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

User:   aes38@compute-41
Date:   Thu Sep 28 15:56:41 2023
Arch:   x86_64
Pid:    3264528
CWD:    /users/home/aes38/Rydberg/new/water/complex/FDsic/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/complex/fd/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 177.82 MiB
  Calculator: 36.59 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: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 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': 'PZ-SIC'},
                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: PM_PZ,
                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: True,
                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: 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: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       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: 257.65 MiB
  Calculator: 36.59 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: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  15:56:53    0.000000     5.125831     5.125831      6.0e+00      1.9e+00
iter:   2  15:56:54    0.000000     4.686358     4.686358      1.5e+01      1.5e+00
iter:   3  15:56:55    0.000000     4.063796     4.063796      2.4e+00      2.0e+00
iter:   4  15:56:55    0.000000     3.572636     3.572636      2.5e+00      1.8e+00
iter:   5  15:56:58    0.000000     3.290226     3.290226      2.4e+00      8.7e-01
iter:   6  15:56:58    0.000000     3.250531     3.250531      2.7e+00      7.5e-01
iter:   7  15:56:59    0.000000     3.179432     3.179432      3.3e+00      3.9e-01
iter:   8  15:57:00    0.000000     3.136573     3.136573      4.8e+00      1.6e-01
iter:   9  15:57:01    0.000000     3.112450     3.112450      4.3e+00      2.2e-01
iter:  10  15:57:01    0.000000     3.091487     3.091487      4.7e+00      3.7e-01
iter:  11  15:57:02    0.000000     3.066287     3.066287      2.1e+00      2.6e-01
iter:  12  15:57:04    0.000000     3.048703     3.048703      3.2e+00      8.1e-02
iter:  13  15:57:04    0.000000     3.044995     3.044995      1.6e+00      7.9e-02
iter:  14  15:57:05    0.000000     3.039736     3.039736      2.6e+00      1.1e-01
iter:  15  15:57:06    0.000000     3.035843     3.035843      1.2e+00      8.1e-02
iter:  16  15:57:07    0.000000     3.034446     3.034446      7.3e-01      3.9e-02
iter:  17  15:57:08    0.000000     3.033150     3.033150      1.4e+00      3.6e-02
iter:  18  15:57:08    0.000000     3.031152     3.031152      1.9e+00      5.3e-02
iter:  19  15:57:10    0.000000     3.029545     3.029545      1.6e+00      7.4e-02
iter:  20  15:57:11    0.000000     3.028517     3.028517      6.1e-01      2.9e-02
iter:  21  15:57:11    0.000000     3.028282     3.028282      2.2e-01      2.4e-02
iter:  22  15:57:12    0.000000     3.027965     3.027965      8.5e-01      2.1e-02
iter:  23  15:57:13    0.000000     3.027569     3.027569      8.5e-01      2.3e-02
iter:  24  15:57:14    0.000000     3.027134     3.027134      1.5e+00      2.9e-02
iter:  25  15:57:15    0.000000     3.026541     3.026541      5.7e-01      2.5e-02
iter:  26  15:57:16    0.000000     3.025721     3.025721      1.2e+00      3.0e-02
iter:  27  15:57:17    0.000000     3.024671     3.024671      1.4e+00      3.6e-02
iter:  28  15:57:18    0.000000     3.024393     3.024393      1.1e+00      3.1e-02
iter:  29  15:57:19    0.000000     3.024228     3.024228      7.7e-01      2.5e-02
iter:  30  15:57:20    0.000000     3.024113     3.024113      6.5e-02      1.0e-02
iter:  31  15:57:20    0.000000     3.024074     3.024074      2.0e-01      1.1e-02
iter:  32  15:57:21    0.000000     3.024017     3.024017      3.3e-01      8.1e-03
iter:  33  15:57:22    0.000000     3.023992     3.023992      6.0e-01      1.3e-02
iter:  34  15:57:23    0.000000     3.023953     3.023953      1.1e-01      5.0e-03
iter:  35  15:57:23    0.000000     3.023939     3.023939      3.8e-02      2.8e-03
iter:  36  15:57:24    0.000000     3.023931     3.023931      1.4e-01      6.8e-03
iter:  37  15:57:25    0.000000     3.023925     3.023925      1.0e-01      2.8e-03
iter:  38  15:57:26    0.000000     3.023922     3.023922      6.5e-02      1.6e-03
iter:  39  15:57:27    0.000000     3.023920     3.023920      1.7e-02      1.2e-03
iter:  40  15:57:27    0.000000     3.023919     3.023919      2.4e-02      7.0e-04
iter:  41  15:57:28    0.000000     3.023919     3.023919      1.2e-02      6.7e-04
iter:  42  15:57:29    0.000000     3.023919     3.023919      9.9e-03      2.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:48
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:58:47    -1.901912  +0.11  -4.23c   -0.0000          26
iter:   2 15:59:24    -1.967125  -0.79  -2.80    -0.0000          30
iter:   3 15:59:50    -1.973785  -0.79  -4.19c   +0.0000          21
iter:   4 16:00:22    -1.908238  +1.38  -3.70    -0.0000          25
iter:   5 16:00:48    -1.950505  +1.03  -3.90    -0.0000          21
iter:   6 16:01:21    -1.980780  -0.42  -2.47    -0.0000          25
iter:   7 16:01:51    -1.982468  -1.65  -4.62c   -0.0000          22
iter:   8 16:02:00    -1.982424c -0.68  -4.65c   -0.0000           8
iter:   9 16:02:36    -1.982295c -0.50  -3.28    -0.0000          28
iter:  10 16:02:42    -1.980487c -0.01  -4.62c   -0.0000           4
iter:  11 16:03:15    -1.983246c -1.81  -3.67    -0.0000          25
iter:  12 16:03:21    -1.983322c -2.75  -5.54c   -0.0000           4
iter:  13 16:03:32    -1.983330c -1.77  -5.21c   -0.0000           7
iter:  14 16:03:38    -1.983227c -1.24  -5.13c   -0.0000           4
iter:  15 16:03:42    -1.983384c -2.84  -4.81c   -0.0000           3
iter:  16 16:03:45    -1.983390c -3.03  -4.27c   -0.0000           2
iter:  17 16:03:50    -1.983392c -2.66  -4.66c   -0.0000           3
iter:  18 16:03:54    -1.983358c -1.81  -4.64c   -0.0000           3
iter:  19 16:03:57    -1.983401c -3.49  -4.66c   -0.0000           2
iter:  20 16:04:00    -1.983403c -3.74  -4.54c   -0.0000           2
iter:  21 16:04:03    -1.983403c -3.28  -4.35c   -0.0000           2
iter:  22 16:04:09    -1.983390c -2.24  -5.28c   -0.0000           4
iter:  23 16:04:13    -1.983405c -3.72  -4.99c   -0.0000           2
iter:  24 16:04:16    -1.983406c -4.53  -4.90c   -0.0000           2
iter:  25 16:04:19    -1.983406c -3.84  -4.71c   -0.0000           2
iter:  26 16:04:23    -1.983405c -3.41  -4.71c   -0.0000           2
iter:  27 16:04:26    -1.983406c -3.78  -4.80c   -0.0000           2
iter:  28 16:04:29    -1.983406c -4.97  -5.24c   -0.0000           2
iter:  29 16:04:33    -1.983406c -4.85  -4.47c   -0.0000           3
iter:  30 16:04:36    -1.983406c -4.51  -4.97c   -0.0000           2
iter:  31 16:04:40    -1.983406c -4.46  -4.47c   -0.0000           3
iter:  32 16:04:45    -1.983406c -3.75  -4.46c   -0.0000           3
iter:  33 16:04:48    -1.983406c -5.23  -5.46c   -0.0000           2
iter:  34 16:04:51    -1.983406c -5.10  -5.54c   -0.0000           2
iter:  35 16:04:55    -1.983406c -4.55  -4.43c   -0.0000           3
iter:  36 16:05:16    -1.983402c -3.60  -3.31    -0.0000          16
iter:  37 16:05:21    -1.983404c -4.06  -4.64c   -0.0000           3
iter:  38 16:07:37    -1.981902c -1.55  -1.76    -0.0000         104
iter:  39 16:09:16    -1.985492c -1.78  -4.18c   +0.0000          29
iter:  40 16:11:44    -1.277482  +2.01  -1.65    +0.0000         115
iter:  41 16:16:38    -1.880169  +0.75  -1.87    -0.0000         114
iter:  42 16:17:37    -1.961710  +0.78  -4.37c   -0.0000          48
iter:  43 16:18:10    -1.992876  +0.27  -4.56c   -0.0000          30
iter:  44 16:18:40    -2.001977  -0.56  -4.59c   -0.0000          26
iter:  45 16:19:11    -2.003359  -0.14  -4.79c   -0.0000          27
iter:  46 16:19:46    -1.995208  +0.54  -3.80    -0.0000          31
iter:  47 16:20:14    -1.996903  +0.60  -4.52c   -0.0000          25
iter:  48 16:20:33    -2.010836  -0.39  -4.20c   -0.0000          15
iter:  49 16:20:59    -2.012634  -0.74  -4.02c   -0.0000          23
iter:  50 16:21:27    -2.011685c -0.16  -5.13c   -0.0000          25
iter:  51 16:21:53    -1.987934  +0.95  -4.07c   -0.0000          22
iter:  52 16:22:11    -2.014623  -1.09  -2.24    -0.0000          13
iter:  53 16:22:24    -2.015105  -1.86  -4.70c   -0.0000          10
iter:  54 16:22:41    -2.015144c -1.09  -4.40c   -0.0000          13
iter:  55 16:22:58    -2.011918c +0.01  -4.81c   -0.0000          14
iter:  56 16:23:14    -2.015377c -1.37  -4.31c   -0.0000          12
iter:  57 16:23:29    -2.015557c -2.35  -4.41c   -0.0000          11
iter:  58 16:23:47    -2.015488c -1.42  -4.31c   -0.0000          13
iter:  59 16:24:05    -2.015506c -1.38  -4.56c   -0.0000          13
iter:  60 16:24:32    -2.014236c -0.34  -4.66c   -0.0000          21
iter:  61 16:24:51    -2.015675c -2.53  -4.10c   -0.0000          13
iter:  62 16:24:58    -2.015693c -3.32  -3.95    -0.0000           5
iter:  63 16:25:17    -2.015679c -1.95  -3.93    -0.0000          17
iter:  64 16:25:38    -2.015371c -0.95  -5.26c   +0.0000          18
iter:  65 16:25:49    -2.015695c -2.15  -4.05c   +0.0000           8
iter:  66 16:26:00    -2.015719c -3.54  -3.99    +0.0000           8
iter:  67 16:26:15    -2.015716c -2.61  -4.43c   +0.0000          11
iter:  68 16:26:36    -2.015716c -2.55  -5.01c   +0.0000          16
iter:  69 16:26:55    -2.015642c -1.56  -5.04c   +0.0000          18
iter:  70 16:27:06    -2.015727c -3.53  -3.97    +0.0000           8
iter:  71 16:27:13    -2.015729c -4.28  -4.21c   +0.0000           5
iter:  72 16:27:20    -2.015728c -3.50  -4.32c   +0.0000           5
iter:  73 16:27:27    -2.015714c -2.31  -4.19c   +0.0000           5
iter:  74 16:27:34    -2.015729c -3.99  -4.52c   +0.0000           5
iter:  75 16:27:37    -2.015729c -5.04  -5.50c   +0.0000           2
iter:  76 16:27:40    -2.015729c -4.27  -4.92c   +0.0000           2
iter:  77 16:27:43    -2.015729c -4.34  -5.11c   +0.0000           2
iter:  78 16:27:51    -2.015728c -4.00  -4.94c   +0.0000           6
iter:  79 16:27:54    -2.015728c -4.67  -5.16c   +0.0000           2
iter:  80 16:28:01    -2.015728c -4.42  -4.34c   +0.0000           5
iter:  81 16:28:04    -2.015728c -5.12  -5.60c   +0.0000           2
iter:  82 16:28:07    -2.015728c -5.12  -5.35c   +0.0000           2
iter:  83 16:28:11    -2.015728c -5.11  -5.48c   +0.0000           2
iter:  84 16:28:14    -2.015729c -6.11c -5.51c   +0.0000           2

Occupied states converged after 598 KS and 788 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 84 iterations.

Dipole moment: (0.002723, 0.000086, -0.385152) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.674638)
   1 H  ( 0.000000,  0.000000,  0.013519)
   2 H  ( 0.000000,  0.000000,  0.013519)

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

Kinetic:         +5.407499
Potential:       -4.292618
External:        +0.000000
XC:              -5.836128
Entropy (-ST):   +0.000000
Local:           +0.310598
SIC:             +2.394920
--------------------------
Free energy:     -2.015729
Extrapolated:    -2.015729

Spin contamination: 1.001631 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -41.38496    1.00000    -42.45428    1.00000
    1    -28.44141    1.00000    -28.70901    1.00000
    2    -24.12061    1.00000    -25.51579    1.00000
    3     -2.62538    1.00000    -24.57937    1.00000
    4    -13.59991    0.00000     -4.23866    0.00000
    5     -4.35166    0.00000     -2.12055    0.00000
    6     -2.39799    0.00000     -0.18824    0.00000
    7     -1.22612    0.00000      0.17613    0.00000
    8     -0.70045    0.00000      0.59071    0.00000
    9     -0.63055    0.00000      0.59479    0.00000
   10     -0.35526    0.00000      0.82353    0.00000
   11     -0.31921    0.00000      0.88572    0.00000
   12     -0.24770    0.00000      0.98386    0.00000
   13      0.04315    0.00000      1.29033    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    1    -33.69684    1.00000    1    -32.23683    1.00000
    0    -33.69680    1.00000    3    -32.23683    1.00000
    2    -26.49304    1.00000    0    -28.61493    1.00000
    4    -13.47375    0.00000    2    -28.16986    1.00000
    5     -4.23902    0.00000    4     -4.17047    0.00000
    3     -2.68568    1.00000    5     -1.99692    0.00000
    6     -2.23940    0.00000    7      0.27208    0.00000
   11     -0.80315    0.00000    6      0.32713    0.00000
   12     -0.70707    0.00000    8      0.59190    0.00000
    8     -0.63510    0.00000   13      0.63778    0.00000
   13     -0.50805    0.00000    9      0.71008    0.00000
    9     -0.40783    0.00000   12      0.72679    0.00000
    7     -0.39577    0.00000   11      0.77000    0.00000
   10     -0.37657    0.00000   10      0.92928    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.840382 -12.125297  -0.284915    1.000  1.000
band:   1   11.840375 -12.125288  -0.284913    1.000  1.000
band:   2   11.606844 -12.059173  -0.452329    1.000  1.000
band:   3    1.814414  -2.024582  -0.210168    1.000  1.000
---------------------------------------------------------
Total       37.102015 -38.334339  -1.232324


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.578429 -10.874923  -0.296494    1.000  1.000
band:   1   11.431903 -11.702540  -0.270637    1.000  1.000
band:   2   11.920855 -12.245683  -0.324828    1.000  1.000
band:   3   11.431900 -11.702537  -0.270637    1.000  1.000
---------------------------------------------------------
Total       45.363087 -46.525683  -1.162596


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.032     0.032   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.466     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:                 0.015     0.015   0.0% |
 Poisson:                                    0.097     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:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.005     0.005   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.313     0.313   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1883.375     0.656   0.0% |
 Apply hamiltonian:                          0.066     0.066   0.0% |
 Density:                                    0.021     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.016     0.016   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1844.181    11.661   0.6% |
  Get Search Direction:                     45.568    45.568   2.4% ||
  Inner loop:                             1783.882    58.735   3.1% ||
   Density:                                  0.158     0.000   0.0% |
    Atomic density matrices:                 0.026     0.026   0.0% |
    Mix:                                     0.098     0.098   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.034     0.034   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  1200.912    17.660   0.9% |
    KS e/g grid calculations:               63.084     8.207   0.4% |
     Apply hamiltonian:                     54.877    54.877   2.9% ||
    SIC e/g grid calculations:            1107.471    13.525   0.7% |
     Get Pseudo Potential:                 716.358   716.358  37.8% |--------------|
     PAW:                                  377.589   377.589  19.9% |-------|
    Unitary gradients:                      12.697    12.697   0.7% |
   Hamiltonian:                              2.681     0.008   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.218     0.218   0.0% |
    Hartree integrate/restrict:              0.092     0.092   0.0% |
    New Kinetic Energy:                      0.092     0.092   0.0% |
    Poisson:                                 0.548     0.023   0.0% |
     Communicate from 1D:                    0.121     0.121   0.0% |
     Communicate from 2D:                    0.098     0.098   0.0% |
     Communicate to 1D:                      0.097     0.097   0.0% |
     Communicate to 2D:                      0.110     0.110   0.0% |
     FFT 1D:                                 0.034     0.034   0.0% |
     FFT 2D:                                 0.065     0.065   0.0% |
    XC 3D grid:                              1.710     1.710   0.1% |
    vbar:                                    0.011     0.011   0.0% |
   Unitary matrix:                           0.562     0.562   0.0% |
   Update Kohn-Sham energy:                520.834     0.053   0.0% |
    Density:                                28.871     0.027   0.0% |
     Atomic density matrices:                4.317     4.317   0.2% |
     Mix:                                   18.066    18.066   1.0% |
     Multipole moments:                      0.140     0.140   0.0% |
     Pseudo density:                         6.321     6.298   0.3% |
      Symmetrize density:                    0.023     0.023   0.0% |
    Hamiltonian:                           491.910     1.386   0.1% |
     Atomic:                                 0.237     0.234   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.349     0.349   0.0% |
     Communicate:                           41.065    41.065   2.2% ||
     Hartree integrate/restrict:            17.882    17.882   0.9% |
     New Kinetic Energy:                    16.336    16.336   0.9% |
     Poisson:                               98.880     4.405   0.2% |
      Communicate from 1D:                  20.999    20.999   1.1% |
      Communicate from 2D:                  17.839    17.839   0.9% |
      Communicate to 1D:                    16.741    16.741   0.9% |
      Communicate to 2D:                    20.155    20.155   1.1% |
      FFT 1D:                                6.317     6.317   0.3% |
      FFT 2D:                               12.424    12.424   0.7% |
     XC 3D grid:                           313.597   313.597  16.5% |------|
     vbar:                                   2.178     2.178   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                            3.069     0.039   0.0% |
   calc_s_matrix:                            0.511     0.511   0.0% |
   inverse-cholesky:                         0.419     0.419   0.0% |
   projections:                              0.025     0.025   0.0% |
   rotate_psi_s:                             2.074     2.074   0.1% |
 Hamiltonian:                                0.418     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.083     0.004   0.0% |
   Communicate from 1D:                      0.017     0.017   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.014     0.014   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.267     0.267   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Initial Localization:                      37.238     0.577   0.0% |
  Inner loop:                               36.660     0.392   0.0% |
   Energy and gradients:                    36.260     0.127   0.0% |
    SIC e/g grid calculations:              35.943     0.464   0.0% |
     Get Pseudo Potential:                  22.858    22.858   1.2% |
     PAW:                                   12.621    12.621   0.7% |
    Unitary gradients:                       0.190     0.190   0.0% |
   Unitary matrix:                           0.008     0.008   0.0% |
 Orthonormalize:                             0.036     0.000   0.0% |
  Orthonormalize:                            0.036     0.000   0.0% |
   calc_s_matrix:                            0.006     0.006   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.025     0.025   0.0% |
 SIC e/g grid calculations:                  0.759     0.016   0.0% |
  Get Pseudo Potential:                      0.480     0.480   0.0% |
  PAW:                                       0.263     0.263   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.046    13.046   0.7% |
-------------------------------------------------------------------
Total:                                              1896.920 100.0%

Memory usage: 728.23 MiB
Date: Thu Sep 28 16:28:18 2023
