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

User:   aes38@compute-50
Date:   Wed Aug 23 07:29:21 2023
Arch:   x86_64
Pid:    467592
CWD:    /users/home/aes38/Rydberg/new/water/sicreal/secondext
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/secondext/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: 318.49 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: 318.49 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 07:56:31    -1.632162  +0.14  -4.07c   -0.0000
iter:   2 08:05:42    -1.732649  -0.74  -4.00c   -0.0000
iter:   3 08:13:55    -1.745405  -0.47  -4.42c   -0.0000
iter:   4 08:22:41    -1.752354  +0.28  -4.77c   -0.0000
iter:   5 08:30:08    -1.612260  +1.69  -3.64    -0.0000
iter:   6 08:37:13    -1.763978  -0.49  -4.87c   -0.0000
iter:   7 08:44:38    -1.766088  -1.78  -3.29    -0.0000
iter:   8 08:50:49    -1.765881c -0.40  -5.03c   -0.0000
iter:   9 08:57:52    -1.759215  +0.45  -5.31c   +0.0000
iter:  10 08:59:43    -1.766915  -0.94  -5.53c   +0.0000
iter:  11 09:04:37    -1.767341  -2.44  -5.00c   +0.0000
iter:  12 09:12:05    -1.767338c -1.51  -4.31c   +0.0000
iter:  13 09:18:29    -1.767361c -1.49  -4.26c   +0.0000
iter:  14 09:23:23    -1.766941c -0.76  -6.10c   +0.0000
iter:  15 09:26:12    -1.767468c -3.00  -5.25c   +0.0000
iter:  16 09:26:57    -1.767472c -4.03  -4.61c   +0.0000
iter:  17 09:27:41    -1.767471c -2.72  -4.05c   +0.0000
iter:  18 09:28:24    -1.767450c -2.01  -4.25c   +0.0000
iter:  19 09:29:10    -1.767476c -3.35  -4.73c   +0.0000
iter:  20 09:29:53    -1.767477c -4.85  -4.99c   +0.0000
iter:  21 09:30:39    -1.767477c -3.93  -4.86c   +0.0000
iter:  22 09:31:23    -1.767477c -3.88  -4.79c   +0.0000
iter:  23 09:36:56    -1.767473c -2.81  -5.70c   +0.0000
iter:  24 09:37:41    -1.767477c -5.03  -4.88c   +0.0000
iter:  25 09:38:27    -1.767477c -6.08  -5.56c   +0.0000
iter:  26 09:39:13    -1.767477c -4.72  -5.22c   +0.0000
iter:  27 09:39:59    -1.767477c -4.05  -5.31c   +0.0000
iter:  28 09:40:43    -1.767478c -5.33  -5.77c   +0.0000
iter:  29 09:41:30    -1.767478c -6.78  -5.80c   +0.0000
iter:  30 09:42:15    -1.767478c -5.21  -5.42c   +0.0000
iter:  31 09:42:59    -1.767478c -5.12  -5.39c   +0.0000
iter:  32 09:48:05    -1.767477c -4.26  -5.74c   +0.0000
iter:  33 09:48:51    -1.767477c -4.28  -5.11c   +0.0000
iter:  34 09:51:04    -1.767478c -5.10  -5.34c   +0.0000
iter:  35 09:51:49    -1.767478c -5.60  -5.03c   +0.0000
iter:  36 09:52:32    -1.767478c -5.49  -5.45c   +0.0000
iter:  37 09:58:08    -1.767477c -4.17  -4.36c   +0.0000
iter:  38 10:03:35    -1.767477c -4.70  -6.03c   +0.0000
iter:  39 10:06:04    -1.767476c -3.38  -5.80c   +0.0000
iter:  40 10:10:08    -1.767477c -4.34  -5.34c   +0.0000
iter:  41 10:13:53    -1.767476c -3.30  -5.41c   +0.0000
iter:  42 10:14:37    -1.767477c -4.26  -5.38c   +0.0000
iter:  43 10:19:31    -1.767477c -4.87  -5.61c   +0.0000
iter:  44 10:20:15    -1.767478c -5.60  -4.95c   +0.0000
iter:  45 10:26:00    -1.767476c -3.71  -4.71c   -0.0000
iter:  46 10:31:35    -1.767477c -4.58  -4.33c   -0.0000
iter:  47 10:34:04    -1.767475c -3.07  -6.02c   -0.0000
iter:  48 10:34:48    -1.767478c -5.17  -5.16c   -0.0000
iter:  49 10:35:32    -1.767478c -6.66  -5.24c   -0.0000
iter:  50 10:41:24    -1.767477c -4.26  -4.66c   -0.0000
iter:  51 10:46:51    -1.767477c -5.48  -3.92    -0.0000
iter:  52 10:49:05    -1.767477c -4.72  -5.52c   -0.0000
iter:  53 10:54:34    -1.767477c -4.06  -5.18c   -0.0000
iter:  54 11:00:03    -1.767477c -4.16  -4.27c   -0.0000
iter:  55 11:02:34    -1.767476c -3.19  -5.97c   -0.0000
iter:  56 11:03:18    -1.767478c -5.16  -5.41c   -0.0000
iter:  57 11:04:02    -1.767478c -6.62  -5.31c   -0.0000
iter:  58 11:09:33    -1.767477c -4.21  -2.87    -0.0000
iter:  59 11:15:22    -1.767477c -5.53  -4.39c   -0.0000
iter:  60 11:18:27    -1.767477c -4.36  -6.23c   -0.0000
iter:  61 11:19:12    -1.767478c -5.59  -5.25c   -0.0000
iter:  62 11:22:17    -1.767477c -4.84  -6.26c   -0.0000
iter:  63 11:26:38    -1.767477c -5.19  -4.96c   -0.0000
iter:  64 11:29:42    -1.767477c -4.92  -6.25c   -0.0000
iter:  65 11:35:15    -1.767477c -4.54  -4.33c   -0.0000
iter:  66 11:40:48    -1.767477c -4.21  -4.08c   -0.0000
iter:  67 11:43:54    -1.767476c -3.22  -5.93c   -0.0000
iter:  68 11:44:38    -1.767478c -5.55  -5.17c   -0.0000
iter:  69 11:45:21    -1.767478c -7.18  -6.22c   -0.0000
iter:  70 11:47:31    -1.767477c -4.99  -5.68c   -0.0000
iter:  71 11:48:16    -1.767478c -5.79  -5.81c   -0.0000
iter:  72 11:49:01    -1.767478c -5.26  -5.45c   -0.0000
iter:  73 11:51:33    -1.767477c -4.20  -6.02c   -0.0000
iter:  74 11:56:12    -1.767477c -4.28  -6.27c   -0.0000
iter:  75 11:56:57    -1.767478c -5.67  -5.25c   -0.0000
iter:  76 12:02:05    -1.767477c -3.59  -6.51c   -0.0000
iter:  77 12:04:38    -1.767477c -5.52  -5.90c   -0.0000
iter:  78 12:08:21    -1.767477c -4.66  -5.42c   -0.0000
iter:  79 12:13:47    -1.767477c -4.68  -6.49c   -0.0000
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iter: 327 23:21:09    -1.767478c -6.17  -5.52c   +0.0000
iter: 328 23:23:43    -1.767478c -4.95  -5.30c   +0.0000
iter: 329 23:24:12    -1.767478c -6.41  -5.36c   +0.0000
iter: 330 23:27:01    -1.767477c -4.06  -5.97c   +0.0000
iter: 331 23:29:36    -1.767478c -6.14  -5.50c   +0.0000
iter: 332 23:30:07    -1.767478c -5.86  -6.18c   +0.0000
iter: 333 23:30:38    -1.767478c -6.00  -5.55c   +0.0000
iter: 334 23:33:15    -1.767478c -6.66  -5.71c   +0.0000
iter: 335 23:35:47    -1.767477c -6.47  -5.48c   +0.0000
iter: 336 23:39:32    -1.767477c -6.45  -4.77c   +0.0000
iter: 337 23:42:06    -1.767477c -5.60  -5.46c   +0.0000
iter: 338 23:46:15    -1.767477c -4.53  -4.39c   +0.0000
iter: 339 23:46:46    -1.767477c -4.41  -5.23c   +0.0000
iter: 340 23:47:16    -1.767478c -5.69  -5.31c   +0.0000
iter: 341 23:47:46    -1.767478c -7.67c -6.00c   +0.0000

Occupied states converged after 3667 KS and 4136 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  23:47:52  -15.455372     2.4e-01
iter:   2  23:47:58  -15.470271     2.3e-01
iter:   3  23:48:04  -15.468952     3.0e+00
iter:   4  23:48:11  -15.471681     5.8e-01
iter:   5  23:48:19  -15.471835     7.0e-01
iter:   6  23:48:26  -15.468985     7.4e+00
iter:   7  23:48:33  -15.469645     4.0e+00
iter:   8  23:48:40  -15.471214     6.2e-01
iter:   9  23:48:47  -15.466393     1.7e+01
iter:  10  23:48:55  -15.472079     1.3e+00
iter:  11  23:49:02  -15.472103     1.6e+00
iter:  12  23:49:09  -15.471482     3.2e+00
iter:  13  23:49:16  -15.472581     1.8e-01
iter:  14  23:49:24  -15.472692     6.3e-02
iter:  15  23:49:32  -15.472456     7.5e-01
iter:  16  23:49:38  -15.470742     5.2e+00
iter:  17  23:49:45  -15.472646     1.4e-01
iter:  18  23:49:52  -15.472727     1.8e-02
iter:  19  23:49:59  -15.472669     2.5e-01
iter:  20  23:50:06  -15.472700     1.9e-01
iter:  21  23:50:14  -15.472209     1.6e+00
iter:  22  23:50:21  -15.472771     7.7e-03
iter:  23  23:50:28  -15.472736     1.6e-01
iter:  24  23:50:35  -15.472659     4.0e-01
iter:  25  23:50:42  -15.471692     3.2e+00
iter:  26  23:50:50  -15.472728     1.4e-01
iter:  27  23:50:57  -15.472755     1.1e-01
iter:  28  23:51:05  -15.472545     7.5e-01
iter:  29  23:51:12  -15.472257     1.6e+00
iter:  30  23:51:19  -15.472713     2.2e-01
iter:  31  23:51:27  -15.472798     1.2e-02
iter:  32  23:51:34  -15.472723     2.7e-01
iter:  33  23:51:42  -15.470633     6.6e+00
iter:  34  23:51:49  -15.472582     7.2e-01
iter:  35  23:51:57  -15.472792     9.5e-02
iter:  36  23:52:04  -15.472671     4.5e-01
iter:  37  23:52:11  -15.472345     1.3e+00
iter:  38  23:52:18  -15.472523     8.7e-01
iter:  39  23:52:26  -15.472803     6.4e-02
iter:  40  23:52:34  -15.472795     8.5e-02
iter:  41  23:52:41  -15.472564     8.3e-01
iter:  42  23:52:49  -15.472537     7.8e-01
iter:  43  23:52:55  -15.472823     3.0e-02
iter:  44  23:53:03  -15.472831     2.2e-02
iter:  45  23:53:10  -15.472822     6.4e-02
iter:  46  23:53:17  -15.471534     3.9e+00
iter:  47  23:53:24  -15.472733     3.1e-01
iter:  48  23:53:32  -15.472785     1.5e-01
iter:  49  23:53:39  -15.472616     6.4e-01
iter:  50  23:53:46  -15.472394     1.3e+00
iter:  51  23:53:53  -15.472131     2.0e+00
iter:  52  23:54:00  -15.472805     1.6e-02
iter:  53  23:54:07  -15.472813     1.8e-03
iter:  54  23:54:14  -15.472794     5.8e-02
iter:  55  23:54:21  -15.472725     2.3e-01
iter:  56  23:54:28  -15.472792     2.7e-02
iter:  57  23:54:36  -15.472798     1.2e-02
iter:  58  23:54:43  -15.472647     4.4e-01
iter:  59  23:54:50  -15.472795     1.2e-02
iter:  60  23:54:57  -15.472794     2.6e-02
iter:  61  23:55:04  -15.472796     2.7e-02
iter:  62  23:55:11  -15.472680     3.7e-01
iter:  63  23:55:19  -15.472794     2.7e-02
iter:  64  23:55:26  -15.472801     9.4e-03
iter:  65  23:55:33  -15.472791     3.5e-02
iter:  66  23:55:40  -15.472771     8.8e-02
iter:  67  23:55:48  -15.472290     1.4e+00
iter:  68  23:55:55  -15.472788     1.4e-02
iter:  69  23:56:02  -15.472795     5.8e-04
iter:  70  23:56:10  -15.472784     4.1e-02
iter:  71  23:56:17  -15.472752     1.3e-01
iter:  72  23:56:24  -15.472784     3.6e-02
iter:  73  23:56:32  -15.472790     1.8e-02
iter:  74  23:56:39  -15.472740     1.5e-01
iter:  75  23:56:46  -15.472723     1.8e-01
iter:  76  23:56:54  -15.472765     7.3e-02
iter:  77  23:57:01  -15.472784     1.5e-02
iter:  78  23:57:08  -15.472779     2.4e-02
iter:  79  23:57:16  -15.471915     2.6e+00
iter:  80  23:57:23  -15.472729     1.4e-01
iter:  81  23:57:31  -15.472751     7.4e-02
iter:  82  23:57:38  -15.472667     3.1e-01
iter:  83  23:57:45  -15.472544     6.5e-01
iter:  84  23:57:52  -15.472230     1.5e+00
iter:  85  23:57:59  -15.472704     4.9e-02
iter:  86  23:58:06  -15.472613     3.3e-01
iter:  87  23:58:14  -15.472293     1.2e+00
iter:  88  23:58:21  -15.470584     5.3e+00
iter:  89  23:58:28  -15.472000     1.4e+00
iter:  90  23:58:36  -15.472254     5.5e-01
iter:  91  23:58:43  -15.471868     1.6e+00
iter:  92  23:58:50  -15.469197     8.4e+00
iter:  93  23:58:57  -15.471658     2.1e+00
iter:  94  23:59:04  -15.472399     1.8e-01
iter:  95  23:59:12  -15.472413     7.2e-02
iter:  96  23:59:19  -15.471862     1.4e+00
iter:  97  23:59:26  -15.469422     8.0e+00
iter:  98  23:59:34  -15.471835     9.0e-01
iter:  99  23:59:41  -15.472091     7.9e-01
iter: 100  23:59:48  -15.470697     5.1e+00
iter: 101  23:59:56  -15.472311     2.6e-01
iter: 102  00:00:03  -15.472392     1.7e-01
iter: 103  00:00:09  -15.471480     2.7e+00
iter: 104  00:00:16  -15.468456     1.1e+01
iter: 105  00:00:23  -15.472272     5.7e-01
iter: 106  00:00:30  -15.472434     1.1e-01
iter: 107  00:00:37  -15.471663     2.1e+00
iter: 108  00:00:44  -15.471831     1.8e+00
iter: 109  00:00:52  -15.471348     3.2e+00
iter: 110  00:00:59  -15.472505     1.2e-02
iter: 111  00:01:06  -15.472468     1.5e-01
iter: 112  00:01:13  -15.472391     4.0e-01
iter: 113  00:01:20  -15.471941     1.5e+00
iter: 114  00:01:27  -15.472333     3.9e-01
iter: 115  00:01:35  -15.472456     1.1e-01
iter: 116  00:01:42  -15.472264     6.3e-01
iter: 117  00:01:49  -15.471309     3.4e+00
iter: 118  00:01:56  -15.472389     3.8e-01
iter: 119  00:02:03  -15.472508     8.4e-02
iter: 120  00:02:11  -15.472330     5.6e-01
iter: 121  00:02:18  -15.472394     3.7e-01
iter: 122  00:02:24  -15.467714     1.3e+01
iter: 123  00:02:32  -15.472509     7.2e-02
iter: 124  00:02:39  -15.472545     5.4e-03
iter: 125  00:02:46  -15.472521     1.4e-01
iter: 126  00:02:53  -15.471601     2.7e+00
iter: 127  00:03:01  -15.472475     2.6e-01
iter: 128  00:03:08  -15.472571     1.3e-02
iter: 129  00:03:16  -15.472427     4.3e-01
iter: 130  00:03:23  -15.472385     5.5e-01
iter: 131  00:03:30  -15.472409     5.7e-01
iter: 132  00:03:37  -15.472589     3.1e-02
iter: 133  00:03:44  -15.472601     1.9e-02
iter: 134  00:03:51  -15.472583     7.6e-02
iter: 135  00:03:58  -15.472147     1.3e+00
iter: 136  00:04:05  -15.472604     3.0e-02
iter: 137  00:04:12  -15.472601     5.9e-02
iter: 138  00:04:20  -15.472549     2.1e-01
iter: 139  00:04:27  -15.472434     5.5e-01
iter: 140  00:04:33  -15.472609     3.6e-02
iter: 141  00:04:41  -15.472622     1.3e-02
iter: 142  00:04:47  -15.472604     6.4e-02
iter: 143  00:04:55  -15.472558     1.8e-01
iter: 144  00:05:02  -15.472427     5.6e-01
iter: 145  00:05:09  -15.472615     1.4e-02
iter: 146  00:05:16  -15.472605     5.2e-02
iter: 147  00:05:23  -15.472579     1.2e-01
iter: 148  00:05:30  -15.472308     8.9e-01
iter: 149  00:05:37  -15.472603     4.2e-02
iter: 150  00:05:44  -15.472622     1.0e-03
iter: 151  00:05:51  -15.472601     5.9e-02
iter: 152  00:05:58  -15.472600     4.5e-02
iter: 153  00:06:05  -15.471285     3.9e+00
iter: 154  00:06:12  -15.472582     6.3e-02
iter: 155  00:06:19  -15.472608     8.5e-04
iter: 156  00:06:27  -15.472592     4.9e-02
iter: 157  00:06:33  -15.472577     8.7e-02
iter: 158  00:06:41  -15.472604     1.4e-02
iter: 159  00:06:48  -15.472609     4.8e-03
iter: 160  00:06:55  -15.472609     4.3e-03
iter: 161  00:07:02  -15.472597     3.5e-02
iter: 162  00:07:09  -15.472603     1.9e-02
iter: 163  00:07:16  -15.472594     4.8e-02
iter: 164  00:07:23  -15.472611     1.6e-03
iter: 165  00:07:30  -15.472609     8.6e-03
iter: 166  00:07:37  -15.472609     7.7e-03
iter: 167  00:07:44  -15.472612     7.3e-04
iter: 168  00:07:51  -15.472612     2.1e-04

Unoccupied orbitals converged after 168 iterations

Converged after 341 iterations.

Dipole moment: (0.000002, 0.000060, 0.332801) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.600131)
   1 H  ( 0.000000,  0.000000,  0.007747)
   2 H  ( 0.000000,  0.000000,  0.007748)

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

Kinetic:         +7.324549
Potential:       -5.644069
External:        +0.000000
XC:              -7.329189
Entropy (-ST):   +0.000000
Local:           +0.268992
SIC:             +3.612240
--------------------------
Free energy:     -1.767478
Extrapolated:    -1.767478

Spin contamination: 0.968324 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -40.76875    1.00000    -42.47843    1.00000
    1    -27.37442    1.00000    -27.28200    1.00000
    2    -23.58290    1.00000    -24.35097    1.00000
    3     -3.21095    1.00000    -24.12914    1.00000
    4    -12.52164    0.00000     -2.96617    0.00000
    5     -3.67098    0.00000     -0.73958    0.00000
    6     -0.78182    0.00000      0.09108    0.00000
    7     -0.76481    0.00000      0.15142    0.00000
    8     -0.43234    0.00000      0.48775    0.00000
    9     -0.35999    0.00000      0.60708    0.00000
   10     -0.05703    0.00000      0.75271    0.00000
   11      0.04821    0.00000      0.77455    0.00000
   12      0.06520    0.00000      0.81352    0.00000
   13      0.25519    0.00000      0.82251    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    -32.60782    1.00000    1    -32.01253    1.00000
    3    -32.60769    1.00000    0    -32.01244    1.00000
    1    -26.27835    1.00000    2    -27.10781    1.00000
    4    -12.52106    0.00000    3    -27.10777    1.00000
    5     -3.64979    0.00000    4     -2.95155    0.00000
    2     -3.44316    1.00000   10      0.08539    0.00000
    6     -0.78197    0.00000    5      0.11437    0.00000
    8     -0.42565    0.00000    6      0.19288    0.00000
    7     -0.41069    0.00000    7      0.23328    0.00000
    9     -0.35840    0.00000   11      0.46110    0.00000
   13     -0.11736    0.00000    8      0.50827    0.00000
   10     -0.05707    0.00000    9      0.65742    0.00000
   11      0.04419    0.00000   12      0.71831    0.00000
   12      0.05781    0.00000   13      0.77541    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.485836 -12.803034  -0.317198    1.000  1.000
band:   1   12.502215 -12.992715  -0.490500    1.000  1.000
band:   2    2.556914  -3.095963  -0.539048    1.000  1.000
band:   3   12.485847 -12.803046  -0.317200    1.000  1.000
---------------------------------------------------------
Total       40.030811 -41.694757  -1.663946


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.136879 -12.536372  -0.399493    1.000  1.000
band:   1   12.136871 -12.536364  -0.399493    1.000  1.000
band:   2   12.782268 -13.356920  -0.574653    1.000  1.000
band:   3   12.782266 -13.356921  -0.574655    1.000  1.000
---------------------------------------------------------
Total       49.838284 -51.786577  -1.948294


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.247     0.247   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.214     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.066     0.066   0.0% |
 Hartree integrate/restrict:                 0.129     0.129   0.0% |
 Poisson:                                    0.590     0.044   0.0% |
  Communicate from 1D:                       0.121     0.121   0.0% |
  Communicate from 2D:                       0.088     0.088   0.0% |
  Communicate to 1D:                         0.077     0.077   0.0% |
  Communicate to 2D:                         0.090     0.090   0.0% |
  FFT 1D:                                    0.057     0.057   0.0% |
  FFT 2D:                                    0.113     0.113   0.0% |
 XC 3D grid:                                 2.401     2.401   0.0% |
 vbar:                                       0.024     0.024   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                               59878.874    23.057   0.0% |
 Apply hamiltonian:                          0.740     0.740   0.0% |
 Direct Minimisation step:               59821.319   477.982   0.8% |
  Get Search Direction:                   4076.989  4076.989   6.8% |--|
  Gradient unoccupied orbitals:            158.184    34.805   0.1% |
   Apply hamiltonian:                      104.790   104.790   0.2% |
   Orthonormalize:                          18.588     0.094   0.0% |
    calc_s_matrix:                           2.376     2.376   0.0% |
    inverse-cholesky:                       10.674    10.674   0.0% |
    projections:                             0.023     0.023   0.0% |
    rotate_psi_s:                            5.422     5.422   0.0% |
  Inner loop:                            55066.780   404.253   0.7% |
   Density:                                  0.758     0.000   0.0% |
    Atomic density matrices:                 0.179     0.179   0.0% |
    Mix:                                     0.537     0.537   0.0% |
    Multipole moments:                       0.006     0.006   0.0% |
    Pseudo density:                          0.035     0.035   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 41682.410    62.844   0.1% |
    KS e/g grid calculations:             3672.531    24.928   0.0% |
     Apply hamiltonian:                   3647.603  3647.603   6.1% |-|
    SIC e/g grid calculations:           37667.331    61.792   0.1% |
     Get Pseudo Potential:               33736.478 33736.478  56.3% |----------------------|
     PAW:                                 3869.061  3869.061   6.5% |--|
    Unitary gradients:                     279.703   279.703   0.5% |
   Hamiltonian:                              7.371     0.018   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.285     0.285   0.0% |
    Hartree integrate/restrict:              0.240     0.240   0.0% |
    New Kinetic Energy:                      0.793     0.793   0.0% |
    Poisson:                                 1.089     0.053   0.0% |
     Communicate from 1D:                    0.151     0.151   0.0% |
     Communicate from 2D:                    0.183     0.183   0.0% |
     Communicate to 1D:                      0.152     0.152   0.0% |
     Communicate to 2D:                      0.243     0.243   0.0% |
     FFT 1D:                                 0.108     0.108   0.0% |
     FFT 2D:                                 0.199     0.199   0.0% |
    XC 3D grid:                              4.927     4.927   0.0% |
    vbar:                                    0.017     0.017   0.0% |
   Unitary matrix:                           2.823     2.823   0.0% |
   Update Kohn-Sham energy:              12969.166     0.244   0.0% |
    Density:                              1057.667     0.160   0.0% |
     Atomic density matrices:              145.043   145.043   0.2% |
     Mix:                                  808.123   808.123   1.3% ||
     Multipole moments:                     37.102    37.102   0.1% |
     Pseudo density:                        67.239    67.090   0.1% |
      Symmetrize density:                    0.149     0.149   0.0% |
    Hamiltonian:                         11911.255     8.535   0.0% |
     Atomic:                                 1.266     1.237   0.0% |
      XC Correction:                         0.029     0.029   0.0% |
     Calculate atomic Hamiltonians:          1.293     1.293   0.0% |
     Communicate:                          449.292   449.292   0.7% |
     Hartree integrate/restrict:           401.091   401.091   0.7% |
     New Kinetic Energy:                  1196.996  1196.996   2.0% ||
     Poisson:                             1740.439   113.946   0.2% |
      Communicate from 1D:                 305.207   305.207   0.5% |
      Communicate from 2D:                 302.831   302.831   0.5% |
      Communicate to 1D:                   224.466   224.466   0.4% |
      Communicate to 2D:                   316.420   316.420   0.5% |
      FFT 1D:                              143.124   143.124   0.2% |
      FFT 2D:                              334.445   334.445   0.6% |
     XC 3D grid:                          8082.177  8082.177  13.5% |----|
     vbar:                                  30.168    30.168   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           41.385     0.174   0.0% |
   calc_s_matrix:                            5.820     5.820   0.0% |
   inverse-cholesky:                        24.782    24.782   0.0% |
   projections:                              0.079     0.079   0.0% |
   rotate_psi_s:                            10.529    10.529   0.0% |
 Initial Localization:                       5.014     5.014   0.0% |
 Inner loop:                                20.754     0.431   0.0% |
  Energy and gradients:                     16.912     0.014   0.0% |
   KS e/g grid calculations:                 0.914     0.004   0.0% |
    Apply hamiltonian:                       0.911     0.911   0.0% |
   SIC e/g grid calculations:               15.864     0.023   0.0% |
    Get Pseudo Potential:                   14.108    14.108   0.0% |
    PAW:                                     1.732     1.732   0.0% |
   Unitary gradients:                        0.120     0.120   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.409     0.000   0.0% |
   Density:                                  0.290     0.000   0.0% |
    Atomic density matrices:                 0.110     0.110   0.0% |
    Mix:                                     0.164     0.164   0.0% |
    Multipole moments:                       0.002     0.002   0.0% |
    Pseudo density:                          0.014     0.014   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.119     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:                             0.118     0.118   0.0% |
    Hartree integrate/restrict:              0.096     0.096   0.0% |
    New Kinetic Energy:                      0.285     0.285   0.0% |
    Poisson:                                 0.490     0.027   0.0% |
     Communicate from 1D:                    0.116     0.116   0.0% |
     Communicate from 2D:                    0.071     0.071   0.0% |
     Communicate to 1D:                      0.053     0.053   0.0% |
     Communicate to 2D:                      0.121     0.121   0.0% |
     FFT 1D:                                 0.038     0.038   0.0% |
     FFT 2D:                                 0.063     0.063   0.0% |
    XC 3D grid:                              2.107     2.107   0.0% |
    vbar:                                    0.020     0.020   0.0% |
 Orthonormalize:                             0.154     0.000   0.0% |
  Orthonormalize:                            0.154     0.001   0.0% |
   calc_s_matrix:                            0.015     0.015   0.0% |
   inverse-cholesky:                         0.089     0.089   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.049     0.049   0.0% |
 SIC e/g grid calculations:                  7.836     0.032   0.0% |
  Get Pseudo Potential:                      7.018     7.018   0.0% |
  PAW:                                       0.786     0.786   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      60.630    60.630   0.1% |
-------------------------------------------------------------------
Total:                                             59942.968 100.0%

Memory usage: 1.13 GiB
Date: Thu Aug 24 00:08:24 2023
