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

User:   aes38@compute-56
Date:   Wed Aug 23 07:31:08 2023
Arch:   x86_64
Pid:    562767
CWD:    /users/home/aes38/Rydberg/new/water/sicreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/Real/thirdext/triplet.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: 324.85 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: 324.85 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 07:36:31    -1.200693  +0.12  -4.44c   -2.0000
iter:   2 07:38:43    -1.276496  -0.92  -4.67c   -2.0000
iter:   3 07:40:06    -1.281765  -0.90  -4.83c   -2.0000
iter:   4 07:41:50    -1.280413  +0.14  -3.33    -2.0000
iter:   5 07:43:13    -1.238163  +1.22  -4.52c   -2.0000
iter:   6 07:45:12    -1.288071  -0.51  -3.75    -2.0000
iter:   7 07:46:22    -1.289670  -1.21  -6.53c   -2.0000
iter:   8 07:47:31    -1.289440c -0.49  -6.35c   -2.0000
iter:   9 07:48:36    -1.287463c +0.04  -5.41c   -2.0000
iter:  10 07:50:02    -1.290146c -0.58  -3.99    -2.0000
iter:  11 07:50:55    -1.290955c -1.62  -5.77c   -2.0000
iter:  12 07:51:53    -1.291054c -1.76  -5.85c   -2.0000
iter:  13 07:52:49    -1.290948c -1.14  -5.73c   -2.0000
iter:  14 07:59:18    -1.290731c -0.82  -4.35c   -2.0000
iter:  15 07:59:27    -1.291169c -2.19  -3.82    -2.0000
iter:  16 08:00:17    -1.291193c -2.73  -7.05c   -2.0000
iter:  17 08:00:58    -1.291193c -2.33  -5.88c   -2.0000
iter:  18 08:01:50    -1.291106c -1.44  -5.29c   -2.0000
iter:  19 08:01:58    -1.291206c -3.04  -4.42c   -2.0000
iter:  20 08:02:06    -1.291210c -4.14  -4.81c   -2.0000
iter:  21 08:02:15    -1.291210c -3.50  -4.56c   -2.0000
iter:  22 08:02:23    -1.291209c -3.21  -4.61c   -2.0000
iter:  23 08:02:32    -1.291208c -3.17  -4.74c   -2.0000
iter:  24 08:02:40    -1.291210c -4.57  -5.08c   -2.0000
iter:  25 08:02:48    -1.291210c -4.98  -5.21c   -2.0000
iter:  26 08:02:56    -1.291210c -4.66  -5.00c   -2.0000
iter:  27 08:03:04    -1.291210c -4.23  -5.13c   -2.0000
iter:  28 08:03:12    -1.291210c -4.62  -5.23c   -2.0000
iter:  29 08:03:21    -1.291210c -5.87  -5.69c   -2.0000
iter:  30 08:03:29    -1.291210c -6.12  -5.77c   -2.0000
iter:  31 08:03:38    -1.291210c -5.37  -5.38c   -2.0000
iter:  32 08:03:46    -1.291210c -4.51  -5.28c   -2.0000
iter:  33 08:03:55    -1.291210c -5.81  -6.01c   -2.0000
iter:  34 08:04:03    -1.291210c -6.07  -5.81c   -2.0000
iter:  35 08:04:11    -1.291210c -5.27  -5.41c   -2.0000
iter:  36 08:04:19    -1.291210c -4.94  -5.18c   -2.0000
iter:  37 08:05:20    -1.291209c -4.43  -5.22c   -2.0000
iter:  38 08:05:28    -1.291209c -3.87  -4.80c   -2.0000
iter:  39 08:06:11    -1.291210c -4.10  -4.82c   -2.0000
iter:  40 08:06:19    -1.291210c -4.53  -4.89c   -2.0000
iter:  41 08:06:28    -1.291210c -5.10  -5.48c   -2.0000
iter:  42 08:06:36    -1.291210c -5.25  -5.78c   -2.0000
iter:  43 08:07:37    -1.291210c -5.16  -5.35c   -2.0000
iter:  44 08:07:45    -1.291210c -4.27  -5.28c   -2.0000
iter:  45 08:07:54    -1.291210c -5.32  -5.38c   -2.0000
iter:  46 08:08:02    -1.291210c -5.52  -5.16c   -2.0000
iter:  47 08:08:54    -1.291210c -4.63  -5.00c   -2.0000
iter:  48 08:10:47    -1.291192c -2.43  -3.39    -2.0000
iter:  49 08:12:36    -1.291208c -3.49  -3.71    -2.0000
iter:  50 08:13:53    -1.291175c -1.88  -4.47c   -2.0000
iter:  51 08:14:33    -1.291210c -6.16  -5.00c   -2.0000
iter:  52 08:15:44    -1.291210c -5.37  -3.79    -2.0000
iter:  53 08:15:53    -1.291210c -4.93  -4.87c   -2.0000
iter:  54 08:16:55    -1.291210c -4.36  -5.53c   -2.0000
iter:  55 08:17:03    -1.291210c -5.39  -5.06c   -2.0000
iter:  56 08:18:09    -1.291210c -4.63  -5.98c   -2.0000
iter:  57 08:18:18    -1.291210c -4.91  -4.89c   -2.0000
iter:  58 08:19:32    -1.291210c -4.13  -4.57c   -2.0000
iter:  59 08:19:40    -1.291210c -4.47  -5.08c   -2.0000
iter:  60 08:19:48    -1.291210c -5.86  -5.07c   -2.0000
iter:  61 08:20:58    -1.291210c -5.65  -3.93    -2.0000
iter:  62 08:21:07    -1.291210c -6.18  -5.31c   -2.0000
iter:  63 08:22:17    -1.291210c -4.50  -3.69    -2.0000
iter:  64 08:22:25    -1.291210c -5.36  -6.03c   -2.0000
iter:  65 08:22:33    -1.291210c -5.17  -5.86c   -2.0000
iter:  66 08:22:41    -1.291210c -4.98  -4.89c   -2.0000
iter:  67 08:23:51    -1.291210c -4.82  -4.61c   -2.0000
iter:  68 08:24:52    -1.291205c -2.77  -5.08c   -2.0000
iter:  69 08:25:00    -1.291210c -6.50  -5.07c   -2.0000
iter:  70 08:25:09    -1.291210c -5.36  -5.40c   -2.0000
iter:  71 08:26:23    -1.291210c -4.63  -3.34    -2.0000
iter:  72 08:26:31    -1.291210c -5.64  -5.37c   -2.0000
iter:  73 08:26:39    -1.291210c -5.74  -5.26c   -2.0000
iter:  74 08:26:47    -1.291210c -6.18  -5.06c   -2.0000
iter:  75 08:28:00    -1.291210c -4.79  -4.72c   -2.0000
iter:  76 08:29:01    -1.291210c -4.71  -4.88c   -2.0000
iter:  77 08:29:09    -1.291209c -3.58  -5.01c   -2.0000
iter:  78 08:29:17    -1.291210c -6.09  -5.13c   -2.0000
iter:  79 08:29:25    -1.291210c -6.90  -6.53c   -2.0000
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iter: 326 11:34:10    -1.291210c -5.37  -5.37c   -2.0000
iter: 327 11:34:18    -1.291210c -5.30  -5.06c   -2.0000
iter: 328 11:34:26    -1.291210c -5.14  -5.15c   -2.0000
iter: 329 11:34:39    -1.291209c -3.81  -4.65c   -2.0000
iter: 330 11:42:37    -0.851800  +2.06  -1.65    -2.0000
iter: 331 11:45:17    -1.498502  +2.24  -3.36    -2.0000
iter: 332 11:50:54    -0.525114  -0.32  -14.90c   -2.0000
iter: 333 12:06:32    -1.282051  -1.31  -1.82    -2.0000
iter: 334 12:10:05    -1.289299  -1.87  -4.40c   -2.0000
iter: 335 12:12:27    -1.290339  -2.35  -4.21c   -2.0000
iter: 336 12:14:57    -1.290834c -2.68  -4.59c   -2.0000
iter: 337 12:17:18    -1.290868c -1.57  -4.93c   -2.0000
iter: 338 12:19:33    -1.290166c -0.79  -3.30    -2.0000
iter: 339 12:21:13    -1.291128c -2.75  -5.18c   -2.0000
iter: 340 12:22:54    -1.291136c -2.41  -4.66c   -2.0000
iter: 341 12:24:17    -1.291126c -1.98  -3.43    -2.0000
iter: 342 12:25:33    -1.290456c -0.83  -4.33c   -2.0000
iter: 343 12:26:07    -1.291184c -2.61  -4.73c   -2.0000
iter: 344 12:27:05    -1.291200c -3.87  -4.79c   -2.0000
iter: 345 12:27:59    -1.291198c -2.83  -3.90    -2.0000
iter: 346 12:28:04    -1.291191c -2.50  -4.19c   -2.0000
iter: 347 12:28:45    -1.291206c -3.26  -4.72c   -2.0000
iter: 348 12:28:50    -1.291209c -4.22  -4.67c   -2.0000
iter: 349 12:29:47    -1.291209c -4.34  -4.38c   -2.0000
iter: 350 12:29:52    -1.291207c -3.22  -4.67c   -2.0000
iter: 351 12:29:57    -1.291209c -4.43  -5.07c   -2.0000
iter: 352 12:30:02    -1.291209c -4.68  -5.18c   -2.0000
iter: 353 12:30:08    -1.291210c -4.90  -5.05c   -2.0000
iter: 354 12:30:13    -1.291209c -3.85  -4.99c   -2.0000
iter: 355 12:30:18    -1.291210c -4.93  -5.50c   -2.0000
iter: 356 12:30:23    -1.291210c -5.32  -5.39c   -2.0000
iter: 357 12:30:28    -1.291210c -5.07  -5.37c   -2.0000
iter: 358 12:30:33    -1.291210c -4.41  -5.12c   -2.0000
iter: 359 12:30:38    -1.291210c -4.72  -5.27c   -2.0000
iter: 360 12:30:43    -1.291210c -6.01  -5.77c   -2.0000
iter: 361 12:30:48    -1.291210c -5.79  -5.79c   -2.0000
iter: 362 12:30:53    -1.291210c -5.46  -5.47c   -2.0000
iter: 363 12:30:58    -1.291210c -4.37  -5.28c   -2.0000
iter: 364 12:31:03    -1.291210c -5.75  -5.99c   -2.0000
iter: 365 12:31:08    -1.291210c -6.97  -5.96c   -2.0000
iter: 366 12:31:13    -1.291210c -5.67  -5.50c   -2.0000
iter: 367 12:31:18    -1.291210c -5.38  -5.47c   -2.0000
iter: 368 12:31:23    -1.291210c -4.41  -4.98c   -2.0000
iter: 369 12:31:28    -1.291210c -5.99  -5.34c   -2.0000
iter: 370 12:31:33    -1.291210c -4.73  -5.12c   -2.0000
iter: 371 12:32:38    -1.291209c -4.01  -3.86    -2.0000
iter: 372 12:32:43    -1.291210c -4.31  -4.90c   -2.0000
iter: 373 12:33:47    -1.291209c -4.09  -4.73c   -2.0000
iter: 374 12:33:52    -1.291210c -4.74  -5.03c   -2.0000
iter: 375 12:33:57    -1.291210c -6.06  -5.05c   -2.0000
iter: 376 12:34:02    -1.291210c -6.15  -5.15c   -2.0000
iter: 377 12:35:12    -1.291210c -4.74  -4.50c   -2.0000
iter: 378 12:35:17    -1.291210c -4.44  -4.68c   -2.0000
iter: 379 12:36:28    -1.291209c -4.06  -4.18c   -2.0000
iter: 380 12:37:38    -1.291210c -4.98  -4.49c   -2.0000
iter: 381 12:37:43    -1.291209c -3.96  -5.01c   -2.0000
iter: 382 12:37:48    -1.291210c -5.32  -5.97c   -2.0000
iter: 383 12:37:53    -1.291210c -6.61  -5.39c   -2.0000
iter: 384 12:37:58    -1.291210c -4.70  -4.76c   -2.0000
iter: 385 12:39:07    -1.291209c -4.28  -3.55    -2.0000
iter: 386 12:39:12    -1.291210c -4.84  -4.74c   -2.0000
iter: 387 12:40:26    -1.291209c -3.95  -4.58c   -2.0000
iter: 388 12:40:31    -1.291208c -3.54  -4.72c   -2.0000
iter: 389 12:40:36    -1.291210c -5.10  -4.63c   -2.0000
iter: 390 12:40:42    -1.291210c -6.55  -5.11c   -2.0000
iter: 391 12:40:47    -1.291210c -5.14  -5.09c   -2.0000
iter: 392 12:41:51    -1.291210c -4.72  -4.32c   -2.0000
iter: 393 12:41:57    -1.291210c -4.32  -4.74c   -2.0000
iter: 394 12:43:12    -1.291202c -2.83  -6.21c   -2.0000
iter: 395 12:43:17    -1.291210c -5.19  -4.49c   -2.0000
iter: 396 12:44:22    -1.291210c -6.28  -4.09c   -2.0000
iter: 397 12:44:27    -1.291210c -5.52  -4.79c   -2.0000
iter: 398 12:44:32    -1.291210c -4.34  -4.75c   -2.0000
iter: 399 12:45:21    -1.291210c -5.66  -4.72c   -2.0000
iter: 400 12:45:26    -1.291210c -5.01  -4.85c   -2.0000
iter: 401 12:46:17    -1.291209c -4.20  -4.70c   -2.0000
iter: 402 12:46:22    -1.291207c -3.15  -4.92c   -2.0000
iter: 403 12:46:27    -1.291210c -5.35  -4.93c   -2.0000
iter: 404 12:47:15    -1.291210c -5.62  -5.37c   -2.0000
iter: 405 12:47:21    -1.291210c -5.09  -5.06c   -2.0000
iter: 406 12:47:26    -1.291210c -4.35  -4.95c   -2.0000
iter: 407 12:47:31    -1.291210c -5.67  -6.02c   -2.0000
iter: 408 12:47:36    -1.291210c -5.43  -5.56c   -2.0000
iter: 409 12:48:26    -1.291210c -4.31  -4.77c   -2.0000
iter: 410 12:48:31    -1.291210c -5.78  -5.03c   -2.0000
iter: 411 12:48:36    -1.291210c -4.44  -4.67c   -2.0000
iter: 412 12:49:42    -1.291210c -4.70  -3.78    -2.0000
iter: 413 12:49:47    -1.291210c -4.40  -4.63c   -2.0000
iter: 414 12:51:00    -1.291209c -4.06  -4.43c   -2.0000
iter: 415 12:51:05    -1.291209c -3.45  -5.18c   -2.0000
iter: 416 12:51:10    -1.291210c -5.07  -4.68c   -2.0000
iter: 417 12:52:15    -1.291210c -5.63  -3.89    -2.0000
iter: 418 12:52:20    -1.291210c -6.11  -4.82c   -2.0000
iter: 419 12:53:09    -1.291209c -4.22  -4.38c   -2.0000
iter: 420 12:53:14    -1.291209c -3.94  -5.07c   -2.0000
iter: 421 12:53:19    -1.291210c -5.76  -5.01c   -2.0000
iter: 422 12:53:24    -1.291210c -5.99  -5.07c   -2.0000
iter: 423 12:54:15    -1.291210c -4.95  -4.45c   -2.0000
iter: 424 12:54:20    -1.291210c -4.55  -5.04c   -2.0000
iter: 425 12:54:25    -1.291210c -5.06  -4.76c   -2.0000
iter: 426 12:54:30    -1.291210c -5.60  -5.35c   -2.0000
iter: 427 12:55:36    -1.291209c -4.15  -3.93    -2.0000
iter: 428 12:55:41    -1.291209c -3.88  -4.66c   -2.0000
iter: 429 12:56:32    -1.291209c -4.15  -4.37c   -2.0000
iter: 430 12:56:37    -1.291210c -6.26  -4.85c   -2.0000
iter: 431 12:56:42    -1.291210c -5.23  -4.85c   -2.0000
iter: 432 12:57:52    -1.291209c -3.78  -4.93c   -2.0000
iter: 433 12:57:57    -1.291210c -4.96  -4.79c   -2.0000
iter: 434 12:58:47    -1.291210c -5.65  -5.45c   -2.0000
iter: 435 12:58:52    -1.291210c -4.38  -4.68c   -2.0000
iter: 436 12:58:57    -1.291210c -4.36  -5.18c   -2.0000
iter: 437 12:59:02    -1.291210c -5.53  -5.73c   -2.0000
iter: 438 12:59:51    -1.291210c -4.96  -5.40c   -2.0000
iter: 439 12:59:56    -1.291210c -5.99  -5.14c   -2.0000
iter: 440 13:00:01    -1.291210c -4.77  -4.75c   -2.0000
iter: 441 13:00:51    -1.291210c -4.55  -4.48c   -2.0000
iter: 442 13:00:56    -1.291210c -6.12  -4.79c   -2.0000
iter: 443 13:02:11    -1.291209c -3.55  -4.78c   -2.0000
iter: 444 13:02:16    -1.291208c -3.12  -4.78c   -2.0000
iter: 445 13:02:21    -1.291210c -4.37  -4.47c   -2.0000
iter: 446 13:03:10    -1.291210c -5.25  -4.56c   -2.0000
iter: 447 13:03:15    -1.291209c -3.56  -4.78c   -2.0000
iter: 448 13:03:21    -1.291210c -5.29  -5.72c   -2.0000
iter: 449 13:03:26    -1.291210c -6.02  -5.52c   -2.0000
iter: 450 13:03:31    -1.291210c -4.41  -4.93c   -2.0000
iter: 451 13:04:23    -1.291209c -4.08  -4.88c   -2.0000
iter: 452 13:04:28    -1.291210c -4.62  -4.88c   -2.0000
iter: 453 13:05:23    -1.291210c -4.25  -5.04c   -2.0000
iter: 454 13:05:28    -1.291210c -4.79  -4.86c   -2.0000
iter: 455 13:06:22    -1.291210c -4.70  -4.58c   -2.0000
iter: 456 13:06:27    -1.291210c -4.48  -5.10c   -2.0000
iter: 457 13:06:32    -1.291210c -5.15  -5.18c   -2.0000
iter: 458 13:06:37    -1.291210c -5.57  -5.12c   -2.0000
iter: 459 13:06:42    -1.291210c -5.51  -5.29c   -2.0000
iter: 460 13:07:55    -1.291209c -4.09  -4.54c   -2.0000
iter: 461 13:08:00    -1.291210c -4.97  -4.72c   -2.0000
iter: 462 13:09:15    -1.291209c -3.70  -4.41c   -2.0000
iter: 463 13:10:06    -1.291210c -4.91  -4.20c   -2.0000
iter: 464 13:10:11    -1.291210c -5.88  -4.66c   -2.0000
iter: 465 13:11:02    -1.291209c -3.63  -3.73    -2.0000
iter: 466 13:11:57    -1.291209c -3.93  -4.31c   -2.0000
iter: 467 13:12:03    -1.291210c -5.55  -4.71c   -2.0000
iter: 468 13:13:16    -1.291208c -3.16  -4.49c   -2.0000
iter: 469 13:14:08    -1.291210c -4.43  -3.28    -2.0000
iter: 470 13:15:06    -1.291210c -4.89  -4.95c   -2.0000
iter: 471 13:15:11    -1.291209c -4.12  -4.85c   -2.0000
iter: 472 13:15:16    -1.291210c -5.65  -5.32c   -2.0000
iter: 473 13:15:21    -1.291210c -7.00  -5.73c   -2.0000
iter: 474 13:15:26    -1.291210c -6.21  -5.35c   -2.0000
iter: 475 13:15:31    -1.291210c -5.14  -4.94c   -2.0000
iter: 476 13:16:41    -1.291209c -4.20  -4.54c   -2.0000
iter: 477 13:17:41    -1.291209c -3.76  -5.00c   -2.0000
iter: 478 13:18:36    -1.291210c -4.51  -4.53c   -2.0000
iter: 479 13:18:41    -1.291210c -5.08  -5.68c   -2.0000
iter: 480 13:18:46    -1.291210c -5.95  -5.71c   -2.0000
iter: 481 13:18:51    -1.291210c -6.22  -5.34c   -2.0000
iter: 482 13:18:56    -1.291210c -6.02  -5.83c   -2.0000
iter: 483 13:19:01    -1.291210c -6.39  -5.69c   -2.0000
iter: 484 13:19:06    -1.291210c -6.71  -5.94c   -2.0000
iter: 485 13:19:11    -1.291210c -6.00  -5.70c   -2.0000
iter: 486 13:19:16    -1.291210c -4.91  -5.46c   -2.0000
iter: 487 13:19:21    -1.291210c -6.65  -6.07c   -2.0000
iter: 488 13:19:26    -1.291210c -7.20  -6.27c   -2.0000
iter: 489 13:19:31    -1.291210c -6.18  -5.80c   -2.0000
iter: 490 13:19:36    -1.291210c -5.20  -5.48c   -2.0000
iter: 491 13:19:41    -1.291210c -5.87  -5.62c   -2.0000
iter: 492 13:19:46    -1.291210c -6.02  -5.19c   -2.0000
iter: 493 13:19:51    -1.291210c -5.34  -5.03c   -2.0000
iter: 494 13:20:56    -1.291210c -4.65  -4.08c   -2.0000
iter: 495 13:21:01    -1.291210c -5.27  -4.70c   -2.0000
iter: 496 13:22:12    -1.291209c -4.52  -4.78c   -2.0000
iter: 497 13:23:04    -1.291209c -3.62  -6.02c   -2.0000
iter: 498 13:24:06    -1.291209c -3.78  -3.90    -2.0000
iter: 499 13:24:11    -1.291210c -5.56  -4.96c   -2.0000
iter: 500 13:24:16    -1.291210c -5.71  -5.19c   -2.0000
iter: 501 13:24:21    -1.291210c -5.20  -5.09c   -2.0000
iter: 502 13:24:26    -1.291210c -4.66  -4.89c   -2.0000
iter: 503 13:25:23    -1.291210c -5.09  -4.58c   -2.0000
iter: 504 13:25:28    -1.291209c -4.08  -4.87c   -2.0000
iter: 505 13:26:15    -1.291209c -4.27  -4.44c   -2.0000
iter: 506 13:26:20    -1.291209c -4.14  -5.13c   -2.0000
iter: 507 13:26:25    -1.291210c -4.88  -4.98c   -2.0000
iter: 508 13:26:30    -1.291210c -5.07  -4.92c   -2.0000
iter: 509 13:27:38    -1.291210c -4.84  -4.59c   -2.0000
iter: 510 13:27:43    -1.291209c -3.58  -4.60c   -2.0000
iter: 511 13:27:48    -1.291210c -5.08  -4.62c   -2.0000
iter: 512 13:29:00    -1.291210c -4.56  -4.60c   -2.0000
iter: 513 13:29:05    -1.291209c -4.06  -4.76c   -2.0000
iter: 514 13:29:10    -1.291210c -5.06  -4.74c   -2.0000
iter: 515 13:30:03    -1.291210c -5.10  -3.73    -2.0000
iter: 516 13:30:08    -1.291210c -4.36  -4.73c   -2.0000
iter: 517 13:30:55    -1.291209c -3.83  -3.51    -2.0000
iter: 518 13:31:00    -1.291210c -4.53  -4.94c   -2.0000
iter: 519 13:31:05    -1.291210c -5.55  -5.02c   -2.0000
iter: 520 13:31:58    -1.291210c -5.34  -4.69c   -2.0000
iter: 521 13:32:03    -1.291210c -4.81  -5.19c   -2.0000
iter: 522 13:32:08    -1.291210c -6.14  -5.22c   -2.0000
iter: 523 13:32:13    -1.291210c -6.35  -5.93c   -2.0000
iter: 524 13:32:19    -1.291210c -5.78  -5.45c   -2.0000
iter: 525 13:32:24    -1.291210c -5.73  -5.39c   -2.0000
iter: 526 13:32:29    -1.291210c -5.33  -5.09c   -2.0000
iter: 527 13:32:34    -1.291210c -6.40  -5.18c   -2.0000
iter: 528 13:33:39    -1.291210c -4.86  -4.12c   -2.0000
iter: 529 13:33:44    -1.291210c -4.80  -4.68c   -2.0000
iter: 530 13:34:52    -1.291209c -3.52  -4.68c   -2.0000
iter: 531 13:34:57    -1.291209c -3.53  -4.45c   -2.0000
iter: 532 13:36:04    -1.291210c -4.71  -4.62c   -2.0000
iter: 533 13:36:09    -1.291210c -5.27  -4.82c   -2.0000
iter: 534 13:37:06    -1.291210c -5.11  -4.74c   -2.0000
iter: 535 13:37:11    -1.291210c -4.98  -4.71c   -2.0000
iter: 536 13:38:20    -1.291208c -3.37  -4.38c   -2.0000
iter: 537 13:38:25    -1.291210c -4.38  -4.64c   -2.0000
iter: 538 13:39:20    -1.291210c -5.07  -4.35c   -2.0000
iter: 539 13:39:49    -1.291209c -3.93  -4.77c   -2.0000
iter: 540 13:39:54    -1.291210c -4.44  -4.71c   -2.0000
iter: 541 13:39:59    -1.291210c -5.39  -5.45c   -2.0000
iter: 542 13:40:04    -1.291210c -5.38  -5.05c   -2.0000
iter: 543 13:40:09    -1.291210c -5.17  -4.97c   -2.0000
iter: 544 13:41:17    -1.291209c -4.48  -3.96    -2.0000
iter: 545 13:41:22    -1.291210c -4.27  -4.58c   -2.0000
iter: 546 13:42:35    -1.291209c -4.62  -4.48c   -2.0000
iter: 547 13:43:32    -1.291209c -3.99  -4.60c   -2.0000
iter: 548 13:44:21    -1.291209c -3.59  -4.42c   -2.0000
iter: 549 13:44:26    -1.291210c -5.23  -4.96c   -2.0000
iter: 550 13:45:16    -1.291210c -5.17  -4.62c   -2.0000
iter: 551 13:45:21    -1.291210c -5.23  -5.47c   -2.0000
iter: 552 13:45:26    -1.291210c -5.58  -5.18c   -2.0000
iter: 553 13:45:31    -1.291210c -5.46  -5.20c   -2.0000
iter: 554 13:45:36    -1.291210c -6.50  -5.71c   -2.0000
iter: 555 13:45:41    -1.291210c -6.21  -5.53c   -2.0000
iter: 556 13:45:46    -1.291210c -5.25  -5.35c   -2.0000
iter: 557 13:45:51    -1.291210c -5.57  -5.11c   -2.0000
iter: 558 13:46:37    -1.291210c -5.64  -4.45c   -2.0000
iter: 559 13:46:42    -1.291210c -4.63  -4.99c   -2.0000
iter: 560 13:47:31    -1.291210c -5.05  -4.74c   -2.0000
iter: 561 13:47:36    -1.291210c -4.23  -5.23c   -2.0000
iter: 562 13:47:42    -1.291210c -6.13  -5.26c   -2.0000
iter: 563 13:47:47    -1.291210c -7.44c -6.14c   -2.0000

Occupied states converged after 2117 KS and 2423 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:47:48  -16.368283     7.4e-02
iter:   2  13:47:48  -16.368427     2.0e-01
iter:   3  13:47:49  -16.365812     6.8e+00
iter:   4  13:47:50  -16.368523     1.8e-01
iter:   5  13:47:50  -16.368661     1.3e-01
iter:   6  13:47:51  -16.368639     4.6e-01
iter:   7  13:47:52  -16.368080     2.8e+00
iter:   8  13:47:52  -16.369237     1.1e-01
iter:   9  13:47:53  -16.369432     9.5e-02
iter:  10  13:47:54  -16.369593     2.1e-01
iter:  11  13:47:54  -16.369576     1.4e+00
iter:  12  13:47:55  -16.370206     1.4e-01
iter:  13  13:47:56  -16.370286     1.1e-01
iter:  14  13:47:56  -16.370443     1.1e-01
iter:  15  13:47:57  -16.370195     1.6e+00
iter:  16  13:47:58  -16.370771     7.1e-02
iter:  17  13:47:58  -16.370822     1.9e-02
iter:  18  13:47:59  -16.370891     1.3e-01
iter:  19  13:48:00  -16.371025     1.6e-01
iter:  20  13:48:00  -16.371190     3.6e-01
iter:  21  13:48:01  -16.371363     5.5e-03
iter:  22  13:48:01  -16.371384     1.7e-02
iter:  23  13:48:02  -16.371500     7.8e-02
iter:  24  13:48:03  -16.371610     4.2e-01
iter:  25  13:48:03  -16.371837     1.2e-02
iter:  26  13:48:04  -16.371919     1.6e-02
iter:  27  13:48:05  -16.372033     2.1e-02
iter:  28  13:48:05  -16.372123     2.2e-01
iter:  29  13:48:06  -16.372279     5.5e-03
iter:  30  13:48:07  -16.372258     1.2e-03
iter:  31  13:48:07  -16.372241     1.6e-02
iter:  32  13:48:08  -16.372254     3.6e-02
iter:  33  13:48:09  -16.372286     4.3e-03
iter:  34  13:48:09  -16.372329     1.8e-03
iter:  35  13:48:10  -16.372355     3.2e-03
iter:  36  13:48:11  -16.372398     4.7e-02
iter:  37  13:48:11  -16.372402     5.2e-04
iter:  38  13:48:12  -16.372397     4.1e-04

Unoccupied orbitals converged after 38 iterations

Converged after 563 iterations.

Dipole moment: (0.000033, 0.000014, 0.159999) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.680523)
   1 H  ( 0.000000,  0.000000,  0.003049)
   2 H  ( 0.000000,  0.000000,  0.003050)

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

Kinetic:         +4.551486
Potential:       -3.285219
External:        +0.000000
XC:              -6.227802
Entropy (-ST):   +0.000000
Local:           +0.271839
SIC:             +3.398486
--------------------------
Free energy:     -1.291210
Extrapolated:    -1.291210

Spin contamination: 0.029079 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -41.77065    1.00000    -43.80468    1.00000
    1    -28.43299    1.00000    -28.71103    1.00000
    2    -24.66528    1.00000    -25.57101    1.00000
    3    -13.41021    0.00000    -25.37024    1.00000
    4     -3.62955    0.00000     -2.79172    1.00000
    5     -1.69002    0.00000     -4.33973    0.00000
    6      0.03719    0.00000     -2.32735    0.00000
    7      0.45696    0.00000     -1.13563    0.00000
    8      0.47418    0.00000     -0.89436    0.00000
    9      0.70617    0.00000     -0.42746    0.00000
   10      0.72102    0.00000     -0.33690    0.00000
   11      0.72454    0.00000     -0.22146    0.00000
   12      0.85048    0.00000     -0.13120    0.00000
   13      0.85428    0.00000      0.04170    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    1    -33.72406    1.00000    3    -33.36759    1.00000
    0    -33.72405    1.00000    0    -33.36758    1.00000
    2    -27.42081    1.00000    1    -28.31106    1.00000
    3    -13.36673    0.00000    2    -28.31068    1.00000
    4     -2.91971    0.00000    8     -3.00566    0.00000
    5     -0.36517    0.00000    4     -2.89178    1.00000
   13     -0.32893    0.00000    5     -1.97718    0.00000
    8     -0.19373    0.00000    7     -1.44155    0.00000
   11     -0.00454    0.00000   13     -1.24964    0.00000
    6      0.59376    0.00000    6     -0.65831    0.00000
    9      0.62114    0.00000    9     -0.40911    0.00000
   10      0.64773    0.00000   10     -0.36216    0.00000
    7      0.68282    0.00000   11     -0.35724    0.00000
   12      0.72840    0.00000   12     -0.31154    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.327344 -12.633893  -0.306549    1.000  1.000
band:   1   12.327342 -12.633890  -0.306549    1.000  1.000
band:   2   12.603698 -13.087490  -0.483791    1.000  1.000
---------------------------------------------------------
Total       37.258384 -38.355273  -1.096889


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.164245 -12.566658  -0.402413    1.000  1.000
band:   1   12.999490 -13.574641  -0.575151    1.000  1.000
band:   2   12.999337 -13.574481  -0.575145    1.000  1.000
band:   3   12.164246 -12.566657  -0.402411    1.000  1.000
band:   4    2.080122  -2.426599  -0.346477    1.000  1.000
---------------------------------------------------------
Total       52.407439 -54.709036  -2.301597


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.073     0.073   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.742     0.005   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:                                0.062     0.062   0.0% |
 Hartree integrate/restrict:                 0.067     0.067   0.0% |
 Poisson:                                    0.318     0.023   0.0% |
  Communicate from 1D:                       0.049     0.049   0.0% |
  Communicate from 2D:                       0.040     0.040   0.0% |
  Communicate to 1D:                         0.056     0.056   0.0% |
  Communicate to 2D:                         0.043     0.043   0.0% |
  FFT 1D:                                    0.042     0.042   0.0% |
  FFT 2D:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 1.280     1.280   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                               22608.480     2.963   0.0% |
 Apply hamiltonian:                          0.084     0.084   0.0% |
 Direct Minimisation step:               22596.648    96.181   0.4% |
  Get Search Direction:                    480.297   480.297   2.1% ||
  Gradient unoccupied orbitals:              6.512     2.779   0.0% |
   Apply hamiltonian:                        2.326     2.326   0.0% |
   Orthonormalize:                           1.406     0.009   0.0% |
    calc_s_matrix:                           0.305     0.305   0.0% |
    inverse-cholesky:                        0.089     0.089   0.0% |
    projections:                             0.004     0.004   0.0% |
    rotate_psi_s:                            0.999     0.999   0.0% |
  Inner loop:                            21987.513   397.773   1.8% ||
   Density:                                  0.587     0.000   0.0% |
    Atomic density matrices:                 0.102     0.102   0.0% |
    Mix:                                     0.416     0.416   0.0% |
    Multipole moments:                       0.002     0.002   0.0% |
    Pseudo density:                          0.066     0.066   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 13486.689   104.859   0.5% |
    KS e/g grid calculations:              747.577    41.956   0.2% |
     Apply hamiltonian:                    705.621   705.621   3.1% ||
    SIC e/g grid calculations:           12539.595   101.108   0.4% |
     Get Pseudo Potential:               10032.781 10032.781  44.3% |-----------------|
     PAW:                                 2405.707  2405.707  10.6% |---|
    Unitary gradients:                      94.659    94.659   0.4% |
   Hamiltonian:                             10.264     0.018   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.358     0.358   0.0% |
    Hartree integrate/restrict:              0.347     0.347   0.0% |
    New Kinetic Energy:                      0.286     0.286   0.0% |
    Poisson:                                 1.579     0.069   0.0% |
     Communicate from 1D:                    0.238     0.238   0.0% |
     Communicate from 2D:                    0.257     0.257   0.0% |
     Communicate to 1D:                      0.247     0.247   0.0% |
     Communicate to 2D:                      0.249     0.249   0.0% |
     FFT 1D:                                 0.154     0.154   0.0% |
     FFT 2D:                                 0.366     0.366   0.0% |
    XC 3D grid:                              7.621     7.621   0.0% |
    vbar:                                    0.050     0.050   0.0% |
   Unitary matrix:                           2.400     2.400   0.0% |
   Update Kohn-Sham energy:               8089.799     0.247   0.0% |
    Density:                               390.849     0.131   0.0% |
     Atomic density matrices:               24.897    24.897   0.1% |
     Mix:                                  303.392   303.392   1.3% ||
     Multipole moments:                      0.929     0.929   0.0% |
     Pseudo density:                        61.500    61.391   0.3% |
      Symmetrize density:                    0.109     0.109   0.0% |
    Hamiltonian:                          7698.703    14.275   0.1% |
     Atomic:                                 1.259     1.237   0.0% |
      XC Correction:                         0.022     0.022   0.0% |
     Calculate atomic Hamiltonians:          1.509     1.509   0.0% |
     Communicate:                          273.695   273.695   1.2% |
     Hartree integrate/restrict:           272.109   272.109   1.2% |
     New Kinetic Energy:                   203.036   203.036   0.9% |
     Poisson:                             1247.536    59.069   0.3% |
      Communicate from 1D:                 198.799   198.799   0.9% |
      Communicate from 2D:                 192.306   192.306   0.8% |
      Communicate to 1D:                   173.136   173.136   0.8% |
      Communicate to 2D:                   191.563   191.563   0.8% |
      FFT 1D:                              133.658   133.658   0.6% |
      FFT 2D:                              299.005   299.005   1.3% ||
     XC 3D grid:                          5647.585  5647.585  25.0% |---------|
     vbar:                                  37.699    37.699   0.2% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           26.145     0.186   0.0% |
   calc_s_matrix:                            6.000     6.000   0.0% |
   inverse-cholesky:                         2.593     2.593   0.0% |
   projections:                              0.090     0.090   0.0% |
   rotate_psi_s:                            17.276    17.276   0.1% |
 Initial Localization:                       3.216     3.216   0.0% |
 Inner loop:                                 4.187     0.298   0.0% |
  Energy and gradients:                      2.760     0.021   0.0% |
   KS e/g grid calculations:                 0.089     0.007   0.0% |
    Apply hamiltonian:                       0.082     0.082   0.0% |
   SIC e/g grid calculations:                2.634     0.021   0.0% |
    Get Pseudo Potential:                    2.142     2.142   0.0% |
    PAW:                                     0.471     0.471   0.0% |
   Unitary gradients:                        0.016     0.016   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.128     0.000   0.0% |
   Density:                                  0.064     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:                              1.064     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:              0.038     0.038   0.0% |
    New Kinetic Energy:                      0.023     0.023   0.0% |
    Poisson:                                 0.175     0.011   0.0% |
     Communicate from 1D:                    0.028     0.028   0.0% |
     Communicate from 2D:                    0.027     0.027   0.0% |
     Communicate to 1D:                      0.026     0.026   0.0% |
     Communicate to 2D:                      0.027     0.027   0.0% |
     FFT 1D:                                 0.018     0.018   0.0% |
     FFT 2D:                                 0.040     0.040   0.0% |
    XC 3D grid:                              0.784     0.784   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.054     0.000   0.0% |
  Orthonormalize:                            0.054     0.000   0.0% |
   calc_s_matrix:                            0.012     0.012   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.033     0.033   0.0% |
 SIC e/g grid calculations:                  1.327     0.021   0.0% |
  Get Pseudo Potential:                      1.071     1.071   0.0% |
  PAW:                                       0.236     0.236   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      21.237    21.237   0.1% |
-------------------------------------------------------------------
Total:                                             22631.537 100.0%

Memory usage: 1.22 GiB
Date: Wed Aug 23 13:48:19 2023
