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

User:   aes38@compute-50
Date:   Wed Aug 23 07:29:21 2023
Arch:   x86_64
Pid:    467593
CWD:    /users/home/aes38/Rydberg/new/water/sicreal/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 /users/home/aes38/Rydberg/new/water/Real/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: {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: 318.12 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': '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,
                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}

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.)

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

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 08:03:17    -0.986774  +0.15  -3.63    -0.0000
iter:   2 08:13:48    -1.066931  -0.76  -5.71c   -0.0000
iter:   3 08:22:18    -1.076980  -0.94  -5.28c   +0.0000
iter:   4 08:32:34    -1.034606  +1.08  -4.03c   -0.0000
iter:   5 08:38:37    -1.030934  +1.32  -4.33c   +0.0000
iter:   6 08:46:34    -1.094354  -0.59  -3.87    +0.0000
iter:   7 08:51:23    -1.095918  -0.90  -5.08c   +0.0000
iter:   8 09:00:56    -1.095675c -0.27  -5.17c   +0.0000
iter:   9 09:10:32    -1.082722  +0.72  -3.61    +0.0000
iter:  10 09:14:35    -1.097667  -0.72  -5.34c   +0.0000
iter:  11 09:19:08    -1.098426  -1.25  -4.16c   +0.0000
iter:  12 09:24:47    -1.098624c -1.09  -4.59c   +0.0000
iter:  13 09:33:50    -1.096200c -0.01  -4.72c   +0.0000
iter:  14 09:38:14    -1.098949c -1.69  -5.94c   +0.0000
iter:  15 09:41:26    -1.099034c -2.17  -5.90c   +0.0000
iter:  16 09:45:16    -1.099058c -1.84  -5.15c   +0.0000
iter:  17 09:49:04    -1.098559c -0.71  -5.47c   +0.0000
iter:  18 09:49:48    -1.099096c -2.18  -3.95    +0.0000
iter:  19 09:50:35    -1.099118c -3.67  -4.35c   +0.0000
iter:  20 09:54:38    -1.099116c -2.79  -5.60c   +0.0000
iter:  21 09:55:25    -1.099116c -2.66  -4.22c   +0.0000
iter:  22 09:56:10    -1.099102c -2.13  -4.16c   +0.0000
iter:  23 09:56:55    -1.099123c -4.05  -4.61c   +0.0000
iter:  24 09:57:42    -1.099123c -4.61  -5.08c   +0.0000
iter:  25 10:04:38    -1.099123c -3.91  -5.82c   +0.0000
iter:  26 10:05:23    -1.099123c -3.77  -4.68c   +0.0000
iter:  27 10:13:26    -1.099123c -3.92  -4.43c   +0.0000
iter:  28 10:14:12    -1.099123c -4.59  -5.20c   +0.0000
iter:  29 10:14:57    -1.099123c -5.11  -5.05c   +0.0000
iter:  30 10:15:42    -1.099123c -4.76  -5.09c   +0.0000
iter:  31 10:16:27    -1.099123c -4.85  -4.98c   +0.0000
iter:  32 10:17:11    -1.099123c -4.41  -4.86c   +0.0000
iter:  33 10:30:35    -1.099122c -4.76  -3.54    +0.0000
iter:  34 10:31:22    -1.099122c -4.43  -5.18c   +0.0000
iter:  35 10:34:54    -1.099115c -2.59  -5.30c   +0.0000
iter:  36 10:38:46    -1.099122c -3.33  -5.54c   +0.0000
iter:  37 10:42:02    -1.099122c -3.10  -5.30c   +0.0000
iter:  38 10:55:32    -1.099118c -3.05  -4.03c   +0.0000
iter:  39 11:02:51    -1.099118c -2.76  -3.78    +0.0000
iter:  40 11:34:19    -1.086038  -1.07  -1.63    -0.0000
iter:  41 12:00:33    -1.374120  +1.86  -1.71    +0.0000
iter:  42 12:56:06    -1.103694  -1.23  -1.66    +0.0000
iter:  43 13:06:09    -1.102528  -1.61  -4.07c   +0.0000
iter:  44 13:15:34    -1.104083c -1.66  -4.28c   +0.0000
iter:  45 13:26:18    -1.092729  -0.48  -3.88    +0.0000
iter:  46 13:36:29    -1.115141  -0.76  -4.52c   +0.0000
iter:  47 13:44:46    -1.117732  -0.20  -4.13c   +0.0000
iter:  48 13:53:24    -1.117002c +0.15  -4.00    +0.0000
iter:  49 14:01:13    -1.109615  +0.59  -3.30    +0.0000
iter:  50 14:12:47    -0.702729  +0.21  -14.74c   +0.0000
iter:  51 14:18:39    -1.051165  +0.42  -15.27c   +0.0000
iter:  52 14:26:43    -0.930810  +0.85  -15.10c   +0.0000
iter:  53 14:42:53    -1.048311  +0.29  -4.50c   +0.0000
iter:  54 14:50:28    -1.052390  +0.89  -4.82c   +0.0000
iter:  55 14:57:50    -1.023778  +1.33  -3.95    +0.0000
iter:  56 15:03:56    -1.081892  +0.55  -4.31c   -0.0000
iter:  57 15:11:51    -1.093089  -0.13  -4.23c   -0.0000
iter:  58 15:19:23    -1.095465  -0.28  -4.43c   -0.0000
iter:  59 15:28:16    -1.093197c +0.15  -4.35c   -0.0000
iter:  60 15:35:50    -1.082117  +0.69  -4.81c   -0.0000
iter:  61 15:42:45    -1.098358  -0.93  -4.78c   -0.0000
iter:  62 15:44:27    -1.098835  -2.44  -5.61c   -0.0000
iter:  63 15:52:05    -1.098781c -1.22  -3.45    -0.0000
iter:  64 15:59:25    -1.098276c -0.64  -4.80c   -0.0000
iter:  65 16:06:38    -1.099051c -2.42  -4.73c   -0.0000
iter:  66 16:07:09    -1.099076c -2.48  -4.00    -0.0000
iter:  67 16:10:49    -1.098956c -1.36  -4.27c   -0.0000
iter:  68 16:17:22    -1.098984c -1.42  -4.13c   -0.0000
iter:  69 16:17:53    -1.099106c -2.57  -4.25c   -0.0000
iter:  70 16:18:23    -1.099117c -3.48  -4.28c   -0.0000
iter:  71 16:18:54    -1.099116c -2.85  -4.12c   -0.0000
iter:  72 16:24:38    -1.099107c -2.35  -4.87c   -0.0000
iter:  73 16:25:09    -1.099106c -2.32  -4.40c   -0.0000
iter:  74 16:25:40    -1.099122c -4.33  -4.56c   -0.0000
iter:  75 16:26:11    -1.099123c -5.56  -5.16c   -0.0000
iter:  76 16:26:42    -1.099123c -4.03  -4.63c   -0.0000
iter:  77 16:27:25    -1.099116c -2.71  -4.41c   -0.0000
iter:  78 16:27:56    -1.099123c -4.10  -5.25c   -0.0000
iter:  79 16:28:26    -1.099123c -5.93  -5.31c   -0.0000
iter:  80 16:28:56    -1.099123c -4.35  -4.88c   -0.0000
iter:  81 16:35:07    -1.099122c -4.33  -3.65    -0.0000
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iter: 334 02:18:32    -1.099123c -5.66  -4.55c   +0.0000
iter: 335 02:19:51    -1.099123c -4.81  -3.81    +0.0000
iter: 336 02:21:00    -1.099123c -6.51  -3.85    +0.0000
iter: 337 02:22:17    -1.099123c -5.77  -4.11c   +0.0000
iter: 338 02:22:25    -1.099123c -4.62  -5.42c   +0.0000
iter: 339 02:23:37    -1.099123c -5.51  -5.12c   +0.0000
iter: 340 02:23:45    -1.099123c -5.32  -5.50c   +0.0000
iter: 341 02:25:08    -1.099110c -2.38  -4.47c   +0.0000
iter: 342 02:26:29    -1.099123c -4.67  -4.25c   +0.0000
iter: 343 02:27:20    -1.099123c -4.72  -5.29c   +0.0000
iter: 344 02:28:41    -1.099123c -5.13  -3.99    +0.0000
iter: 345 02:29:49    -1.099123c -5.08  -1.66    +0.0000
iter: 346 02:31:07    -1.099123c -4.22  -4.21c   +0.0000
iter: 347 02:31:15    -1.099123c -5.97  -5.70c   +0.0000
iter: 348 02:32:24    -1.099123c -4.76  -4.31c   +0.0000
iter: 349 02:32:32    -1.099123c -5.96  -5.60c   +0.0000
iter: 350 02:32:40    -1.099123c -5.59  -5.57c   +0.0000
iter: 351 02:34:12    -1.099111c -2.40  -4.54c   +0.0000
iter: 352 02:35:36    -1.099123c -4.94  -4.55c   +0.0000
iter: 353 02:35:45    -1.099123c -6.12  -5.69c   +0.0000
iter: 354 02:37:01    -1.099122c -3.56  -3.75    +0.0000
iter: 355 02:38:09    -1.099123c -5.45  -5.18c   +0.0000
iter: 356 02:39:26    -1.099123c -4.77  -3.99    +0.0000
iter: 357 02:39:34    -1.099123c -4.77  -5.59c   +0.0000
iter: 358 02:40:45    -1.099123c -4.95  -4.06c   +0.0000
iter: 359 02:41:57    -1.099123c -6.57  -4.77c   +0.0000
iter: 360 02:42:05    -1.099123c -6.32  -5.88c   +0.0000
iter: 361 02:43:22    -1.099123c -6.83  -4.14c   +0.0000
iter: 362 02:44:44    -1.099123c -5.46  -5.19c   +0.0000
iter: 363 02:45:52    -1.099123c -6.13  -4.51c   +0.0000
iter: 364 02:47:28    -1.099123c -5.35  -3.85    +0.0000
iter: 365 02:48:45    -1.099123c -5.06  -4.50c   +0.0000
iter: 366 02:50:08    -1.099123c -4.87  -4.60c   +0.0000
iter: 367 02:51:17    -1.099123c -5.67  -4.59c   +0.0000
iter: 368 02:52:34    -1.099123c -5.60  -3.90    +0.0000
iter: 369 02:52:42    -1.099123c -6.76  -5.61c   +0.0000
iter: 370 02:52:50    -1.099123c -4.85  -5.19c   +0.0000
iter: 371 02:54:00    -1.099123c -5.47  -4.20c   +0.0000
iter: 372 02:54:09    -1.099123c -6.46  -5.47c   +0.0000
iter: 373 02:55:30    -1.099123c -5.93  -4.20c   +0.0000
iter: 374 02:56:40    -1.099123c -5.53  -4.40c   +0.0000
iter: 375 02:56:48    -1.099123c -5.31  -5.46c   +0.0000
iter: 376 02:56:56    -1.099123c -7.70c -5.99c   +0.0000

Occupied states converged after 2221 KS and 2438 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  02:56:57  -17.098150     2.8e-01
iter:   2  02:56:58  -17.081047     6.0e+01
iter:   3  02:56:59  -16.880566     6.4e+02
iter:   4  02:57:00  -17.075849     5.7e+01
iter:   5  02:57:01  -17.095538     3.1e+00
iter:   6  02:57:02  -17.094517     1.5e+00
iter:   7  02:57:03  -17.090776     7.4e+00
iter:   8  02:57:04  -17.086658     9.3e+00
iter:   9  02:57:05  -17.075677     1.6e+01
iter:  10  02:57:06  -17.084142     2.5e-01
iter:  11  02:57:07  -17.084174     5.4e-03
iter:  12  02:57:08  -17.081382     2.4e-01
iter:  13  02:57:09  -17.076617     6.0e+00
iter:  14  02:57:10  -17.075976     7.5e-01
iter:  15  02:57:11  -17.076232     1.8e-02
iter:  16  02:57:12  -17.076041     9.2e-02
iter:  17  02:57:13  -17.074603     2.7e+00
iter:  18  02:57:14  -17.075260     2.9e-01
iter:  19  02:57:14  -17.075085     6.5e-02
iter:  20  02:57:15  -17.074719     4.6e-02
iter:  21  02:57:16  -17.072866     3.7e+00
iter:  22  02:57:17  -17.073928     1.3e-01
iter:  23  02:57:18  -17.073918     4.8e-02
iter:  24  02:57:19  -17.073833     9.5e-02
iter:  25  02:57:20  -17.073550     7.5e-01
iter:  26  02:57:21  -17.073739     5.6e-02
iter:  27  02:57:22  -17.073745     8.1e-03
iter:  28  02:57:23  -17.073700     2.5e-02
iter:  29  02:57:24  -17.073419     5.6e-01
iter:  30  02:57:25  -17.073547     1.6e-02
iter:  31  02:57:26  -17.073539     8.7e-03
iter:  32  02:57:27  -17.073501     4.2e-02
iter:  33  02:57:28  -17.073472     6.4e-02
iter:  34  02:57:29  -17.073000     1.2e+00
iter:  35  02:57:30  -17.073457     1.7e-02
iter:  36  02:57:31  -17.073458     1.6e-03
iter:  37  02:57:32  -17.073411     1.7e-02
iter:  38  02:57:32  -17.073365     6.5e-02
iter:  39  02:57:34  -17.073355     6.4e-03
iter:  40  02:57:35  -17.073350     9.7e-04
iter:  41  02:57:36  -17.073327     3.8e-02
iter:  42  02:57:37  -17.073303     1.3e-01
iter:  43  02:57:38  -17.073355     1.1e-02
iter:  44  02:57:39  -17.073367     2.0e-03
iter:  45  02:57:40  -17.073374     9.8e-03
iter:  46  02:57:41  -17.073370     3.6e-02
iter:  47  02:57:42  -17.073383     7.5e-03
iter:  48  02:57:43  -17.073382     7.5e-04
iter:  49  02:57:43  -17.073373     2.7e-03
iter:  50  02:57:45  -17.073349     9.7e-02
iter:  51  02:57:46  -17.073381     2.1e-02
iter:  52  02:57:47  -17.073395     6.5e-04
iter:  53  02:57:48  -17.073402     4.9e-03
iter:  54  02:57:49  -17.073411     6.3e-03
iter:  55  02:57:50  -17.073374     1.2e-01
iter:  56  02:57:51  -17.073416     3.8e-03
iter:  57  02:57:52  -17.073414     6.7e-04
iter:  58  02:57:53  -17.073401     1.1e-02
iter:  59  02:57:54  -17.073387     3.1e-02
iter:  60  02:57:55  -17.073382     3.1e-02
iter:  61  02:57:56  -17.073397     1.4e-03
iter:  62  02:57:57  -17.073402     3.0e-03
iter:  63  02:57:58  -17.073406     7.6e-03
iter:  64  02:57:59  -17.073377     6.9e-02
iter:  65  02:58:00  -17.073397     2.2e-03
iter:  66  02:58:01  -17.073390     3.8e-04

Unoccupied orbitals converged after 66 iterations

Converged after 376 iterations.

Dipole moment: (0.000098, 0.000004, 0.234831) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.640100)
   1 H  ( 0.000000,  0.000000,  0.002875)
   2 H  ( 0.000000,  0.000000,  0.002876)

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

Kinetic:         +4.273251
Potential:       -3.116105
External:        +0.000000
XC:              -5.997466
Entropy (-ST):   +0.000000
Local:           +0.270517
SIC:             +3.470680
--------------------------
Free energy:     -1.099123
Extrapolated:    -1.099123

Spin contamination: 0.979785 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -42.14735    1.00000    -44.04790    1.00000
    1    -28.77217    1.00000    -29.01321    1.00000
    2    -25.00327    1.00000    -25.70655    1.00000
    3     -2.59475    1.00000    -25.58580    1.00000
    4    -13.86005    0.00000     -4.24145    0.00000
    5     -4.31978    0.00000     -2.14872    0.00000
    6     -2.41929    0.00000     -0.19638    0.00000
    7     -1.23717    0.00000     -0.04863    0.00000
    8     -0.99992    0.00000      0.41590    0.00000
    9     -0.53744    0.00000      0.47309    0.00000
   10     -0.45455    0.00000      0.66685    0.00000
   11     -0.33143    0.00000      0.72507    0.00000
   12     -0.21233    0.00000      0.77937    0.00000
   13     -0.05385    0.00000      0.81793    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
    0    -34.07625    1.00000    1    -33.68500    1.00000
    2    -34.07625    1.00000    3    -33.68495    1.00000
    1    -27.77029    1.00000    2    -28.49184    1.00000
    6    -13.49492    0.00000    0    -28.49167    1.00000
    7     -3.62729    0.00000    4     -3.57847    0.00000
    3     -2.59475    1.00000   11     -1.37158    0.00000
    5     -2.01709    0.00000    6     -0.13621    0.00000
    4     -1.21671    0.00000    7     -0.03582    0.00000
    8     -1.21150    0.00000    5     -0.01032    0.00000
   13     -0.87432    0.00000    9      0.02114    0.00000
    9     -0.79432    0.00000    8      0.31270    0.00000
   10     -0.45953    0.00000   12      0.53920    0.00000
   12     -0.41116    0.00000   13      0.71625    0.00000
   11     -0.31896    0.00000   10      0.78613    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.318930 -12.625429  -0.306499    1.000  1.000
band:   1   12.604001 -13.089013  -0.485011    1.000  1.000
band:   2   12.318937 -12.625437  -0.306500    1.000  1.000
band:   3    1.920869  -2.336952  -0.416083    1.000  1.000
---------------------------------------------------------
Total       39.162738 -40.676831  -1.514093


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.861427 -13.439716  -0.578289    1.000  1.000
band:   1   12.171753 -12.571756  -0.400003    1.000  1.000
band:   2   12.861439 -13.439727  -0.578288    1.000  1.000
band:   3   12.171745 -12.571752  -0.400007    1.000  1.000
---------------------------------------------------------
Total       50.066364 -52.022951  -1.956587


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.270     0.270   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.233     0.006   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:                                0.094     0.094   0.0% |
 Hartree integrate/restrict:                 0.123     0.123   0.0% |
 Poisson:                                    0.559     0.027   0.0% |
  Communicate from 1D:                       0.074     0.074   0.0% |
  Communicate from 2D:                       0.086     0.086   0.0% |
  Communicate to 1D:                         0.101     0.101   0.0% |
  Communicate to 2D:                         0.090     0.090   0.0% |
  FFT 1D:                                    0.041     0.041   0.0% |
  FFT 2D:                                    0.139     0.139   0.0% |
 XC 3D grid:                                 2.436     2.436   0.0% |
 vbar:                                       0.014     0.014   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                               70068.305    16.907   0.0% |
 Apply hamiltonian:                          0.167     0.167   0.0% |
 Direct Minimisation step:               70036.695   255.891   0.4% |
  Get Search Direction:                   1940.044  1940.044   2.8% ||
  Gradient unoccupied orbitals:             17.844     6.295   0.0% |
   Apply hamiltonian:                        8.025     8.025   0.0% |
   Orthonormalize:                           3.524     0.024   0.0% |
    calc_s_matrix:                           0.846     0.846   0.0% |
    inverse-cholesky:                        0.359     0.359   0.0% |
    projections:                             0.011     0.011   0.0% |
    rotate_psi_s:                            2.283     2.283   0.0% |
  Inner loop:                            67791.243   544.397   0.8% |
   Density:                                  4.470     0.000   0.0% |
    Atomic density matrices:                 0.904     0.904   0.0% |
    Mix:                                     3.165     3.165   0.0% |
    Multipole moments:                       0.153     0.153   0.0% |
    Pseudo density:                          0.248     0.248   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 49603.769   107.531   0.2% |
    KS e/g grid calculations:             4244.496    44.717   0.1% |
     Apply hamiltonian:                   4199.778  4199.778   6.0% |-|
    SIC e/g grid calculations:           44918.412   110.032   0.2% |
     Get Pseudo Potential:               39708.253 39708.253  56.6% |----------------------|
     PAW:                                 5100.127  5100.127   7.3% |--|
    Unitary gradients:                     333.330   333.330   0.5% |
   Hamiltonian:                             46.858     0.022   0.0% |
    Atomic:                                  0.003     0.003   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.004     0.004   0.0% |
    Communicate:                             1.663     1.663   0.0% |
    Hartree integrate/restrict:              1.574     1.574   0.0% |
    New Kinetic Energy:                      4.248     4.248   0.0% |
    Poisson:                                 7.212     0.394   0.0% |
     Communicate from 1D:                    1.282     1.282   0.0% |
     Communicate from 2D:                    1.352     1.352   0.0% |
     Communicate to 1D:                      1.069     1.069   0.0% |
     Communicate to 2D:                      1.399     1.399   0.0% |
     FFT 1D:                                 0.527     0.527   0.0% |
     FFT 2D:                                 1.188     1.188   0.0% |
    XC 3D grid:                             32.033    32.033   0.0% |
    vbar:                                    0.098     0.098   0.0% |
   Unitary matrix:                           3.797     3.797   0.0% |
   Update Kohn-Sham energy:              17587.951     0.414   0.0% |
    Density:                              1287.588     0.227   0.0% |
     Atomic density matrices:              156.909   156.909   0.2% |
     Mix:                                  991.470   991.470   1.4% ||
     Multipole moments:                     39.393    39.393   0.1% |
     Pseudo density:                        99.589    99.417   0.1% |
      Symmetrize density:                    0.172     0.172   0.0% |
    Hamiltonian:                         16299.948    15.401   0.0% |
     Atomic:                                 1.871     1.845   0.0% |
      XC Correction:                         0.026     0.026   0.0% |
     Calculate atomic Hamiltonians:          2.012     2.012   0.0% |
     Communicate:                          602.548   602.548   0.9% |
     Hartree integrate/restrict:           550.263   550.263   0.8% |
     New Kinetic Energy:                  1367.495  1367.495   1.9% ||
     Poisson:                             2411.482   145.860   0.2% |
      Communicate from 1D:                 409.372   409.372   0.6% |
      Communicate from 2D:                 408.987   408.987   0.6% |
      Communicate to 1D:                   318.629   318.629   0.5% |
      Communicate to 2D:                   417.065   417.065   0.6% |
      FFT 1D:                              215.673   215.673   0.3% |
      FFT 2D:                              495.895   495.895   0.7% |
     XC 3D grid:                         11299.779 11299.779  16.1% |-----|
     vbar:                                  49.097    49.097   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           31.673     0.197   0.0% |
   calc_s_matrix:                            5.492     5.492   0.0% |
   inverse-cholesky:                        14.028    14.028   0.0% |
   projections:                              0.082     0.082   0.0% |
   rotate_psi_s:                            11.874    11.874   0.0% |
 Initial Localization:                       4.913     4.913   0.0% |
 Inner loop:                                 7.276     0.378   0.0% |
  Energy and gradients:                      5.174     0.027   0.0% |
   KS e/g grid calculations:                 0.159     0.009   0.0% |
    Apply hamiltonian:                       0.150     0.150   0.0% |
   SIC e/g grid calculations:                4.960     0.046   0.0% |
    Get Pseudo Potential:                    3.952     3.952   0.0% |
    PAW:                                     0.961     0.961   0.0% |
   Unitary gradients:                        0.029     0.029   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.724     0.000   0.0% |
   Density:                                  0.105     0.000   0.0% |
    Atomic density matrices:                 0.013     0.013   0.0% |
    Mix:                                     0.078     0.078   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.014     0.014   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.619     0.002   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:                             0.061     0.061   0.0% |
    Hartree integrate/restrict:              0.065     0.065   0.0% |
    New Kinetic Energy:                      0.037     0.037   0.0% |
    Poisson:                                 0.261     0.011   0.0% |
     Communicate from 1D:                    0.040     0.040   0.0% |
     Communicate from 2D:                    0.042     0.042   0.0% |
     Communicate to 1D:                      0.040     0.040   0.0% |
     Communicate to 2D:                      0.040     0.040   0.0% |
     FFT 1D:                                 0.035     0.035   0.0% |
     FFT 2D:                                 0.053     0.053   0.0% |
    XC 3D grid:                              1.182     1.182   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.096     0.000   0.0% |
  Orthonormalize:                            0.096     0.000   0.0% |
   calc_s_matrix:                            0.023     0.023   0.0% |
   inverse-cholesky:                         0.052     0.052   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.021     0.021   0.0% |
 SIC e/g grid calculations:                  2.251     0.027   0.0% |
  Get Pseudo Potential:                      1.760     1.760   0.0% |
  PAW:                                       0.464     0.464   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      59.570    59.570   0.1% |
-------------------------------------------------------------------
Total:                                             70131.382 100.0%

Memory usage: 1.34 GiB
Date: Thu Aug 24 02:58:12 2023
