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

User:   aes38@compute-50
Date:   Wed Aug 23 07:29:21 2023
Arch:   x86_64
Pid:    467591
CWD:    /users/home/aes38/Rydberg/new/water/sicreal/fourthext
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/fourthext/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: 327.22 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: 327.22 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 08:40:19    -1.017372  +0.12  -2.37    -0.0000
iter:   2 09:12:20    -1.129286  -0.30  -2.02    -0.0000
iter:   3 10:15:32    -1.101563  -0.98  -2.48    +0.0000
iter:   4 10:46:51    -1.109686  -1.29  -3.77    -0.0000
iter:   5 11:26:09    -1.111677  -1.51  -1.66    +0.0000
iter:   6 11:58:03    -1.127899  -0.14  -1.65    +0.0000
iter:   7 12:14:39    -0.753734  +0.65  -14.82c   +0.0000
iter:   8 12:35:30    -1.116394  +0.19  -15.56c   +0.0000
iter:   9 12:47:50    -2.214402  +0.16  -15.66c   -0.0000
iter:  10 13:32:15    -1.091714  -0.64  -1.65    +0.0000
iter:  11 13:54:42    -1.110467  -0.95  -1.70    +0.0000
iter:  12 14:12:30    -1.120099  -1.33  -3.63    +0.0000
iter:  13 14:21:08    -1.122839  -0.43  -4.07c   +0.0000
iter:  14 14:28:52    -1.115718  +0.51  -4.01c   +0.0000
iter:  15 14:35:22    -1.123399  -0.20  -4.23c   +0.0000
iter:  16 14:42:51    -1.125357  -0.80  -4.24c   +0.0000
iter:  17 14:48:48    -1.124375c -0.16  -3.82    +0.0000
iter:  18 14:56:05    -1.125893c -0.69  -3.89    +0.0000
iter:  19 15:01:56    -1.126523c -2.10  -4.19c   +0.0000
iter:  20 15:07:36    -1.126548c -1.82  -4.59c   -0.0000
iter:  21 15:12:33    -1.126319c -0.97  -4.55c   +0.0000
iter:  22 15:20:04    -1.126619c -2.47  -4.38c   +0.0000
iter:  23 15:25:27    -1.126624c -2.39  -4.05c   +0.0000
iter:  24 15:31:39    -1.126626c -2.33  -4.62c   +0.0000
iter:  25 15:37:14    -1.126468c -1.21  -4.39c   +0.0000
iter:  26 15:37:45    -1.126640c -3.80  -4.17c   +0.0000
iter:  27 15:38:16    -1.126641c -4.66  -4.88c   +0.0000
iter:  28 15:38:47    -1.126638c -2.78  -4.09c   +0.0000
iter:  29 15:39:18    -1.126624c -2.19  -4.21c   +0.0000
iter:  30 15:39:49    -1.126642c -3.51  -4.76c   +0.0000
iter:  31 15:40:21    -1.126643c -4.88  -4.92c   +0.0000
iter:  32 15:40:52    -1.126643c -3.59  -4.42c   +0.0000
iter:  33 15:41:23    -1.126643c -3.53  -4.48c   +0.0000
iter:  34 15:44:53    -1.126635c -2.52  -4.27c   +0.0000
iter:  35 15:45:24    -1.126643c -4.74  -4.75c   +0.0000
iter:  36 15:45:56    -1.126643c -5.18  -5.27c   +0.0000
iter:  37 15:49:00    -1.126643c -4.23  -5.13c   +0.0000
iter:  38 15:49:31    -1.126642c -3.57  -4.79c   +0.0000
iter:  39 15:50:02    -1.126643c -5.15  -5.32c   +0.0000
iter:  40 15:50:32    -1.126643c -5.40  -5.37c   +0.0000
iter:  41 15:51:03    -1.126643c -4.85  -5.14c   +0.0000
iter:  42 15:55:50    -1.126643c -4.21  -4.32c   +0.0000
iter:  43 15:56:21    -1.126643c -5.02  -5.40c   +0.0000
iter:  44 15:56:53    -1.126643c -5.44  -5.62c   +0.0000
iter:  45 15:57:24    -1.126643c -5.45  -5.37c   +0.0000
iter:  46 15:57:54    -1.126643c -4.77  -5.36c   +0.0000
iter:  47 15:58:24    -1.126643c -5.25  -5.59c   +0.0000
iter:  48 15:58:54    -1.126643c -5.44  -5.14c   +0.0000
iter:  49 15:59:24    -1.126643c -4.75  -5.14c   +0.0000
iter:  50 16:05:21    -1.126643c -4.59  -4.12c   +0.0000
iter:  51 16:05:52    -1.126643c -5.23  -5.18c   +0.0000
iter:  52 16:09:55    -1.126643c -4.78  -4.65c   +0.0000
iter:  53 16:10:26    -1.126643c -3.98  -4.95c   +0.0000
iter:  54 16:10:56    -1.126643c -5.18  -5.57c   +0.0000
iter:  55 16:11:27    -1.126643c -5.77  -5.56c   +0.0000
iter:  56 16:13:14    -1.126643c -4.88  -5.53c   +0.0000
iter:  57 16:19:29    -1.126642c -4.05  -4.16c   +0.0000
iter:  58 16:23:37    -1.126643c -4.95  -4.78c   +0.0000
iter:  59 16:30:23    -1.126643c -4.34  -4.60c   +0.0000
iter:  60 16:37:02    -1.126643c -3.86  -4.23c   +0.0000
iter:  61 16:41:10    -1.126641c -3.20  -4.17c   +0.0000
iter:  62 16:41:41    -1.126643c -5.54  -5.05c   +0.0000
iter:  63 16:45:59    -1.126643c -6.55  -4.44c   +0.0000
iter:  64 16:46:30    -1.126643c -6.76  -5.97c   +0.0000
iter:  65 16:47:01    -1.126643c -5.75  -5.36c   +0.0000
iter:  66 16:47:32    -1.126643c -4.32  -5.38c   +0.0000
iter:  67 16:48:03    -1.126643c -5.63  -5.94c   +0.0000
iter:  68 16:48:34    -1.126643c -6.60  -5.97c   +0.0000
iter:  69 16:49:04    -1.126643c -5.73  -5.63c   +0.0000
iter:  70 16:49:34    -1.126643c -5.48  -5.50c   +0.0000
iter:  71 16:50:04    -1.126643c -4.49  -5.09c   +0.0000
iter:  72 16:50:36    -1.126643c -6.50  -5.73c   +0.0000
iter:  73 16:51:06    -1.126643c -5.71  -5.84c   +0.0000
iter:  74 16:51:36    -1.126643c -4.92  -5.03c   +0.0000
iter:  75 16:56:46    -1.126644c -4.49  -4.43c   +0.0000
iter:  76 17:01:56    -1.126644c -5.99  -1.68    +0.0000
iter:  77 17:09:31    -1.126541c -1.43  -3.50    +0.0000
iter:  78 17:18:05    -1.126644c -4.15  -5.00c   +0.0000
iter:  79 17:24:41    -1.126643c -4.60  -4.88c   +0.0000
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iter: 333 03:17:15    -1.126643c -5.07  -5.88c   +0.0000
iter: 334 03:17:20    -1.126643c -5.29  -6.02c   +0.0000
iter: 335 03:18:02    -1.126643c -4.24  -4.53c   +0.0000
iter: 336 03:18:54    -1.126643c -5.44  -3.93    +0.0000
iter: 337 03:19:53    -1.126643c -4.71  -4.40c   +0.0000
iter: 338 03:19:58    -1.126643c -4.36  -5.79c   +0.0000
iter: 339 03:20:04    -1.126643c -5.88  -5.86c   +0.0000
iter: 340 03:20:56    -1.126641c -3.37  -3.82    +0.0000
iter: 341 03:21:57    -1.126643c -4.93  -4.10c   +0.0000
iter: 342 03:22:58    -1.126643c -4.92  -4.44c   +0.0000
iter: 343 03:23:03    -1.126643c -6.42  -5.75c   +0.0000
iter: 344 03:24:10    -1.126640c -3.16  -4.22c   +0.0000
iter: 345 03:25:04    -1.126643c -5.14  -4.12c   +0.0000
iter: 346 03:25:59    -1.126643c -4.70  -4.82c   +0.0000
iter: 347 03:26:39    -1.126643c -5.16  -4.21c   +0.0000
iter: 348 03:26:44    -1.126643c -5.00  -5.47c   +0.0000
iter: 349 03:27:47    -1.126643c -5.18  -4.11c   +0.0000
iter: 350 03:27:52    -1.126643c -5.78  -5.63c   +0.0000
iter: 351 03:27:57    -1.126643c -5.69  -5.79c   +0.0000
iter: 352 03:28:41    -1.126643c -5.33  -4.17c   +0.0000
iter: 353 03:29:26    -1.126643c -6.20  -4.78c   +0.0000
iter: 354 03:30:08    -1.126643c -5.53  -3.81    +0.0000
iter: 355 03:31:05    -1.126643c -6.36  -3.86    +0.0000
iter: 356 03:31:10    -1.126643c -5.73  -5.98c   +0.0000
iter: 357 03:31:15    -1.126643c -7.80c -5.96c   +0.0000

Occupied states converged after 2495 KS and 2772 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:31:15  -16.207096     5.2e+00
iter:   2  03:31:16  -16.103165     4.4e+02
iter:   3  03:31:17  -16.158647     2.6e+02
iter:   4  03:31:17  -16.144063     2.9e+02
iter:   5  03:31:18  -16.227503     4.3e+01
iter:   6  03:31:19  -16.228849     4.3e+01
iter:   7  03:31:19  -15.789011     1.3e+03
iter:   8  03:31:20  -16.118642     3.2e+02
iter:   9  03:31:21  -16.207109     7.1e+01
iter:  10  03:31:21  -16.222720     1.9e+01
iter:  11  03:31:22  -16.153898     2.2e+02
iter:  12  03:31:23  -16.207362     5.4e+01
iter:  13  03:31:23  -16.213774     3.9e+01
iter:  14  03:31:24  -16.224150     1.9e+01
iter:  15  03:31:25  -16.136106     2.9e+02
iter:  16  03:31:25  -15.986730     7.2e+02
iter:  17  03:31:26  -16.225319     2.0e+01
iter:  18  03:31:26  -16.209684     7.0e+01
iter:  19  03:31:27  -16.213635     5.5e+01
iter:  20  03:31:28  -15.609702     1.6e+03
iter:  21  03:31:28  -16.012897     5.2e+02
iter:  22  03:31:29  -16.124496     1.8e+02
iter:  23  03:31:30  -16.163463     4.6e+01
iter:  24  03:31:30  -15.995801     4.2e+02
iter:  25  03:31:31  -15.800482     9.5e+02
iter:  26  03:31:32  -16.117879     8.0e+01
iter:  27  03:31:32  -16.145861     5.9e+00
iter:  28  03:31:33  -16.140030     1.5e+01
iter:  29  03:31:34  -16.118686     2.6e+01
iter:  30  03:31:34  -15.884471     6.0e+02
iter:  31  03:31:35  -16.069111     1.3e+01
iter:  32  03:31:36  -16.065531     1.1e+01
iter:  33  03:31:36  -15.967201     2.5e+02
iter:  34  03:31:37  -16.043942     1.1e+01
iter:  35  03:31:38  -16.038446     2.4e+01
iter:  36  03:31:38  -16.009896     7.6e+01
iter:  37  03:31:39  -16.004031     6.9e+01
iter:  38  03:31:40  -16.025574     7.7e+00
iter:  39  03:31:40  -16.018398     9.1e+00
iter:  40  03:31:41  -16.004349     2.2e+01
iter:  41  03:31:42  -15.776646     6.3e+02
iter:  42  03:31:42  -15.979556     1.5e+01
iter:  43  03:31:43  -15.986386     1.4e-01
iter:  44  03:31:44  -15.981270     4.2e+00
iter:  45  03:31:44  -15.972624     7.2e+00
iter:  46  03:31:45  -15.830294     3.5e+02
iter:  47  03:31:46  -15.957573     8.2e+00
iter:  48  03:31:46  -15.960400     1.7e-01
iter:  49  03:31:47  -15.954151     3.1e+00
iter:  50  03:31:48  -15.946631     1.0e+01
iter:  51  03:31:48  -15.929692     3.7e+01
iter:  52  03:31:49  -15.944460     3.3e-01
iter:  53  03:31:50  -15.944691     2.1e-01
iter:  54  03:31:50  -15.942829     1.4e+00
iter:  55  03:31:51  -15.938432     7.6e+00
iter:  56  03:31:52  -15.940022     8.3e-01
iter:  57  03:31:52  -15.939359     1.3e-01
iter:  58  03:31:53  -15.937595     4.9e-01
iter:  59  03:31:54  -15.934551     3.4e+00
iter:  60  03:31:54  -15.932552     1.2e+00
iter:  61  03:31:55  -15.933337     6.5e-02
iter:  62  03:31:56  -15.933532     2.1e-01
iter:  63  03:31:56  -15.933465     5.2e-02
iter:  64  03:31:57  -15.928537     1.2e+01
iter:  65  03:31:57  -15.932786     2.7e-01
iter:  66  03:31:58  -15.932794     3.2e-03
iter:  67  03:31:59  -15.932313     2.7e-01
iter:  68  03:31:59  -15.931837     6.1e-01
iter:  69  03:32:00  -15.931279     2.5e-01
iter:  70  03:32:01  -15.931261     6.2e-03
iter:  71  03:32:01  -15.931197     6.1e-02
iter:  72  03:32:02  -15.931088     1.9e-01
iter:  73  03:32:03  -15.930115     2.8e+00
iter:  74  03:32:03  -15.931052     4.1e-02
iter:  75  03:32:04  -15.931051     3.1e-02
iter:  76  03:32:05  -15.930955     1.3e-01
iter:  77  03:32:05  -15.930780     2.6e-01
iter:  78  03:32:06  -15.930797     4.0e-02
iter:  79  03:32:07  -15.930771     4.3e-03
iter:  80  03:32:07  -15.930712     1.8e-02
iter:  81  03:32:08  -15.930246     1.1e+00
iter:  82  03:32:09  -15.930582     5.9e-02
iter:  83  03:32:09  -15.930598     7.9e-03
iter:  84  03:32:10  -15.930573     5.0e-02
iter:  85  03:32:11  -15.930531     7.6e-02
iter:  86  03:32:11  -15.930499     5.9e-02
iter:  87  03:32:12  -15.930499     7.4e-04
iter:  88  03:32:13  -15.930454     1.2e-02
iter:  89  03:32:13  -15.930383     3.9e-02
iter:  90  03:32:14  -15.930113     5.5e-01
iter:  91  03:32:15  -15.930337     3.6e-03
iter:  92  03:32:15  -15.930337     7.3e-04
iter:  93  03:32:16  -15.930311     2.8e-02
iter:  94  03:32:17  -15.930213     2.4e-01
iter:  95  03:32:17  -15.930278     2.9e-02
iter:  96  03:32:18  -15.930266     4.9e-03
iter:  97  03:32:19  -15.930223     2.5e-02
iter:  98  03:32:19  -15.930173     3.7e-02
iter:  99  03:32:20  -15.930109     5.0e-02
iter: 100  03:32:21  -15.930148     1.7e-03
iter: 101  03:32:21  -15.930153     6.3e-04
iter: 102  03:32:22  -15.930160     5.4e-03
iter: 103  03:32:23  -15.930156     2.2e-02
iter: 104  03:32:23  -15.930153     2.9e-02
iter: 105  03:32:24  -15.930158     7.6e-04
iter: 106  03:32:25  -15.930151     2.8e-03
iter: 107  03:32:25  -15.930139     4.9e-03
iter: 108  03:32:26  -15.930111     5.2e-02
iter: 109  03:32:27  -15.930128     1.7e-03
iter: 110  03:32:27  -15.930131     1.1e-04

Unoccupied orbitals converged after 110 iterations

Converged after 357 iterations.

Dipole moment: (-0.655971, -0.000014, -0.735760) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.648127)
   1 H  ( 0.000000,  0.000000,  0.003149)
   2 H  ( 0.000000,  0.000000,  0.003149)

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

Kinetic:         +4.312155
Potential:       -3.103607
External:        +0.000000
XC:              -5.977624
Entropy (-ST):   +0.000000
Local:           +0.271083
SIC:             +3.371351
--------------------------
Free energy:     -1.126643
Extrapolated:    -1.126643

Spin contamination: 0.994363 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -42.10596    1.00000    -44.02261    1.00000
    1    -28.71229    1.00000    -28.95051    1.00000
    2    -24.94220    1.00000    -25.74505    1.00000
    3     -2.63866    1.00000    -25.40246    1.00000
    4    -13.78459    0.00000     -4.24806    0.00000
    5     -4.38152    0.00000     -2.15180    0.00000
    6     -2.41970    0.00000     -0.28948    0.00000
    7     -1.22304    0.00000      0.15960    0.00000
    8     -0.99939    0.00000      0.37657    0.00000
    9     -0.69915    0.00000      0.46709    0.00000
   10     -0.27635    0.00000      0.66380    0.00000
   11     -0.24254    0.00000      0.71941    0.00000
   12     -0.22488    0.00000      0.74427    0.00000
   13     -0.09848    0.00000      0.82477    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    -34.03045    1.00000    2    -33.64236    1.00000
    1    -34.03045    1.00000    0    -33.64235    1.00000
    2    -27.61336    1.00000    1    -28.48896    1.00000
    6    -12.05997    0.00000    3    -28.34695    1.00000
    7     -3.26509    0.00000    4     -3.87016    0.00000
    5     -2.86279    0.00000    5     -2.04319    0.00000
    3     -2.72485    1.00000    6      0.04113    0.00000
   12     -1.36537    0.00000    7      0.10579    0.00000
    4     -1.24120    0.00000    8      0.37979    0.00000
    8     -0.97222    0.00000    9      0.46013    0.00000
   13     -0.89320    0.00000   13      0.46685    0.00000
   11     -0.68616    0.00000   11      0.53358    0.00000
    9     -0.55910    0.00000   12      0.54789    0.00000
   10     -0.44454    0.00000   10      0.64433    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.320851 -12.626770  -0.305919    1.000  1.000
band:   1   12.320848 -12.626768  -0.305920    1.000  1.000
band:   2   12.770026 -13.256734  -0.486708    1.000  1.000
band:   3    1.929714  -2.243210  -0.313496    1.000  1.000
---------------------------------------------------------
Total       39.341439 -40.753481  -1.412042


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.169806 -12.570342  -0.400536    1.000  1.000
band:   1   12.871716 -13.448639  -0.576924    1.000  1.000
band:   2   12.169803 -12.570339  -0.400535    1.000  1.000
band:   3   12.885388 -13.466701  -0.581314    1.000  1.000
---------------------------------------------------------
Total       50.096712 -52.056021  -1.959309


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.304     0.304   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.367     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:                                0.134     0.134   0.0% |
 Hartree integrate/restrict:                 0.139     0.139   0.0% |
 Poisson:                                    0.594     0.046   0.0% |
  Communicate from 1D:                       0.139     0.139   0.0% |
  Communicate from 2D:                       0.076     0.076   0.0% |
  Communicate to 1D:                         0.077     0.077   0.0% |
  Communicate to 2D:                         0.136     0.136   0.0% |
  FFT 1D:                                    0.045     0.045   0.0% |
  FFT 2D:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 2.475     2.475   0.0% |
 vbar:                                       0.022     0.022   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                               72130.477    15.180   0.0% |
 Apply hamiltonian:                          0.087     0.087   0.0% |
 Direct Minimisation step:               72104.536   212.992   0.3% |
  Get Search Direction:                   1522.407  1522.407   2.1% ||
  Gradient unoccupied orbitals:             18.561     7.765   0.0% |
   Apply hamiltonian:                        6.671     6.671   0.0% |
   Orthonormalize:                           4.125     0.024   0.0% |
    calc_s_matrix:                           0.882     0.882   0.0% |
    inverse-cholesky:                        0.257     0.257   0.0% |
    projections:                             0.012     0.012   0.0% |
    rotate_psi_s:                            2.950     2.950   0.0% |
  Inner loop:                            70321.915   576.464   0.8% |
   Density:                                  5.656     0.001   0.0% |
    Atomic density matrices:                 0.867     0.867   0.0% |
    Mix:                                     4.271     4.271   0.0% |
    Multipole moments:                       0.204     0.204   0.0% |
    Pseudo density:                          0.313     0.313   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 50907.653   120.218   0.2% |
    KS e/g grid calculations:             4397.754    50.572   0.1% |
     Apply hamiltonian:                   4347.182  4347.182   6.0% |-|
    SIC e/g grid calculations:           46041.489   117.177   0.2% |
     Get Pseudo Potential:               40600.090 40600.090  56.2% |---------------------|
     PAW:                                 5324.222  5324.222   7.4% |--|
    Unitary gradients:                     348.192   348.192   0.5% |
   Hamiltonian:                             60.922     0.035   0.0% |
    Atomic:                                  0.005     0.004   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.005     0.005   0.0% |
    Communicate:                             2.147     2.147   0.0% |
    Hartree integrate/restrict:              2.052     2.052   0.0% |
    New Kinetic Energy:                      5.817     5.817   0.0% |
    Poisson:                                 8.688     0.532   0.0% |
     Communicate from 1D:                    1.537     1.537   0.0% |
     Communicate from 2D:                    1.513     1.513   0.0% |
     Communicate to 1D:                      1.229     1.229   0.0% |
     Communicate to 2D:                      1.654     1.654   0.0% |
     FFT 1D:                                 0.632     0.632   0.0% |
     FFT 2D:                                 1.592     1.592   0.0% |
    XC 3D grid:                             42.017    42.017   0.1% |
    vbar:                                    0.156     0.156   0.0% |
   Unitary matrix:                           3.861     3.861   0.0% |
   Update Kohn-Sham energy:              18767.359     0.477   0.0% |
    Density:                              1353.114     0.230   0.0% |
     Atomic density matrices:              161.570   161.570   0.2% |
     Mix:                                 1044.433  1044.433   1.4% ||
     Multipole moments:                     41.396    41.396   0.1% |
     Pseudo density:                       105.485   105.305   0.1% |
      Symmetrize density:                    0.179     0.179   0.0% |
    Hamiltonian:                         17413.767    16.822   0.0% |
     Atomic:                                 2.068     2.027   0.0% |
      XC Correction:                         0.041     0.041   0.0% |
     Calculate atomic Hamiltonians:          2.337     2.337   0.0% |
     Communicate:                          637.918   637.918   0.9% |
     Hartree integrate/restrict:           582.439   582.439   0.8% |
     New Kinetic Energy:                  1399.709  1399.709   1.9% ||
     Poisson:                             2578.531   157.310   0.2% |
      Communicate from 1D:                 441.206   441.206   0.6% |
      Communicate from 2D:                 432.168   432.168   0.6% |
      Communicate to 1D:                   345.478   345.478   0.5% |
      Communicate to 2D:                   447.189   447.189   0.6% |
      FFT 1D:                              229.790   229.790   0.3% |
      FFT 2D:                              525.390   525.390   0.7% |
     XC 3D grid:                         12141.624 12141.624  16.8% |------|
     vbar:                                  52.320    52.320   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           28.661     0.122   0.0% |
   calc_s_matrix:                            5.096     5.096   0.0% |
   inverse-cholesky:                        11.484    11.484   0.0% |
   projections:                              0.067     0.067   0.0% |
   rotate_psi_s:                            11.891    11.891   0.0% |
 Initial Localization:                       4.934     4.934   0.0% |
 Inner loop:                                 4.253     0.299   0.0% |
  Energy and gradients:                      2.798     0.020   0.0% |
   KS e/g grid calculations:                 0.090     0.008   0.0% |
    Apply hamiltonian:                       0.082     0.082   0.0% |
   SIC e/g grid calculations:                2.672     0.022   0.0% |
    Get Pseudo Potential:                    2.173     2.173   0.0% |
    PAW:                                     0.477     0.477   0.0% |
   Unitary gradients:                        0.016     0.016   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.155     0.000   0.0% |
   Density:                                  0.063     0.000   0.0% |
    Atomic density matrices:                 0.006     0.006   0.0% |
    Mix:                                     0.047     0.047   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.010     0.010   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.092     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:                             0.033     0.033   0.0% |
    Hartree integrate/restrict:              0.037     0.037   0.0% |
    New Kinetic Energy:                      0.023     0.023   0.0% |
    Poisson:                                 0.195     0.011   0.0% |
     Communicate from 1D:                    0.030     0.030   0.0% |
     Communicate from 2D:                    0.028     0.028   0.0% |
     Communicate to 1D:                      0.042     0.042   0.0% |
     Communicate to 2D:                      0.022     0.022   0.0% |
     FFT 1D:                                 0.019     0.019   0.0% |
     FFT 2D:                                 0.044     0.044   0.0% |
    XC 3D grid:                              0.795     0.795   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.144     0.000   0.0% |
  Orthonormalize:                            0.144     0.000   0.0% |
   calc_s_matrix:                            0.024     0.024   0.0% |
   inverse-cholesky:                         0.065     0.065   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.054     0.054   0.0% |
 SIC e/g grid calculations:                  1.343     0.020   0.0% |
  Get Pseudo Potential:                      1.084     1.084   0.0% |
  PAW:                                       0.239     0.239   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      59.534    59.534   0.1% |
-------------------------------------------------------------------
Total:                                             72193.686 100.0%

Memory usage: 1.48 GiB
Date: Thu Aug 24 03:32:34 2023
