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

User:   aes38@compute-40
Date:   Thu Sep 28 15:23:02 2023
Arch:   x86_64
Pid:    726285
CWD:    /users/home/aes38/Rydberg/new/water/sicfromreal/thirdext/down
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: PZ-SIC
       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: 178.56 MiB
  Calculator: 36.59 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 20,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 258.45 MiB
  Calculator: 36.59 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:24:16    -1.972159  -0.70  -3.80    +0.0000          29
iter:   2 15:24:50    -2.005029  -1.08  -2.75    -0.0000          28
iter:   3 15:25:41    -2.008178  -1.55  -4.38c   -0.0000          18
iter:   4 15:26:16    -2.015589  -0.99  -4.69c   -0.0000          25
iter:   5 15:26:44    -2.015859  +0.06  -4.40c   +0.0000          22
iter:   6 15:27:23    -1.956635  +1.32  -4.01c   +0.0000          28
iter:   7 15:27:54    -2.021407  -1.28  -4.00c   +0.0000          25
iter:   8 15:28:04    -2.021789  -2.32  -4.88c   -0.0000           4
iter:   9 15:28:32    -2.022124c -1.48  -4.89c   +0.0000          22
iter:  10 15:29:04    -2.017570  +0.25  -4.59c   +0.0000          24
iter:  11 15:29:08    -2.022415  -1.53  -5.08c   +0.0000           3
iter:  12 15:29:23    -2.022511  -1.90  -4.44c   +0.0000          11
iter:  13 15:29:42    -2.022437c -1.25  -3.44    +0.0000          14
iter:  14 15:30:14    -2.022231c -0.85  -2.67    +0.0000          24
iter:  15 15:30:45    -2.021820c -0.51  -4.64c   +0.0000          24
iter:  16 15:31:11    -2.022606c -1.26  -3.74    -0.0000          14
iter:  17 15:31:22    -2.022681c -1.41  -4.74c   -0.0000           8
iter:  18 15:31:45    -2.022837c -1.83  -4.02c   +0.0000          18
iter:  19 15:32:14    -2.021848c -0.42  -4.17c   -0.0000          23
iter:  20 15:32:44    -2.021186c -0.17  -3.79    -0.0000          23
iter:  21 15:33:19    -1.977681  +1.07  -1.98    +0.0000          28
iter:  22 15:33:53    -2.032652  +0.16  -3.92    +0.0000          27
iter:  23 15:34:29    -1.694518  +1.54  -1.76    +0.0000          30
iter:  24 15:35:39    -1.943804  +0.85  -1.63    +0.0000          27
iter:  25 15:36:13    -1.888862  +1.53  -1.68    +0.0000          29
iter:  26 15:37:26    -2.177545  +0.39  -3.12    -0.0000          29
iter:  27 15:38:04    -2.348540  +1.34  -2.37    -0.0000          33
iter:  28 15:39:16    -2.587600  +0.20  -5.06c   -0.0000          28
iter:  29 15:39:54    -2.784158  +0.95  -3.82    -0.0000          32
iter:  30 15:40:39    -2.912623  +0.28  -3.99    +0.0000          29
iter:  31 15:41:03    -3.103878  +1.16  -3.13    +0.0000          22
iter:  32 15:42:15    -1.964973  +0.53  -2.20    -0.0000          31
iter:  33 15:42:53    -2.098993  +0.03  -4.49c   -0.0000          33
iter:  34 15:43:47    -2.146080  -0.41  -4.20c   +0.0000          27
iter:  35 15:44:10    -2.216484  +1.32  -2.32    +0.0000          21
iter:  36 15:45:21    -1.896617  +0.48  -1.86    -0.0000          29
iter:  37 15:45:58    -1.935187  +0.89  -3.03    -0.0000          28
iter:  38 15:46:56    -1.979532  +0.53  -3.93    -0.0000          25
iter:  39 15:47:32    -1.941081  +1.42  -3.57    -0.0000          28
iter:  40 15:48:07    -2.003759  +0.74  -3.76    +0.0000          24
iter:  41 15:48:34    -2.006205  +0.81  -5.63c   +0.0000          21
iter:  42 15:49:08    -2.020202  +0.93  -3.85    +0.0000          27
iter:  43 15:49:44    -1.778367  +1.95  -4.28c   +0.0000          27
iter:  44 15:50:16    -2.043206  +0.38  -3.48    +0.0000          25
iter:  45 15:51:08    -2.050539  -0.50  -5.11c   +0.0000          24
iter:  46 15:51:35    -2.050374  -0.18  -3.58    +0.0000          20
iter:  47 15:52:04    -2.049429c +0.19  -4.48c   +0.0000          23
iter:  48 15:52:36    -2.028333  +0.92  -3.50    +0.0000          25
iter:  49 15:53:07    -2.054316  -0.89  -4.41c   +0.0000          24
iter:  50 15:53:32    -2.054807  -2.59  -4.68c   +0.0000          19
iter:  51 15:53:59    -2.054802c -1.41  -4.12c   +0.0000          19
iter:  52 15:54:20    -2.054485c -0.71  -1.89    +0.0000          17
iter:  53 15:54:49    -2.051628c +0.08  -3.98    +0.0000          21
iter:  54 15:55:10    -2.055196c -1.89  -3.39    +0.0000          16
iter:  55 15:55:30    -2.055263c -2.54  -5.33c   +0.0000          14
iter:  56 15:55:53    -2.055245c -1.53  -4.24c   +0.0000          18
iter:  57 15:56:20    -2.054256c -0.43  -4.28c   +0.0000          21
iter:  58 15:56:39    -2.055324c -1.81  -4.40c   +0.0000          13
iter:  59 15:56:54    -2.055374c -2.46  -5.70c   +0.0000          11
iter:  60 15:57:09    -2.055344c -1.74  -5.69c   +0.0000          11
iter:  61 15:57:32    -2.055282c -1.35  -4.11c   +0.0000          17
iter:  62 15:57:51    -2.055266c -1.26  -4.84c   +0.0000          15
iter:  63 15:58:03    -2.055419c -2.73  -4.34c   +0.0000           9
iter:  64 15:58:24    -2.055389c -1.74  -3.86    +0.0000          15
iter:  65 15:58:47    -2.055334c -1.35  -4.34c   +0.0000          16
iter:  66 15:59:11    -2.055200c -1.03  -4.49c   +0.0000          19
iter:  67 15:59:33    -2.054377c -0.43  -4.85c   +0.0000          17
iter:  68 15:59:57    -2.054865c -0.69  -4.38c   +0.0000          19
iter:  69 16:00:23    -2.055197c -0.93  -3.99    +0.0000          20
iter:  70 16:00:47    -2.055396c -1.24  -4.62c   +0.0000          18
iter:  71 16:01:09    -2.055538c -1.82  -4.37c   +0.0000          17
iter:  72 16:01:28    -2.055565c -2.12  -4.58c   +0.0000          15
iter:  73 16:01:51    -2.055370c -1.11  -3.09    +0.0000          18
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iter: 306 17:13:07    -2.055728c -2.72  -4.51c   +0.0000           2
iter: 307 17:13:24    -2.055731c -2.69  -4.75c   +0.0000          13
iter: 308 17:13:44    -2.055561c -1.22  -4.15c   +0.0000          14
iter: 309 17:14:09    -2.055732c -2.50  -4.29c   +0.0000          18
iter: 310 17:14:22    -2.055741c -3.68  -5.02c   +0.0000           9
iter: 311 17:14:33    -2.055742c -3.45  -4.76c   +0.0000           8
iter: 312 17:14:52    -2.055740c -2.84  -4.39c   +0.0000          14
iter: 313 17:15:05    -2.055728c -2.14  -3.98    +0.0000          10
iter: 314 17:15:19    -2.055750c -3.73  -4.69c   -0.0000          10
iter: 315 17:15:32    -2.055751c -3.23  -4.94c   -0.0000          10
iter: 316 17:15:53    -2.055747c -2.49  -3.93    -0.0000          16
iter: 317 17:16:15    -2.055711c -1.78  -4.12c   -0.0000          16
iter: 318 17:16:28    -2.055757c -3.47  -4.84c   -0.0000          10
iter: 319 17:16:33    -2.055758c -3.87  -5.06c   -0.0000           3
iter: 320 17:16:43    -2.055757c -3.16  -4.22c   -0.0000           8
iter: 321 17:16:56    -2.055755c -2.88  -4.82c   -0.0000           9
iter: 322 17:17:11    -2.055755c -2.81  -4.89c   -0.0000          11
iter: 323 17:17:23    -2.055760c -3.64  -4.59c   -0.0000           9
iter: 324 17:17:27    -2.055760c -4.37  -5.00c   -0.0000           3
iter: 325 17:17:38    -2.055760c -4.05  -4.39c   -0.0000           8
iter: 326 17:17:51    -2.055758c -3.00  -4.80c   -0.0000           9
iter: 327 17:18:05    -2.055761c -3.38  -6.09c   -0.0000          10
iter: 328 17:18:23    -2.055761c -3.10  -4.72c   -0.0000          12
iter: 329 17:18:26    -2.055763c -4.09  -4.99c   -0.0000           2
iter: 330 17:18:36    -2.055763c -3.67  -4.76c   -0.0000           6
iter: 331 17:18:49    -2.055764c -3.59  -4.81c   -0.0000           9
iter: 332 17:19:01    -2.055762c -3.02  -5.04c   -0.0000           9
iter: 333 17:19:14    -2.055764c -3.42  -5.16c   -0.0000          10
iter: 334 17:19:17    -2.055765c -3.52  -4.95c   -0.0000           2
iter: 335 17:19:30    -2.055763c -2.81  -4.51c   -0.0000           9
iter: 336 17:19:48    -2.055753c -2.23  -4.84c   -0.0000          14
iter: 337 17:20:01    -2.055768c -3.58  -4.24c   -0.0000           9
iter: 338 17:20:04    -2.055769c -5.05  -5.10c   -0.0000           2
iter: 339 17:20:17    -2.055769c -3.56  -4.03c   -0.0000           9
iter: 340 17:20:28    -2.055769c -3.36  -4.93c   -0.0000           8
iter: 341 17:20:51    -2.055755c -2.25  -4.06c   -0.0000          18
iter: 342 17:21:14    -2.055771c -2.91  -4.56c   -0.0000          18
iter: 343 17:21:27    -2.055771c -3.15  -4.06c   -0.0000          10
iter: 344 17:21:40    -2.055774c -4.83  -4.62c   -0.0000           9
iter: 345 17:22:01    -2.055772c -2.94  -4.35c   -0.0000          16
iter: 346 17:22:19    -2.055773c -2.96  -5.27c   -0.0000          14
iter: 347 17:22:40    -2.055774c -3.83  -4.34c   -0.0000          16
iter: 348 17:22:53    -2.055775c -3.42  -4.42c   -0.0000           9
iter: 349 17:23:14    -2.055777c -3.12  -4.25c   -0.0000          17
iter: 350 17:23:27    -2.055777c -3.43  -3.93    -0.0000          10
iter: 351 17:23:50    -2.055776c -4.06  -4.47c   -0.0000          16
iter: 352 17:24:11    -2.055777c -3.28  -4.75c   -0.0000          16
iter: 353 17:24:36    -2.055756c -2.04  -4.50c   -0.0000          18
iter: 354 17:24:49    -2.055779c -4.18  -3.79    -0.0000           9
iter: 355 17:24:58    -2.055779c -5.15  -6.36c   -0.0000           7
iter: 356 17:25:09    -2.055779c -4.25  -5.39c   -0.0000           8
iter: 357 17:25:24    -2.055780c -4.04  -4.41c   -0.0000          10
iter: 358 17:25:37    -2.055778c -3.20  -4.46c   -0.0000          10
iter: 359 17:25:40    -2.055779c -4.01  -5.35c   -0.0000           2
iter: 360 17:25:43    -2.055780c -5.69  -4.91c   -0.0000           2
iter: 361 17:25:57    -2.055776c -2.76  -4.43c   -0.0000          11
iter: 362 17:26:10    -2.055780c -4.40  -4.58c   -0.0000          10
iter: 363 17:26:13    -2.055780c -5.53  -5.25c   -0.0000           2
iter: 364 17:26:26    -2.055779c -3.75  -4.04c   -0.0000           9
iter: 365 17:26:29    -2.055780c -4.62  -4.84c   -0.0000           2
iter: 366 17:26:43    -2.055776c -2.71  -3.93    -0.0000          11
iter: 367 17:26:57    -2.055780c -5.15  -3.03    -0.0000          11
iter: 368 17:27:00    -2.055780c -5.81  -6.19c   -0.0000           2
iter: 369 17:27:03    -2.055780c -5.07  -5.31c   -0.0000           2
iter: 370 17:27:14    -2.055780c -4.56  -5.21c   -0.0000           8
iter: 371 17:27:17    -2.055780c -3.67  -4.63c   -0.0000           2
iter: 372 17:27:30    -2.055778c -3.32  -4.71c   -0.0000          10
iter: 373 17:27:42    -2.055779c -3.92  -4.90c   -0.0000           9
iter: 374 17:27:45    -2.055779c -3.69  -4.54c   -0.0000           2
iter: 375 17:28:13    -2.055565c -1.15  -4.80c   -0.0000          20
iter: 376 17:28:40    -2.055778c -3.71  -4.10c   -0.0000          20
iter: 377 17:28:55    -2.055780c -3.92  -4.84c   -0.0000          12
iter: 378 17:29:09    -2.055773c -2.59  -5.01c   -0.0000          10
iter: 379 17:29:21    -2.055780c -3.61  -4.91c   -0.0000           9
iter: 380 17:29:26    -2.055780c -4.52  -5.11c   -0.0000           3
iter: 381 17:29:29    -2.055781c -7.06c -5.63c   -0.0000           2

Occupied states converged after 688 KS and 810 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 381 iterations.

Dipole moment: (0.151523, -0.000049, -0.424716) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.673776)
   1 H  ( 0.000000,  0.000000,  0.010649)
   2 H  ( 0.000000,  0.000000,  0.010656)

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

Kinetic:         +5.398060
Potential:       -4.276698
External:        +0.000000
XC:              -5.831119
Entropy (-ST):   +0.000000
Local:           +0.307527
SIC:             +2.346450
--------------------------
Free energy:     -2.055781
Extrapolated:    -2.055781

Spin contamination: 1.001018 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -41.16416    1.00000    -42.60961    1.00000
    1    -27.97265    1.00000    -28.85004    1.00000
    2    -24.33278    1.00000    -25.14731    1.00000
    3     -2.62469    1.00000    -24.96040    1.00000
    4    -13.64244    0.00000     -4.20733    0.00000
    5     -3.03633    0.00000     -2.02047    0.00000
    6     -2.26106    0.00000      0.58482    0.00000
    7     -0.40232    0.00000      0.73710    0.00000
    8     -0.23331    0.00000      0.97567    0.00000
    9     -0.00345    0.00000      1.15823    0.00000
   10      0.07981    0.00000      1.80066    0.00000
   11      0.15567    0.00000      1.90317    0.00000
   12      0.31430    0.00000      2.29203    0.00000
   13      0.38612    0.00000      2.39551    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    -31.93529    1.00000    1    -33.35537    1.00000
    2    -31.93521    1.00000    0    -33.35158    1.00000
    1    -29.53945    1.00000    3    -27.43468    1.00000
    6    -12.50049    0.00000    2    -27.42573    1.00000
    5     -3.09882    0.00000    5     -3.00396    0.00000
    3     -2.68433    1.00000    9     -0.29397    0.00000
    4     -2.10103    0.00000    8      0.20277    0.00000
   13     -0.73438    0.00000    7      0.65958    0.00000
    7     -0.24775    0.00000    4      0.66852    0.00000
   11     -0.13190    0.00000   11      0.78552    0.00000
    9     -0.11973    0.00000    6      1.06325    0.00000
   12     -0.08671    0.00000   13      1.69819    0.00000
   10      0.03306    0.00000   10      1.87546    0.00000
    8      0.34473    0.00000   12      1.96403    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.327919 -11.618546  -0.290627    1.000  1.000
band:   1   11.893723 -12.324237  -0.430514    1.000  1.000
band:   2   11.327842 -11.618469  -0.290626    1.000  1.000
band:   3    1.814303  -2.022630  -0.208327    1.000  1.000
---------------------------------------------------------
Total       36.363788 -37.583882  -1.220095


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.569875 -11.797013  -0.227138    1.000  1.000
band:   1   11.570324 -11.797453  -0.227129    1.000  1.000
band:   2   11.296059 -11.632343  -0.336284    1.000  1.000
band:   3   11.295875 -11.631679  -0.335804    1.000  1.000
---------------------------------------------------------
Total       45.732133 -46.858488  -1.126356


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.027     0.027   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.463     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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Poisson:                                    0.101     0.003   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 0.303     0.303   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7583.454     3.234   0.0% |
 Apply hamiltonian:                          0.072     0.072   0.0% |
 Density:                                    0.021     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.016     0.016   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7578.903    54.394   0.7% |
  Get Search Direction:                    205.114   205.114   2.7% ||
  Inner loop:                             7305.643   234.089   3.1% ||
   Density:                                  0.984     0.001   0.0% |
    Atomic density matrices:                 0.167     0.167   0.0% |
    Mix:                                     0.585     0.585   0.0% |
    Multipole moments:                       0.016     0.016   0.0% |
    Pseudo density:                          0.216     0.215   0.0% |
     Symmetrize density:                     0.001     0.001   0.0% |
   Energy and gradients:                  4873.726    70.760   0.9% |
    KS e/g grid calculations:              268.470    33.736   0.4% |
     Apply hamiltonian:                    234.734   234.734   3.1% ||
    SIC e/g grid calculations:            4482.689    53.849   0.7% |
     Get Pseudo Potential:                2911.898  2911.898  38.4% |--------------|
     PAW:                                 1516.942  1516.942  20.0% |-------|
    Unitary gradients:                      51.807    51.807   0.7% |
   Hamiltonian:                             16.116     0.040   0.0% |
    Atomic:                                  0.007     0.007   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.011     0.011   0.0% |
    Communicate:                             1.303     1.303   0.0% |
    Hartree integrate/restrict:              0.558     0.558   0.0% |
    New Kinetic Energy:                      0.523     0.523   0.0% |
    Poisson:                                 3.343     0.132   0.0% |
     Communicate from 1D:                    0.749     0.749   0.0% |
     Communicate from 2D:                    0.603     0.603   0.0% |
     Communicate to 1D:                      0.582     0.582   0.0% |
     Communicate to 2D:                      0.697     0.697   0.0% |
     FFT 1D:                                 0.196     0.196   0.0% |
     FFT 2D:                                 0.384     0.384   0.0% |
    XC 3D grid:                             10.264    10.264   0.1% |
    vbar:                                    0.068     0.068   0.0% |
   Unitary matrix:                           2.284     2.284   0.0% |
   Update Kohn-Sham energy:               2178.440     0.214   0.0% |
    Density:                               127.959     0.107   0.0% |
     Atomic density matrices:               21.357    21.357   0.3% |
     Mix:                                   76.248    76.248   1.0% |
     Multipole moments:                      0.645     0.645   0.0% |
     Pseudo density:                        29.602    29.509   0.4% |
      Symmetrize density:                    0.093     0.093   0.0% |
    Hamiltonian:                          2050.267     5.251   0.1% |
     Atomic:                                 0.973     0.959   0.0% |
      XC Correction:                         0.015     0.015   0.0% |
     Calculate atomic Hamiltonians:          1.527     1.527   0.0% |
     Communicate:                          171.889   171.889   2.3% ||
     Hartree integrate/restrict:            73.754    73.754   1.0% |
     New Kinetic Energy:                    69.749    69.749   0.9% |
     Poisson:                              415.675    17.663   0.2% |
      Communicate from 1D:                  89.084    89.084   1.2% |
      Communicate from 2D:                  76.012    76.012   1.0% |
      Communicate to 1D:                    70.530    70.530   0.9% |
      Communicate to 2D:                    85.661    85.661   1.1% |
      FFT 1D:                               25.924    25.924   0.3% |
      FFT 2D:                               50.802    50.802   0.7% |
     XC 3D grid:                          1302.390  1302.390  17.2% |------|
     vbar:                                   9.059     9.059   0.1% |
   projections:                              0.003     0.003   0.0% |
  Orthonormalize:                           13.752     0.171   0.0% |
   calc_s_matrix:                            2.323     2.323   0.0% |
   inverse-cholesky:                         1.965     1.965   0.0% |
   projections:                              0.112     0.112   0.0% |
   rotate_psi_s:                             9.182     9.182   0.1% |
 Hamiltonian:                                0.422     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:                               0.037     0.037   0.0% |
  Hartree integrate/restrict:                0.014     0.014   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.085     0.005   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.269     0.269   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.038     0.000   0.0% |
  Orthonormalize:                            0.038     0.000   0.0% |
   calc_s_matrix:                            0.005     0.005   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.026     0.026   0.0% |
 SIC e/g grid calculations:                  0.764     0.016   0.0% |
  Get Pseudo Potential:                      0.483     0.483   0.0% |
  PAW:                                       0.264     0.264   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.740     7.740   0.1% |
-------------------------------------------------------------------
Total:                                              7591.685 100.0%

Memory usage: 1.15 GiB
Date: Thu Sep 28 17:29:34 2023
