298     1.3e+00
iter:  44  12:48:49  -12.909047     1.5e+00
iter:  45  12:49:03  -12.909750     1.6e-01
iter:  46  12:49:17  -12.909915     4.3e-01
iter:  47  12:49:31  -12.909814     8.5e-01
iter:  48  12:49:44  -12.909489     1.5e+00
iter:  49  12:49:57  -12.910048     1.1e-01
iter:  50  12:50:10  -12.910131     8.3e-02
iter:  51  12:50:24  -12.910120     1.7e-01
iter:  52  12:50:37  -12.909822     1.3e+00
iter:  53  12:50:51  -12.910144     2.6e-01
iter:  54  12:51:05  -12.910281     3.2e-02
iter:  55  12:51:18  -12.910345     2.0e-02
iter:  56  12:51:31  -12.910016     1.2e+00
iter:  57  12:51:44  -12.910387     1.5e-01
iter:  58  12:51:57  -12.910436     3.3e-02
iter:  59  12:52:11  -12.910443     5.5e-02
iter:  60  12:52:24  -12.910264     7.1e-01
iter:  61  12:52:37  -12.910462     9.6e-02
iter:  62  12:52:51  -12.910490     2.7e-02
iter:  63  12:53:05  -12.910469     1.0e-01
iter:  64  12:53:18  -12.910452     1.8e-01
iter:  65  12:53:33  -12.909819     1.9e+00
iter:  66  12:53:46  -12.910515     2.0e-02
iter:  67  12:53:59  -12.910531     1.6e-03
iter:  68  12:54:12  -12.910536     5.5e-02
iter:  69  12:54:26  -12.910494     2.1e-01
iter:  70  12:54:39  -12.910574     1.9e-02
iter:  71  12:54:52  -12.910588     3.5e-03
iter:  72  12:55:06  -12.910580     4.3e-02
iter:  73  12:55:19  -12.910547     1.5e-01
iter:  74  12:55:32  -12.910596     1.2e-02
iter:  75  12:55:45  -12.910600     5.5e-03
iter:  76  12:55:59  -12.910596     1.5e-02
iter:  77  12:56:12  -12.910561     1.2e-01
iter:  78  12:56:25  -12.910598     3.3e-02
iter:  79  12:56:38  -12.910611     9.6e-03
iter:  80  12:56:51  -12.910615     1.2e-02
iter:  81  12:57:05  -12.910623     1.5e-02
iter:  82  12:57:18  -12.910538     2.6e-01
iter:  83  12:57:32  -12.910634     9.2e-03
iter:  84  12:57:45  -12.910640     9.4e-04
iter:  85  12:57:58  -12.910640     2.0e-02
iter:  86  12:58:12  -12.910644     2.2e-02
iter:  87  12:58:25  -12.910617     1.3e-01
iter:  88  12:58:39  -12.910661     1.4e-03
iter:  89  12:58:52  -12.910663     7.5e-03
iter:  90  12:59:06  -12.910664     2.5e-02
iter:  91  12:59:19  -12.910664     4.3e-02
iter:  92  12:59:34  -12.910646     1.1e-01
iter:  93  12:59:48  -12.910689     3.5e-03
iter:  94  13:00:02  -12.910692     2.4e-03
iter:  95  13:00:15  -12.910696     8.8e-03
iter:  96  13:00:28  -12.910680     7.8e-02
iter:  97  13:00:42  -12.910708     1.3e-02
iter:  98  13:00:57  -12.910721     3.0e-03
iter:  99  13:01:10  -12.910729     8.1e-03
iter: 100  13:01:24  -12.910717     9.1e-02
iter: 101  13:01:38  -12.910761     2.0e-02
iter: 102  13:01:51  -12.910778     6.5e-03
iter: 103  13:02:04  -12.910785     3.8e-02
iter: 104  13:02:18  -12.910742     2.5e-01
iter: 105  13:02:32  -12.910648     4.5e-01
iter: 106  13:02:45  -12.909854     1.1e+00
iter: 107  13:02:59  -12.908351     1.8e+00
iter: 108  13:03:14  -12.906325     2.5e+00
iter: 109  13:03:26  -12.904516     2.9e+00
iter: 110  13:03:39  -12.902780     6.2e+00
iter: 111  13:03:52  -12.900880     1.4e+01
iter: 112  13:04:06  -12.899565     1.9e+01
iter: 113  13:04:19  -12.902416     1.1e+01
iter: 114  13:04:31  -12.882762     6.7e+01
iter: 115  13:04:46  -12.904124     9.5e+00
iter: 116  13:05:00  -12.907787     1.7e+00
iter: 117  13:05:13  -12.906628     5.4e+00
iter: 118  13:05:26  -12.905188     1.1e+01
iter: 119  13:05:39  -12.909262     8.4e-01
iter: 120  13:05:53  -12.909489     3.8e-01
iter: 121  13:06:07  -12.903703     1.1e+01
iter: 122  13:06:21  -12.906646     2.1e+00
iter: 123  13:06:34  -12.906581     4.1e+00
iter: 124  13:06:48  -12.902208     1.4e+01
iter: 125  13:07:02  -12.900639     1.5e+01
iter: 126  13:07:16  -12.905348     4.1e+00
iter: 127  13:07:30  -12.906408     3.7e+00
iter: 128  13:07:43  -12.905325     3.8e+00
iter: 129  13:07:57  -12.891454     3.5e+01
iter: 130  13:08:11  -12.906312     2.0e-01
iter: 131  13:08:25  -12.906843     1.9e+00
iter: 132  13:08:38  -12.906180     4.4e+00
iter: 133  13:08:52  -12.905109     6.2e+00
iter: 134  13:09:06  -12.907619     1.8e-01
iter: 135  13:09:20  -12.907804     1.1e-01
iter: 136  13:09:33  -12.907658     4.1e-01
iter: 137  13:09:46  -12.906544     3.3e+00
iter: 138  13:10:01  -12.907346     1.4e-01
iter: 139  13:10:14  -12.907338     9.4e-02
iter: 140  13:10:27  -12.906150     1.1e+00
iter: 141  13:10:41  -12.904151     5.3e+00
iter: 142  13:10:54  -12.905194     3.0e+00
iter: 143  13:11:07  -12.901768     8.7e+00
iter: 144  13:11:20  -12.903133     2.9e+00
iter: 145  13:11:34  -12.904253     1.9e+00
iter: 146  13:11:48  -12.899363     1.4e+01
iter: 147  13:12:00  -12.902785     2.3e+00
iter: 148  13:12:13  -12.903583     6.0e-01
iter: 149  13:12:27  -12.902718     8.8e-01
iter: 150  13:12:40  -12.896330     1.6e+01
iter: 151  13:12:54  -12.901318     2.1e+00
iter: 152  13:13:07  -12.901607     6.9e-01
iter: 153  13:13:21  -12.900350     2.6e+00
iter: 154  13:13:34  -12.896785     1.1e+01
iter: 155  13:13:47  -12.899357     1.1e+00
iter: 156  13:14:01  -12.899779     2.2e-01
iter: 157  13:14:15  -12.899182     9.4e-01
iter: 158  13:14:29  -12.893328     1.7e+01
iter: 159  13:14:42  -12.898370     2.5e+00
iter: 160  13:14:56  -12.899166     1.5e-01
iter: 161  13:15:11  -12.898709     7.5e-01
iter: 162  13:15:24  -12.897475     3.7e+00
iter: 163  13:15:37  -12.896969     3.0e+00
iter: 164  13:15:51  -12.898247     1.3e-01
iter: 165  13:16:04  -12.898197     7.3e-01
iter: 166  13:16:18  -12.898126     6.9e-01
iter: 167  13:16:32  -12.883776     3.8e+01
iter: 168  13:16:44  -12.897475     1.6e+00
iter: 169  13:16:58  -12.898171     9.9e-02
iter: 170  13:17:11  -12.897500     1.7e+00
iter: 171  13:17:24  -12.896560     3.7e+00
iter: 172  13:17:37  -12.895136     5.2e+00
iter: 173  13:17:51  -12.896920     2.1e-01
iter: 174  13:18:04  -12.897043     8.0e-01
iter: 175  13:18:17  -12.896901     9.5e-01
iter: 176  13:18:30  -12.882660     3.7e+01
iter: 177  13:18:43  -12.896372     1.3e+00
iter: 178  13:18:57  -12.896993     7.9e-02
iter: 179  13:19:12  -12.896292     1.8e+00
iter: 180  13:19:25  -12.895784     2.4e+00
iter: 181  13:19:38  -12.892672     8.7e+00
iter: 182  13:19:52  -12.895923     9.4e-02
iter: 183  13:20:04  -12.896112     2.2e-01
iter: 184  13:20:18  -12.895953     7.2e-01
iter: 185  13:20:32  -12.895055     2.6e+00
iter: 186  13:20:45  -12.892842     5.8e+00
iter: 187  13:20:59  -12.895129     2.8e-01
iter: 188  13:21:12  -12.894778     1.3e+00
iter: 189  13:21:26  -12.894569     1.2e+00
iter: 190  13:21:41  -12.886681     1.9e+01
iter: 191  13:21:54  -12.893554     8.1e-01
iter: 192  13:22:08  -12.893502     1.4e+00
iter: 193  13:22:22  -12.892841     2.1e+00
iter: 194  13:22:36  -12.875537     4.5e+01
iter: 195  13:22:49  -12.891371     2.9e+00
iter: 196  13:23:03  -12.892486     3.0e-01
iter: 197  13:23:17  -12.890893     3.4e+00
iter: 198  13:23:31  -12.888709     7.6e+00
iter: 199  13:23:44  -12.877787     3.6e+01
iter: 200  13:23:55  -12.890276     2.2e-01
iter: 201  13:24:08  -12.890660     3.7e-01
iter: 202  13:24:21  -12.889705     2.6e+00
iter: 203  13:24:35  -12.886120     9.6e+00
iter: 204  13:24:48  -12.888444     9.3e-01
iter: 205  13:25:01  -12.888173     1.2e+00
iter: 206  13:25:15  -12.883261     1.4e+01
iter: 207  13:25:29  -12.888091     3.4e-01
iter: 208  13:25:42  -12.888376     1.9e-01
iter: 209  13:25:55  -12.888329     4.8e-01
iter: 210  13:26:10  -12.879600     2.4e+01
iter: 211  13:26:22  -12.887550     1.8e+00
iter: 212  13:26:35  -12.887982     2.9e-01
iter: 213  13:26:49  -12.886578     3.0e+00
iter: 214  13:27:03  -12.885493     5.0e+00
iter: 215  13:27:17  -12.876679     2.7e+01
iter: 216  13:27:30  -12.886498     4.2e-01
iter: 217  13:27:44  -12.886832     1.2e-01
iter: 218  13:27:58  -12.886759     4.2e-01
iter: 219  13:28:11  -12.884268     6.7e+00
iter: 220  13:28:24  -12.886413     7.9e-01
iter: 221  13:28:38  -12.886553     2.3e-01
iter: 222  13:28:51  -12.886310     5.1e-01
iter: 223  13:29:05  -12.883110     8.5e+00
iter: 224  13:29:18  -12.885910     6.0e-01
iter: 225  13:29:31  -12.886130     6.6e-02
iter: 226  13:29:44  -12.885956     3.7e-01
iter: 227  13:29:58  -12.885319     1.8e+00
iter: 228  13:30:12  -12.885518     7.6e-01
iter: 229  13:30:25  -12.885674     3.0e-01
iter: 230  13:30:39  -12.885681     3.5e-01
iter: 231  13:30:52  -12.885195     1.6e+00
iter: 232  13:31:05  -12.883913     4.9e+00
iter: 233  13:31:19  -12.885670     8.8e-02
iter: 234  13:31:33  -12.885723     1.4e-02
iter: 235  13:31:46  -12.885597     4.0e-01
iter: 236  13:31:59  -12.885575     3.6e-01
iter: 237  13:32:13  -12.884186     3.7e+00
iter: 238  13:32:27  -12.885596     5.1e-02
iter: 239  13:32:40  -12.885624     8.8e-03
iter: 240  13:32:53  -12.885560     1.1e-01
iter: 241  13:33:07  -12.885333     6.1e-01
iter: 242  13:33:20  -12.885496     5.3e-02
iter: 243  13:33:33  -12.885509     1.1e-02
iter: 244  13:33:46  -12.885317     4.3e-01
iter: 245  13:33:59  -12.885403     1.3e-01
iter: 246  13:34:12  -12.885438     7.6e-02
iter: 247  13:34:25  -12.885431     7.4e-02
iter: 248  13:34:38  -12.885426     6.1e-02
iter: 249  13:34:51  -12.885418     6.7e-02
iter: 250  13:35:04  -12.884026     3.5e+00
iter: 251  13:35:17  -12.885282     4.6e-02
iter: 252  13:35:30  -12.885325     5.5e-02
iter: 253  13:35:45  -12.885099     6.8e-01
iter: 254  13:35:58  -12.884143     3.0e+00
iter: 255  13:36:12  -12.885262     6.7e-02
iter: 256  13:36:25  -12.885288     2.3e-03
iter: 257  13:36:38  -12.885188     1.8e-01
iter: 258  13:36:52  -12.885155     1.5e-01
iter: 259  13:37:05  -12.885113     4.0e-02
iter: 260  13:37:18  -12.885132     9.9e-04
iter: 261  13:37:32  -12.885114     1.2e-02
iter: 262  13:37:45  -12.884978     3.7e-01
iter: 263  13:37:58  -12.885032     1.1e-01
iter: 264  13:38:11  -12.885068     2.0e-02
iter: 265  13:38:25  -12.885056     5.5e-02
iter: 266  13:38:38  -12.885041     8.2e-02
iter: 267  13:38:51  -12.885049     5.6e-02
iter: 268  13:39:04  -12.885074     7.4e-03
iter: 269  13:39:17  -12.885080     5.8e-03
iter: 270  13:39:30  -12.885060     6.1e-02
iter: 271  13:39:43  -12.885066     2.9e-02
iter: 272  13:39:58  -12.885047     6.1e-02
iter: 273  13:40:11  -12.885055     2.5e-02
iter: 274  13:40:25  -12.885055     1.2e-02
iter: 275  13:40:38  -12.884992     1.8e-01
iter: 276  13:40:52  -12.885050     1.7e-02
iter: 277  13:41:04  -12.885060     2.4e-03
iter: 278  13:41:17  -12.885057     9.7e-03
iter: 279  13:41:30  -12.885042     4.2e-02
iter: 280  13:41:44  -12.885013     7.3e-02
iter: 281  13:41:56  -12.885043     3.1e-03
iter: 282  13:42:10  -12.885044     8.9e-04
iter: 283  13:42:23  -12.885035     8.2e-03
iter: 284  13:42:35  -12.885015     4.4e-02
iter: 285  13:42:49  -12.885022     5.0e-03
iter: 286  13:43:02  -12.885022     5.3e-04
iter: 287  13:43:16  -12.885016     1.7e-02
iter: 288  13:43:29  -12.884989     8.6e-02
iter: 289  13:43:44  -12.885019     1.5e-03
iter: 290  13:43:56  -12.885020     1.9e-03
iter: 291  13:44:09  -12.885017     9.5e-03
iter: 292  13:44:22  -12.885015     1.0e-02
iter: 293  13:44:36  -12.885013     9.6e-03
iter: 294  13:44:49  -12.885015     3.9e-04

Unoccupied orbitals converged after 294 iterations

Converged after 34 iterations.

Dipole moment: (0.000000, 0.000000, 0.301200) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.596167)
   1 H  ( 0.000000,  0.000000,  0.023267)
   2 H  ( 0.000000,  0.000000,  0.023267)

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

Kinetic:        +18.398484
Potential:      -17.360073
External:        +0.000000
XC:              -8.587259
Entropy (-ST):   +0.000000
Local:           +0.319637
SIC:             +0.000000
--------------------------
Free energy:     -7.229211
Extrapolated:    -7.229211

Spin contamination: 0.928401 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.93313    1.00000    -31.24218    1.00000
    1    -17.65330    1.00000    -17.93793    1.00000
    2    -14.05857    1.00000    -14.61248    1.00000
    3    -11.05999    0.00000    -14.55952    1.00000
    4     -2.92115    1.00000     -1.91924    0.00000
    5     -1.23952    0.00000     -0.00016    0.00000
    6     -0.46398    0.00000      0.24263    0.00000
    7     -0.42539    0.00000      0.30443    0.00000
    8     -0.07546    0.00000      0.47237    0.00000
    9      0.15427    0.00000      0.61994    0.00000
   10      0.36342    0.00000      0.76551    0.00000
   11      0.36464    0.00000      0.77377    0.00000
   12      0.42683    0.00000      0.78712    0.00000
   13      0.43029    0.00000      0.87828    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.384     0.384   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.868     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:                                0.128     0.128   0.0% |
 Hartree integrate/restrict:                 0.202     0.202   0.0% |
 Poisson:                                    0.651     0.043   0.0% |
  Communicate from 1D:                       0.108     0.108   0.0% |
  Communicate from 2D:                       0.109     0.109   0.0% |
  Communicate to 1D:                         0.092     0.092   0.0% |
  Communicate to 2D:                         0.112     0.112   0.0% |
  FFT 1D:                                    0.054     0.054   0.0% |
  FFT 2D:                                    0.133     0.133   0.0% |
 XC 3D grid:                                 2.876     2.876   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5194.604     4.922   0.1% |
 Apply hamiltonian:                          1.636     1.636   0.0% |
 Direct Minimisation step:                5181.061   325.904   6.2% |-|
  Get Search Direction:                   3735.668  3735.668  71.4% |----------------------------|
  Gradient unoccupied orbitals:            517.684   122.628   2.3% ||
   Apply hamiltonian:                      330.123   330.123   6.3% |--|
   Orthonormalize:                          64.933     0.157   0.0% |
    calc_s_matrix:                          12.263    12.263   0.2% |
    inverse-cholesky:                       23.958    23.958   0.5% |
    projections:                             0.124     0.124   0.0% |
    rotate_psi_s:                           28.431    28.431   0.5% |
  Inner loop:                              593.976    31.498   0.6% |
   Energy and gradients:                   159.616     2.177   0.0% |
    Unitary gradients:                      15.384    15.384   0.3% |
    e/g grid calculations:                 142.054     3.476   0.1% |
     Apply hamiltonian:                    138.579   138.579   2.6% ||
   Unitary matrix:                           0.101     0.101   0.0% |
   Update Kohn-Sham energy:                402.761     0.014   0.0% |
    Density:                                37.383     0.003   0.0% |
     Atomic density matrices:                6.856     6.856   0.1% |
     Mix:                                   26.049    26.049   0.5% |
     Multipole moments:                      1.490     1.490   0.0% |
     Pseudo density:                         2.985     2.983   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           365.364     0.195   0.0% |
     Atomic:                                 0.061     0.061   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.051     0.051   0.0% |
     Communicate:                           13.116    13.116   0.3% |
     Hartree integrate/restrict:            12.033    12.033   0.2% |
     New Kinetic Energy:                    41.474    41.474   0.8% |
     Poisson:                               50.931     3.326   0.1% |
      Communicate from 1D:                   7.570     7.570   0.1% |
      Communicate from 2D:                   8.082     8.082   0.2% |
      Communicate to 1D:                     8.131     8.131   0.2% |
      Communicate to 2D:                     8.725     8.725   0.2% |
      FFT 1D:                                4.516     4.516   0.1% |
      FFT 2D:                               10.582    10.582   0.2% |
     XC 3D grid:                           246.825   246.825   4.7% |-|
     vbar:                                   0.679     0.679   0.0% |
  Orthonormalize:                            7.829     0.026   0.0% |
   calc_s_matrix:                            1.361     1.361   0.0% |
   inverse-cholesky:                         2.952     2.952   0.1% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             3.484     3.484   0.1% |
 Inner loop:                                 6.619     0.608   0.0% |
  Energy and gradients:                      1.663     0.013   0.0% |
   Unitary gradients:                        0.143     0.143   0.0% |
   e/g grid calculations:                    1.507     0.042   0.0% |
    Apply hamiltonian:                       1.465     1.465   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.348     0.000   0.0% |
   Density:                                  0.447     0.000   0.0% |
    Atomic density matrices:                 0.078     0.078   0.0% |
    Mix:                                     0.314     0.314   0.0% |
    Multipole moments:                       0.011     0.011   0.0% |
    Pseudo density:                          0.045     0.045   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.900     0.015   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:                             0.172     0.172   0.0% |
    Hartree integrate/restrict:              0.129     0.129   0.0% |
    New Kinetic Energy:                      0.467     0.467   0.0% |
    Poisson:                                 0.487     0.033   0.0% |
     Communicate from 1D:                    0.062     0.062   0.0% |
     Communicate from 2D:                    0.067     0.067   0.0% |
     Communicate to 1D:                      0.087     0.087   0.0% |
     Communicate to 2D:                      0.084     0.084   0.0% |
     FFT 1D:                                 0.047     0.047   0.0% |
     FFT 2D:                                 0.107     0.107   0.0% |
    XC 3D grid:                              2.623     2.623   0.1% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.366     0.000   0.0% |
  Orthonormalize:                            0.366     0.001   0.0% |
   calc_s_matrix:                            0.056     0.056   0.0% |
   inverse-cholesky:                         0.124     0.124   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.185     0.185   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      30.646    30.646   0.6% |
-------------------------------------------------------------------
Total:                                              5229.504 100.0%

Memory usage: 2.13 GiB
Date: Thu Aug 17 13:45:05 2023
