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

User:   aes38@compute-83
Date:   Wed Aug 23 07:29:24 2023
Arch:   x86_64
Pid:    598274
CWD:    /users/home/aes38/Rydberg/new/water/sicreal/firstext
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/firstext/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: 325.54 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: 325.54 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 07:55:28    -3.449033  +0.15  -4.61c   -0.0000
iter:   2 08:04:24    -3.552695  -0.72  -5.64c   +0.0000
iter:   3 08:12:16    -3.564574  -0.50  -4.57c   -0.0000
iter:   4 08:20:32    -3.566153  +0.30  -4.23c   -0.0000
iter:   5 08:26:23    -3.541638  +1.04  -5.24c   -0.0000
iter:   6 08:33:08    -3.575684  -1.12  -5.70c   -0.0000
iter:   7 08:35:20    -3.576189  -2.24  -5.18c   -0.0000
iter:   8 08:40:08    -3.576076c -0.87  -5.92c   -0.0000
iter:   9 08:46:10    -3.574718c -0.21  -4.39c   -0.0000
iter:  10 08:48:07    -3.576454c -1.72  -5.96c   -0.0000
iter:  11 08:49:49    -3.576519c -2.93  -5.80c   -0.0000
iter:  12 08:51:28    -3.576527c -2.69  -5.67c   -0.0000
iter:  13 08:56:00    -3.576526c -2.50  -5.42c   -0.0000
iter:  14 08:56:44    -3.576528c -2.54  -4.30c   -0.0000
iter:  15 08:57:29    -3.576536c -4.27  -4.69c   -0.0000
iter:  16 08:58:11    -3.576537c -4.86  -5.16c   -0.0000
iter:  17 08:58:56    -3.576537c -4.22  -4.98c   -0.0000
iter:  18 08:59:40    -3.576536c -3.59  -5.07c   -0.0000
iter:  19 09:00:24    -3.576537c -5.27  -5.52c   -0.0000
iter:  20 09:01:09    -3.576537c -6.47  -5.96c   -0.0000
iter:  21 09:01:53    -3.576537c -5.49  -5.76c   -0.0000
iter:  22 09:02:36    -3.576537c -5.39  -5.72c   -0.0000
iter:  23 09:03:20    -3.576537c -5.00  -5.63c   -0.0000
iter:  24 09:04:04    -3.576537c -6.07  -6.23c   -0.0000
iter:  25 09:04:49    -3.576537c -5.39  -5.82c   -0.0000
iter:  26 09:07:54    -3.576537c -4.53  -5.78c   -0.0000
iter:  27 09:08:39    -3.576537c -5.15  -5.54c   -0.0000
iter:  28 09:11:43    -3.576537c -4.88  -5.93c   -0.0000
iter:  29 09:12:28    -3.576537c -6.04  -5.41c   -0.0000
iter:  30 09:15:34    -3.576537c -4.76  -5.49c   -0.0000
iter:  31 09:18:45    -3.576537c -4.57  -5.68c   -0.0000
iter:  32 09:21:47    -3.576537c -4.35  -5.47c   -0.0000
iter:  33 09:22:32    -3.576537c -6.13  -5.46c   -0.0000
iter:  34 09:25:37    -3.576537c -5.05  -5.77c   -0.0000
iter:  35 09:26:20    -3.576537c -5.52  -5.43c   -0.0000
iter:  36 09:29:26    -3.576537c -4.28  -5.27c   -0.0000
iter:  37 09:32:47    -3.576537c -5.05  -5.43c   -0.0000
iter:  38 09:33:31    -3.576537c -4.46  -5.41c   -0.0000
iter:  39 09:34:13    -3.576537c -5.94  -5.83c   -0.0000
iter:  40 09:37:17    -3.576537c -4.67  -5.35c   -0.0000
iter:  41 09:38:01    -3.576537c -5.66  -5.45c   -0.0000
iter:  42 09:41:40    -3.576537c -4.52  -5.85c   -0.0000
iter:  43 09:44:43    -3.576537c -5.73  -4.83c   -0.0000
iter:  44 09:47:51    -3.576537c -5.45  -5.18c   -0.0000
iter:  45 09:48:35    -3.576537c -5.64  -5.34c   -0.0000
iter:  46 09:52:12    -3.576537c -4.94  -6.04c   -0.0000
iter:  47 09:55:52    -3.576537c -4.90  -5.87c   -0.0000
iter:  48 09:56:35    -3.576535c -3.31  -5.09c   -0.0000
iter:  49 09:57:19    -3.576537c -5.29  -5.34c   -0.0000
iter:  50 10:00:25    -3.576537c -5.94  -5.19c   -0.0000
iter:  51 10:01:09    -3.576537c -6.81  -5.93c   -0.0000
iter:  52 10:01:52    -3.576537c -5.63  -5.60c   -0.0000
iter:  53 10:04:42    -3.576537c -5.11  -6.21c   -0.0000
iter:  54 10:05:25    -3.576537c -6.31  -5.43c   -0.0000
iter:  55 10:08:31    -3.576537c -5.55  -4.71c   -0.0000
iter:  56 10:11:32    -3.576537c -5.50  -4.15c   +0.0000
iter:  57 10:12:15    -3.576537c -4.45  -5.29c   +0.0000
iter:  58 10:15:18    -3.576537c -6.07  -3.40    +0.0000
iter:  59 10:16:01    -3.576537c -4.54  -5.52c   -0.0000
iter:  60 10:16:45    -3.576537c -5.20  -5.80c   +0.0000
iter:  61 10:19:52    -3.576537c -5.18  -4.91c   +0.0000
iter:  62 10:20:35    -3.576537c -5.70  -5.43c   +0.0000
iter:  63 10:24:13    -3.576537c -4.91  -6.17c   +0.0000
iter:  64 10:26:45    -3.576537c -5.22  -5.00c   +0.0000
iter:  65 10:27:29    -3.576537c -5.22  -5.65c   +0.0000
iter:  66 10:28:13    -3.576537c -6.96  -6.11c   +0.0000
iter:  67 10:28:57    -3.576537c -6.30  -5.98c   -0.0000
iter:  68 10:29:41    -3.576537c -5.82  -5.71c   +0.0000
iter:  69 10:33:24    -3.576536c -4.10  -6.15c   -0.0000
iter:  70 10:37:08    -3.576537c -4.20  -5.57c   -0.0000
iter:  71 10:37:53    -3.576537c -6.52  -5.37c   -0.0000
iter:  72 10:41:36    -3.576537c -5.21  -5.77c   -0.0000
iter:  73 10:42:20    -3.576537c -6.35  -5.91c   -0.0000
iter:  74 10:46:19    -3.576537c -5.35  -5.40c   -0.0000
iter:  75 10:47:03    -3.576537c -6.58  -5.75c   -0.0000
iter:  76 10:51:34    -3.576534c -3.00  -4.28c   -0.0000
iter:  77 10:55:28    -3.576537c -5.76  -5.06c   -0.0000
iter:  78 10:56:12    -3.576537c -5.16  -5.44c   -0.0000
iter:  79 11:02:20    -3.576532c -2.85  -5.08c   -0.0000
iter:  80 11:08:29    -3.576537c -4.29  -3.94    -0.0000
iter:  81 11:13:31    -3.576536c -3.80  -5.32c   -0.0000
iter:  82 11:17:09    -3.576537c -5.20  -5.73c   -0.0000
iter:  83 11:21:59    -3.576536c -3.77  -4.99c   -0.0000
iter:  84 11:22:45    -3.576537c -4.07  -5.60c   -0.0000
iter:  85 11:23:29    -3.576537c -6.85  -5.59c   -0.0000
iter:  86 11:26:52    -3.576537c -4.65  -5.62c   -0.0000
iter:  87 11:29:57    -3.576537c -6.19  -5.17c   -0.0000
iter:  88 11:30:41    -3.576537c -5.85  -5.75c   -0.0000
iter:  89 11:34:22    -3.576537c -4.10  -5.39c   -0.0000
iter:  90 11:38:03    -3.576537c -4.31  -5.26c   -0.0000
iter:  91 11:38:47    -3.576537c -5.45  -5.51c   -0.0000
iter:  92 11:41:53    -3.576537c -5.34  -5.20c   -0.0000
iter:  93 11:48:04    -3.576526c -2.41  -4.97c   -0.0000
iter:  94 11:54:12    -3.576536c -3.73  -4.67c   -0.0000
iter:  95 12:00:06    -3.576535c -3.23  -3.96    -0.0000
iter:  96 12:04:01    -3.576537c -5.44  -5.69c   -0.0000
iter:  97 12:07:41    -3.576536c -3.50  -5.09c   -0.0000
iter:  98 12:11:08    -3.576536c -3.71  -5.57c   -0.0000
iter:  99 12:11:51    -3.576537c -5.16  -5.57c   -0.0000
iter: 100 12:12:36    -3.576537c -5.34  -5.54c   -0.0000
iter: 101 12:15:40    -3.576536c -3.81  -5.35c   -0.0000
iter: 102 12:19:20    -3.576534c -3.06  -5.96c   -0.0000
iter: 103 12:23:00    -3.576536c -3.40  -5.96c   -0.0000
iter: 104 12:26:37    -3.576536c -3.60  -5.82c   -0.0000
iter: 105 12:30:21    -3.576537c -4.51  -5.52c   -0.0000
iter: 106 12:31:04    -3.576537c -5.48  -5.61c   -0.0000
iter: 107 12:34:45    -3.576537c -4.25  -5.57c   -0.0000
iter: 108 12:38:28    -3.576537c -6.36  -5.71c   -0.0000
iter: 109 12:39:12    -3.576537c -6.46  -5.80c   -0.0000
iter: 110 12:44:16    -3.576536c -4.61  -5.61c   -0.0000
iter: 111 12:48:00    -3.576537c -4.90  -5.08c   -0.0000
iter: 112 12:51:43    -3.576537c -4.31  -5.29c   -0.0000
iter: 113 12:52:26    -3.576537c -4.96  -5.73c   -0.0000
iter: 114 12:53:08    -3.576537c -6.56  -5.93c   -0.0000
iter: 115 12:53:51    -3.576537c -4.79  -5.41c   -0.0000
iter: 116 12:54:34    -3.576537c -4.60  -5.37c   -0.0000
iter: 117 12:55:17    -3.576537c -4.31  -5.76c   -0.0000
iter: 118 12:59:32    -3.576526c -2.38  -4.95c   -0.0000
iter: 119 13:03:45    -3.576537c -6.70  -5.11c   -0.0000
iter: 120 13:07:24    -3.576537c -5.29  -5.26c   -0.0000
iter: 121 13:11:04    -3.576537c -5.92  -5.56c   -0.0000
iter: 122 13:13:32    -3.576537c -4.59  -4.58c   -0.0000
iter: 123 13:14:15    -3.576537c -5.81  -5.52c   -0.0000
iter: 124 13:17:53    -3.576535c -3.31  -5.36c   -0.0000
iter: 125 13:21:23    -3.576537c -5.02  -5.68c   -0.0000
iter: 126 13:24:27    -3.576537c -4.95  -5.06c   -0.0000
iter: 127 13:25:09    -3.576537c -6.61  -6.08c   -0.0000
iter: 128 13:27:36    -3.576537c -5.20  -5.44c   -0.0000
iter: 129 13:28:19    -3.576537c -5.79  -5.35c   -0.0000
iter: 130 13:34:11    -3.576491c -1.90  -6.46c   -0.0000
iter: 131 13:39:19    -3.576537c -4.96  -5.96c   -0.0000
iter: 132 13:42:40    -3.576537c -4.89  -5.15c   -0.0000
iter: 133 13:45:45    -3.576537c -5.15  -5.27c   -0.0000
iter: 134 13:46:27    -3.576537c -5.10  -5.47c   -0.0000
iter: 135 13:50:20    -3.576536c -3.90  -6.46c   -0.0000
iter: 136 13:54:00    -3.576536c -3.52  -5.85c   -0.0000
iter: 137 13:56:43    -3.576537c -6.17  -5.61c   -0.0000
iter: 138 13:57:25    -3.576537c -6.08  -6.16c   -0.0000
iter: 139 13:58:08    -3.576537c -6.03  -5.46c   -0.0000
iter: 140 14:00:36    -3.576537c -4.95  -4.99c   -0.0000
iter: 141 14:01:19    -3.576537c -4.66  -5.42c   -0.0000
iter: 142 14:04:22    -3.576537c -5.43  -4.58c   -0.0000
iter: 143 14:08:01    -3.576537c -4.65  -5.62c   -0.0000
iter: 144 14:11:04    -3.576537c -6.04  -4.26c   -0.0000
iter: 145 14:11:46    -3.576537c -4.88  -5.53c   -0.0000
iter: 146 14:15:03    -3.576537c -4.56  -5.78c   -0.0000
iter: 147 14:15:45    -3.576536c -3.75  -5.19c   -0.0000
iter: 148 14:16:29    -3.576537c -5.77  -5.18c   -0.0000
iter: 149 14:20:05    -3.576537c -5.43  -6.84c   -0.0000
iter: 150 14:24:17    -3.576537c -6.04  -4.78c   -0.0000
iter: 151 14:24:59    -3.576537c -5.82  -5.30c   -0.0000
iter: 152 14:28:36    -3.576537c -4.73  -5.23c   -0.0000
iter: 153 14:32:14    -3.576537c -4.61  -5.80c   -0.0000
iter: 154 14:32:59    -3.576537c -5.74  -5.33c   -0.0000
iter: 155 14:33:42    -3.576537c -5.68  -5.83c   -0.0000
iter: 156 14:36:27    -3.576537c -4.34  -5.51c   -0.0000
iter: 157 14:40:22    -3.576537c -5.28  -5.97c   -0.0000
iter: 158 14:41:06    -3.576536c -3.87  -5.26c   -0.0000
iter: 159 14:43:32    -3.576537c -6.92  -5.25c   -0.0000
iter: 160 14:44:16    -3.576537c -6.67  -5.75c   -0.0000
iter: 161 14:46:45    -3.576537c -5.54  -4.93c   -0.0000
iter: 162 14:47:30    -3.576537c -5.66  -5.24c   -0.0000
iter: 163 14:51:08    -3.576537c -4.84  -5.70c   -0.0000
iter: 164 14:54:46    -3.576537c -4.88  -5.34c   -0.0000
iter: 165 14:55:30    -3.576536c -3.59  -5.22c   -0.0000
iter: 166 14:56:13    -3.576537c -5.55  -5.91c   -0.0000
iter: 167 14:59:16    -3.576537c -6.63  -3.72    -0.0000
iter: 168 15:00:00    -3.576537c -6.64  -6.20c   -0.0000
iter: 169 15:00:42    -3.576537c -6.26  -5.82c   -0.0000
iter: 170 15:03:45    -3.576537c -5.55  -4.61c   -0.0000
iter: 171 15:24:50    -3.576537c -6.47  -4.39c   -0.0000
iter: 172 15:25:33    -3.576537c -5.83  -5.36c   -0.0000
iter: 173 15:29:12    -3.576537c -5.98  -5.35c   -0.0000
iter: 174 15:29:55    -3.576537c -6.85  -5.40c   -0.0000
iter: 175 15:33:30    -3.576537c -4.75  -6.00c   -0.0000
iter: 176 15:37:09    -3.576537c -4.60  -5.93c   -0.0000
iter: 177 15:40:31    -3.576536c -4.00  -5.01c   -0.0000
iter: 178 15:44:09    -3.576537c -6.22  -5.62c   -0.0000
iter: 179 15:44:52    -3.576537c -6.03  -5.31c   -0.0000
iter: 180 15:48:10    -3.576537c -4.96  -5.10c   -0.0000
iter: 181 15:51:11    -3.576537c -6.16  -4.79c   -0.0000
iter: 182 15:54:23    -3.576536c -3.53  -6.42c   -0.0000
iter: 183 15:57:10    -3.576537c -4.18  -5.56c   -0.0000
iter: 184 15:59:44    -3.576537c -5.30  -5.44c   -0.0000
iter: 185 16:01:55    -3.576537c -4.73  -5.25c   -0.0000
iter: 186 16:02:26    -3.576537c -6.02  -5.71c   -0.0000
iter: 187 16:04:12    -3.576537c -4.52  -5.45c   -0.0000
iter: 188 16:06:49    -3.576537c -4.14  -6.21c   -0.0000
iter: 189 16:07:21    -3.576536c -3.81  -5.26c   -0.0000
iter: 190 16:09:32    -3.576537c -5.82  -5.00c   -0.0000
iter: 191 16:13:51    -3.576487c -1.74  -4.40c   -0.0000
iter: 192 16:18:21    -3.576536c -3.52  -4.83c   -0.0000
iter: 193 16:20:55    -3.576537c -6.48  -5.34c   -0.0000
iter: 194 16:23:27    -3.576537c -5.44  -5.82c   -0.0000
iter: 195 16:23:58    -3.576537c -6.65  -5.56c   -0.0000
iter: 196 16:24:28    -3.576537c -4.74  -5.14c   -0.0000
iter: 197 16:24:59    -3.576537c -5.88  -5.37c   -0.0000
iter: 198 16:25:30    -3.576537c -7.13  -6.16c   -0.0000
iter: 199 16:26:00    -3.576537c -5.50  -5.87c   -0.0000
iter: 200 16:28:12    -3.576537c -4.37  -4.92c   -0.0000
iter: 201 16:28:43    -3.576537c -4.89  -5.80c   -0.0000
iter: 202 16:29:14    -3.576537c -5.09  -5.31c   -0.0000
iter: 203 16:31:27    -3.576537c -4.38  -4.95c   -0.0000
iter: 204 16:31:57    -3.576537c -5.55  -5.30c   -0.0000
iter: 205 16:34:36    -3.576535c -3.17  -5.46c   -0.0000
iter: 206 16:37:13    -3.576537c -5.51  -5.70c   -0.0000
iter: 207 16:37:44    -3.576537c -7.56c -5.44c   -0.0000

Occupied states converged after 1566 KS and 1849 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:37:49  -13.489409     1.3e-01
iter:   2  16:37:55  -13.494582     4.5e-02
iter:   3  16:38:02  -13.496536     1.8e-01
iter:   4  16:38:10  -13.496434     1.1e+00
iter:   5  16:38:18  -13.488734     1.9e+01
iter:   6  16:38:25  -13.495913     3.8e-01
iter:   7  16:38:32  -13.496289     2.3e-02
iter:   8  16:38:40  -13.496320     7.0e-01
iter:   9  16:38:47  -13.496535     5.0e-01
iter:  10  16:38:54  -13.495937     2.3e+00
iter:  11  16:39:02  -13.496431     1.1e+00
iter:  12  16:39:09  -13.496897     6.4e-02
iter:  13  16:39:15  -13.496925     5.3e-02
iter:  14  16:39:22  -13.496897     1.1e-01
iter:  15  16:39:29  -13.496814     2.2e-01
iter:  16  16:39:36  -13.496902     2.8e-02
iter:  17  16:39:44  -13.496912     2.1e-02
iter:  18  16:39:51  -13.496895     1.6e-02
iter:  19  16:39:59  -13.495852     2.7e+00
iter:  20  16:40:06  -13.496814     5.4e-02
iter:  21  16:40:14  -13.496841     3.6e-03
iter:  22  16:40:21  -13.496819     5.4e-02
iter:  23  16:40:28  -13.496774     1.7e-01
iter:  24  16:40:35  -13.496809     5.6e-02
iter:  25  16:40:43  -13.496827     4.0e-03
iter:  26  16:40:50  -13.496823     5.0e-03
iter:  27  16:40:57  -13.496294     1.4e+00
iter:  28  16:41:04  -13.496792     6.1e-02
iter:  29  16:41:11  -13.496817     4.7e-03
iter:  30  16:41:18  -13.496804     4.9e-02
iter:  31  16:41:26  -13.496788     1.0e-01
iter:  32  16:41:33  -13.496775     1.2e-01
iter:  33  16:41:41  -13.496798     5.2e-02
iter:  34  16:41:49  -13.496798     5.5e-02
iter:  35  16:41:56  -13.496794     5.8e-02
iter:  36  16:42:03  -13.495070     4.9e+00
iter:  37  16:42:11  -13.496790     2.8e-02
iter:  38  16:42:18  -13.496800     3.4e-03
iter:  39  16:42:25  -13.496762     9.4e-02
iter:  40  16:42:33  -13.496768     3.8e-02
iter:  41  16:42:40  -13.496705     1.0e-01
iter:  42  16:42:47  -13.496733     4.2e-03
iter:  43  16:42:55  -13.496725     3.5e-02
iter:  44  16:43:02  -13.496689     1.1e-01
iter:  45  16:43:09  -13.496688     6.1e-02
iter:  46  16:43:16  -13.496696     2.6e-02
iter:  47  16:43:24  -13.496490     5.2e-01
iter:  48  16:43:31  -13.496514     4.0e-01
iter:  49  16:43:39  -13.496650     6.3e-02
iter:  50  16:43:46  -13.496666     3.3e-02
iter:  51  16:43:54  -13.496632     9.7e-02
iter:  52  16:44:02  -13.496587     1.3e-01
iter:  53  16:44:09  -13.496559     9.6e-02
iter:  54  16:44:16  -13.496027     1.2e+00
iter:  55  16:44:24  -13.496330     8.2e-02
iter:  56  16:44:31  -13.496320     1.0e-01
iter:  57  16:44:39  -13.494685     3.8e+00
iter:  58  16:44:46  -13.495988     7.8e-02
iter:  59  16:44:53  -13.495809     3.0e-01
iter:  60  16:45:01  -13.491898     8.2e+00
iter:  61  16:45:08  -13.487342     1.7e+01
iter:  62  16:45:16  -13.483784     2.2e+01
iter:  63  16:45:23  -13.487113     8.9e+00
iter:  64  16:45:31  -13.491748     3.0e-01
iter:  65  16:45:38  -13.492284     5.8e-01
iter:  66  16:45:45  -13.490398     4.5e+00
iter:  67  16:45:53  -13.490781     2.7e-01
iter:  68  16:46:01  -13.489169     2.0e+00
iter:  69  16:46:09  -13.470781     4.4e+01
iter:  70  16:46:16  -13.487286     8.0e-01
iter:  71  16:46:23  -13.486987     4.6e+00
iter:  72  16:46:30  -13.485705     5.3e+00
iter:  73  16:46:37  -13.414092     1.8e+02
iter:  74  16:46:45  -13.475550     1.2e+01
iter:  75  16:46:52  -13.481726     1.7e-01
iter:  76  16:47:00  -13.481411     1.5e-01
iter:  77  16:47:07  -13.452599     7.2e+01
iter:  78  16:47:15  -13.477496     3.1e+00
iter:  79  16:47:22  -13.479181     7.8e-01
iter:  80  16:47:30  -13.479709     1.2e-01
iter:  81  16:47:37  -13.478996     1.0e+00
iter:  82  16:47:45  -13.477177     3.8e+00
iter:  83  16:47:52  -13.477638     1.1e+00
iter:  84  16:47:59  -13.476903     2.0e-01
iter:  85  16:48:07  -13.470086     1.6e+01
iter:  86  16:48:14  -13.475733     4.5e-01
iter:  87  16:48:22  -13.475796     4.5e-01
iter:  88  16:48:29  -13.475386     1.3e+00
iter:  89  16:48:37  -13.470916     1.3e+01
iter:  90  16:48:44  -13.475093     5.5e-01
iter:  91  16:48:51  -13.475301     3.5e-02
iter:  92  16:48:59  -13.475225     2.8e-01
iter:  93  16:49:06  -13.475169     6.3e-01
iter:  94  16:49:14  -13.470692     1.2e+01
iter:  95  16:49:21  -13.474273     7.1e-01
iter:  96  16:49:29  -13.474323     4.2e-01
iter:  97  16:49:37  -13.470229     7.5e+00
iter:  98  16:49:44  -13.470895     4.9e+00
iter:  99  16:49:51  -13.472369     1.6e+00
iter: 100  16:49:59  -13.472759     1.4e-01
iter: 101  16:50:06  -13.471680     1.7e+00
iter: 102  16:50:13  -13.468660     4.7e+00
iter: 103  16:50:20  -13.466324     3.6e+00
iter: 104  16:50:28  -13.456625     1.7e+01
iter: 105  16:50:35  -13.429782     8.2e+01
iter: 106  16:50:43  -13.462712     1.3e+00
iter: 107  16:50:50  -13.464679     2.9e-01
iter: 108  16:50:57  -13.465214     1.3e+00
iter: 109  16:51:04  -13.441332     6.2e+01
iter: 110  16:51:11  -13.461177     4.1e+00
iter: 111  16:51:19  -13.462514     6.5e-02
iter: 112  16:51:26  -13.461535     1.7e-01
iter: 113  16:51:34  -13.458554     9.1e-02
iter: 114  16:51:41  -13.439995     3.9e+01
iter: 115  16:51:49  -13.454278     7.9e-01
iter: 116  16:51:56  -13.455346     2.9e-02
iter: 117  16:52:03  -13.455261     5.5e-01
iter: 118  16:52:11  -13.455170     1.3e+00
iter: 119  16:52:17  -13.445133     3.1e+01
iter: 120  16:52:25  -13.455578     2.7e-01
iter: 121  16:52:32  -13.455662     1.8e-02
iter: 122  16:52:40  -13.455442     2.6e-01
iter: 123  16:52:47  -13.455181     6.6e-01
iter: 124  16:52:54  -13.455238     7.2e-02
iter: 125  16:53:01  -13.455166     2.2e-02
iter: 126  16:53:08  -13.454507     1.4e+00
iter: 127  16:53:16  -13.454677     6.2e-01
iter: 128  16:53:23  -13.454945     9.5e-02
iter: 129  16:53:30  -13.455018     1.5e-01
iter: 130  16:53:38  -13.454963     1.8e-01
iter: 131  16:53:44  -13.454266     1.2e+00
iter: 132  16:53:51  -13.454549     1.7e-01
iter: 133  16:53:59  -13.454485     2.0e-01
iter: 134  16:54:06  -13.453852     1.8e+00
iter: 135  16:54:13  -13.454506     4.8e-02
iter: 136  16:54:20  -13.454542     3.4e-02
iter: 137  16:54:28  -13.454504     1.3e-01
iter: 138  16:54:35  -13.453980     1.5e+00
iter: 139  16:54:42  -13.454439     1.0e-01
iter: 140  16:54:49  -13.454451     1.8e-02
iter: 141  16:54:56  -13.454336     2.2e-01
iter: 142  16:55:03  -13.454313     1.4e-01
iter: 143  16:55:11  -13.452460     5.1e+00
iter: 144  16:55:18  -13.454211     2.1e-02
iter: 145  16:55:26  -13.454192     1.5e-01
iter: 146  16:55:33  -13.454055     4.3e-01
iter: 147  16:55:40  -13.452986     3.0e+00
iter: 148  16:55:48  -13.454039     1.0e-01
iter: 149  16:55:55  -13.454070     3.3e-03
iter: 150  16:56:02  -13.453969     1.6e-01
iter: 151  16:56:09  -13.453896     2.4e-01
iter: 152  16:56:17  -13.453144     2.2e+00
iter: 153  16:56:24  -13.453838     5.9e-02
iter: 154  16:56:31  -13.453858     9.4e-03
iter: 155  16:56:39  -13.453822     6.3e-02
iter: 156  16:56:46  -13.453716     2.9e-01
iter: 157  16:56:53  -13.453707     1.2e-01
iter: 158  16:57:01  -13.453702     4.2e-02
iter: 159  16:57:07  -13.453615     1.4e-01
iter: 160  16:57:14  -13.453339     4.5e-01
iter: 161  16:57:22  -13.451777     3.6e+00
iter: 162  16:57:29  -13.453189     1.0e-01
iter: 163  16:57:36  -13.453223     2.8e-02
iter: 164  16:57:43  -13.453008     3.0e-01
iter: 165  16:57:51  -13.452606     8.6e-01
iter: 166  16:57:58  -13.451898     1.3e+00
iter: 167  16:58:06  -13.452168     3.4e-02
iter: 168  16:58:13  -13.451757     6.4e-01
iter: 169  16:58:20  -13.451409     7.2e-01
iter: 170  16:58:28  -13.447448     1.1e+01
iter: 171  16:58:35  -13.450821     2.3e-01
iter: 172  16:58:42  -13.450885     2.0e-02
iter: 173  16:58:49  -13.450384     6.5e-01
iter: 174  16:58:56  -13.449764     9.4e-01
iter: 175  16:59:03  -13.445943     6.1e+00
iter: 176  16:59:10  -13.446076     9.1e-01
iter: 177  16:59:18  -13.441766     6.2e+00
iter: 178  16:59:25  -13.438642     3.8e+00
iter: 179  16:59:32  -13.435318     1.9e+00
iter: 180  16:59:39  -13.437826     1.0e-01
iter: 181  16:59:47  -13.437885     9.5e-01
iter: 182  16:59:54  -13.429786     2.2e+01
iter: 183  17:00:01  -13.434573     2.7e+00
iter: 184  17:00:09  -13.431295     1.2e+00
iter: 185  17:00:17  -13.430088     1.7e+00
iter: 186  17:00:25  -13.423810     1.5e+01
iter: 187  17:00:32  -13.429064     2.4e+00
iter: 188  17:00:39  -13.430281     3.6e-01
iter: 189  17:00:47  -13.431496     2.7e-01
iter: 190  17:00:54  -13.429285     7.9e+00
iter: 191  17:01:01  -13.429501     5.9e+00
iter: 192  17:01:08  -13.423986     1.1e+01
iter: 193  17:01:16  -13.423422     4.0e+00
iter: 194  17:01:23  -13.424477     8.8e-01
iter: 195  17:01:29  -13.422838     7.6e-01
iter: 196  17:01:37  -13.420087     6.3e+00
iter: 197  17:01:44  -13.421685     6.2e-01
iter: 198  17:01:51  -13.421428     2.5e-01
iter: 199  17:01:58  -13.420340     2.7e+00
iter: 200  17:02:06  -13.417909     4.3e+00
iter: 201  17:02:13  -13.415124     1.0e+01
iter: 202  17:02:20  -13.418164     1.7e+00
iter: 203  17:02:28  -13.418608     4.9e-02
iter: 204  17:02:36  -13.416702     4.7e+00
iter: 205  17:02:43  -13.415305     5.6e+00
iter: 206  17:02:50  -13.412948     7.5e+00
iter: 207  17:02:57  -13.415035     1.3e+00
iter: 208  17:03:04  -13.415385     1.1e-01
iter: 209  17:03:11  -13.414564     5.6e-01
iter: 210  17:03:19  -13.413892     6.3e-01
iter: 211  17:03:26  -13.395400     5.0e+01
iter: 212  17:03:33  -13.412659     4.6e-02
iter: 213  17:03:40  -13.412752     1.1e-01
iter: 214  17:03:47  -13.411904     1.8e+00
iter: 215  17:03:55  -13.411116     2.2e+00
iter: 216  17:04:02  -13.411539     1.1e-01
iter: 217  17:04:10  -13.411283     1.7e-02
iter: 218  17:04:17  -13.410600     2.7e-01
iter: 219  17:04:24  -13.409208     2.4e+00
iter: 220  17:04:32  -13.409101     1.7e-01
iter: 221  17:04:39  -13.408919     2.6e-02
iter: 222  17:04:46  -13.408338     7.5e-01
iter: 223  17:04:54  -13.408295     1.2e+00
iter: 224  17:05:01  -13.408659     3.5e-01
iter: 225  17:05:08  -13.408892     2.2e-02
iter: 226  17:05:16  -13.408966     6.5e-02
iter: 227  17:05:23  -13.408782     1.0e+00
iter: 228  17:05:29  -13.409102     1.5e-01
iter: 229  17:05:37  -13.409148     1.2e-02
iter: 230  17:05:44  -13.409141     6.6e-02
iter: 231  17:05:51  -13.408845     1.1e+00
iter: 232  17:05:59  -13.409074     5.2e-01
iter: 233  17:06:07  -13.409277     2.5e-02
iter: 234  17:06:14  -13.409271     2.4e-01
iter: 235  17:06:20  -13.409362     4.7e-01
iter: 236  17:06:28  -13.408358     4.0e+00
iter: 237  17:06:36  -13.409805     6.6e-02
iter: 238  17:06:43  -13.409856     3.1e-02
iter: 239  17:06:50  -13.409712     7.1e-01
iter: 240  17:06:57  -13.407492     7.8e+00
iter: 241  17:07:04  -13.409999     3.2e-01
iter: 242  17:07:12  -13.410088     1.8e-01
iter: 243  17:07:19  -13.410008     5.2e-01
iter: 244  17:07:26  -13.409934     8.3e-01
iter: 245  17:07:34  -13.409731     1.6e+00
iter: 246  17:07:41  -13.410247     4.3e-02
iter: 247  17:07:48  -13.410189     2.5e-01
iter: 248  17:07:55  -13.409995     9.6e-01
iter: 249  17:08:02  -13.409070     3.9e+00
iter: 250  17:08:09  -13.410349     6.8e-02
iter: 251  17:08:16  -13.410390     1.4e-03
iter: 252  17:08:24  -13.410405     1.6e-01
iter: 253  17:08:31  -13.410500     5.9e-02
iter: 254  17:08:38  -13.409134     4.6e+00
iter: 255  17:08:46  -13.410611     1.2e-02
iter: 256  17:08:54  -13.410599     3.3e-02
iter: 257  17:09:01  -13.410553     1.8e-01
iter: 258  17:09:08  -13.410518     2.5e-01
iter: 259  17:09:16  -13.410582     1.5e-02
iter: 260  17:09:22  -13.410583     8.5e-03
iter: 261  17:09:30  -13.410569     2.7e-02
iter: 262  17:09:37  -13.410430     4.3e-01
iter: 263  17:09:44  -13.410551     6.0e-02
iter: 264  17:09:51  -13.410570     1.3e-02
iter: 265  17:09:58  -13.410569     3.1e-02
iter: 266  17:10:05  -13.410579     2.3e-02
iter: 267  17:10:12  -13.410604     1.1e-03
iter: 268  17:10:20  -13.410585     1.1e-01
iter: 269  17:10:27  -13.410624     4.4e-03
iter: 270  17:10:34  -13.410627     8.1e-03
iter: 271  17:10:41  -13.410631     2.0e-02
iter: 272  17:10:48  -13.410638     1.8e-02
iter: 273  17:10:55  -13.410632     5.5e-02
iter: 274  17:11:02  -13.410646     1.8e-03
iter: 275  17:11:10  -13.410639     9.0e-03
iter: 276  17:11:17  -13.410628     1.2e-02
iter: 277  17:11:24  -13.410602     4.2e-02
iter: 278  17:11:32  -13.410614     1.7e-03
iter: 279  17:11:39  -13.410613     1.4e-03
iter: 280  17:11:46  -13.410611     6.5e-03
iter: 281  17:11:54  -13.410583     8.6e-02
iter: 282  17:12:01  -13.410614     1.7e-03
iter: 283  17:12:09  -13.410616     1.2e-04

Unoccupied orbitals converged after 283 iterations

Converged after 207 iterations.

Dipole moment: (-0.000017, -0.000003, 0.440395) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.593939)
   1 H  ( 0.000000,  0.000000,  0.011926)
   2 H  ( 0.000000,  0.000000,  0.011926)

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

Kinetic:         +9.506589
Potential:       -8.766508
External:        +0.000000
XC:              -7.957445
Entropy (-ST):   +0.000000
Local:           +0.250477
SIC:             +3.390351
--------------------------
Free energy:     -3.576537
Extrapolated:    -3.576537

Spin contamination: 0.932367 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.44025    1.00000    -41.07216    1.00000
    1    -26.14513    1.00000    -26.09914    1.00000
    2    -22.45325    1.00000    -23.06316    1.00000
    3     -4.96969    1.00000    -22.91748    1.00000
    4    -11.40439    0.00000     -2.10984    0.00000
    5     -1.35873    0.00000     -0.15263    0.00000
    6     -0.54780    0.00000      0.22715    0.00000
    7     -0.54024    0.00000      0.31792    0.00000
    8     -0.12625    0.00000      0.50991    0.00000
    9      0.11578    0.00000      0.57953    0.00000
   10      0.32030    0.00000      0.77076    0.00000
   11      0.33458    0.00000      0.78174    0.00000
   12      0.39768    0.00000      0.80473    0.00000
   13      0.41045    0.00000      0.87779    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
    3    -31.20754    1.00000    2    -30.61014    1.00000
    1    -31.20753    1.00000    1    -30.61012    1.00000
    2    -25.28786    1.00000    0    -25.96602    1.00000
    4    -11.39952    0.00000    3    -25.96566    1.00000
    0     -5.30538    1.00000    4     -2.01109    0.00000
    7     -0.46139    0.00000   11      0.23263    0.00000
    6     -0.45867    0.00000    5      0.33224    0.00000
    5     -0.39696    0.00000    6      0.33227    0.00000
   10     -0.25718    0.00000    7      0.41117    0.00000
    8     -0.11828    0.00000    8      0.50254    0.00000
   11     -0.11540    0.00000    9      0.64213    0.00000
   13      0.24069    0.00000   13      0.65325    0.00000
    9      0.24283    0.00000   12      0.74123    0.00000
   12      0.32530    0.00000   10      0.77067    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    3.228178  -3.528148  -0.299970    1.000  1.000
band:   1   12.459333 -12.791409  -0.332077    1.000  1.000
band:   2   12.460029 -12.932509  -0.472481    1.000  1.000
band:   3   12.459351 -12.791428  -0.332077    1.000  1.000
---------------------------------------------------------
Total       40.606890 -42.043494  -1.436604


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.767735 -13.343094  -0.575358    1.000  1.000
band:   1   12.114532 -12.516040  -0.401508    1.000  1.000
band:   2   12.114537 -12.516044  -0.401507    1.000  1.000
band:   3   12.767676 -13.343049  -0.575373    1.000  1.000
---------------------------------------------------------
Total       49.764480 -51.718227  -1.953747


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.357     0.357   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.518     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:                                0.135     0.135   0.0% |
 Hartree integrate/restrict:                 0.147     0.147   0.0% |
 Poisson:                                    0.648     0.066   0.0% |
  Communicate from 1D:                       0.166     0.166   0.0% |
  Communicate from 2D:                       0.071     0.071   0.0% |
  Communicate to 1D:                         0.105     0.105   0.0% |
  Communicate to 2D:                         0.110     0.110   0.0% |
  FFT 1D:                                    0.049     0.049   0.0% |
  FFT 2D:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 2.572     2.572   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                               34911.769    17.778   0.1% |
 Apply hamiltonian:                          0.974     0.974   0.0% |
 Direct Minimisation step:               34856.672   432.807   1.2% |
  Get Search Direction:                   4074.703  4074.703  11.6% |----|
  Gradient unoccupied orbitals:            270.294    59.789   0.2% |
   Apply hamiltonian:                      179.022   179.022   0.5% |
   Orthonormalize:                          31.483     0.126   0.0% |
    calc_s_matrix:                           4.047     4.047   0.0% |
    inverse-cholesky:                       18.434    18.434   0.1% |
    projections:                             0.038     0.038   0.0% |
    rotate_psi_s:                            8.839     8.839   0.0% |
  Inner loop:                            30052.572   225.442   0.6% |
   Density:                                  0.739     0.013   0.0% |
    Atomic density matrices:                 0.107     0.107   0.0% |
    Mix:                                     0.555     0.555   0.0% |
    Multipole moments:                       0.030     0.030   0.0% |
    Pseudo density:                          0.034     0.034   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 23396.277    27.918   0.1% |
    KS e/g grid calculations:             2158.937    11.555   0.0% |
     Apply hamiltonian:                   2147.382  2147.382   6.1% |-|
    SIC e/g grid calculations:           21066.502    29.242   0.1% |
     Get Pseudo Potential:               19024.811 19024.811  54.4% |---------------------|
     PAW:                                 2012.449  2012.449   5.8% |-|
    Unitary gradients:                     142.919   142.919   0.4% |
   Hamiltonian:                              8.402     0.005   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.287     0.287   0.0% |
    Hartree integrate/restrict:              0.265     0.265   0.0% |
    New Kinetic Energy:                      0.894     0.894   0.0% |
    Poisson:                                 1.170     0.103   0.0% |
     Communicate from 1D:                    0.176     0.176   0.0% |
     Communicate from 2D:                    0.150     0.150   0.0% |
     Communicate to 1D:                      0.166     0.166   0.0% |
     Communicate to 2D:                      0.206     0.206   0.0% |
     FFT 1D:                                 0.123     0.123   0.0% |
     FFT 2D:                                 0.246     0.246   0.0% |
    XC 3D grid:                              5.750     5.750   0.0% |
    vbar:                                    0.030     0.030   0.0% |
   Unitary matrix:                           1.595     1.595   0.0% |
   Update Kohn-Sham energy:               6420.116     0.106   0.0% |
    Density:                               528.653     0.116   0.0% |
     Atomic density matrices:               63.959    63.959   0.2% |
     Mix:                                  410.121   410.121   1.2% |
     Multipole moments:                     21.833    21.833   0.1% |
     Pseudo density:                        32.624    32.549   0.1% |
      Symmetrize density:                    0.075     0.075   0.0% |
    Hamiltonian:                          5891.357     3.527   0.0% |
     Atomic:                                 0.586     0.580   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.680     0.680   0.0% |
     Communicate:                          221.182   221.182   0.6% |
     Hartree integrate/restrict:           196.241   196.241   0.6% |
     New Kinetic Energy:                   697.078   697.078   2.0% ||
     Poisson:                              785.325    56.436   0.2% |
      Communicate from 1D:                 125.750   125.750   0.4% |
      Communicate from 2D:                 126.785   126.785   0.4% |
      Communicate to 1D:                   105.868   105.868   0.3% |
      Communicate to 2D:                   129.041   129.041   0.4% |
      FFT 1D:                               72.143    72.143   0.2% |
      FFT 2D:                              169.302   169.302   0.5% |
     XC 3D grid:                          3973.121  3973.121  11.4% |----|
     vbar:                                  13.617    13.617   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           26.297     0.095   0.0% |
   calc_s_matrix:                            4.135     4.135   0.0% |
   inverse-cholesky:                        15.630    15.630   0.0% |
   projections:                              0.043     0.043   0.0% |
   rotate_psi_s:                             6.394     6.394   0.0% |
 Initial Localization:                       6.150     6.150   0.0% |
 Inner loop:                                21.507     0.424   0.0% |
  Energy and gradients:                     17.722     0.025   0.0% |
   KS e/g grid calculations:                 0.895     0.004   0.0% |
    Apply hamiltonian:                       0.891     0.891   0.0% |
   SIC e/g grid calculations:               16.683     0.039   0.0% |
    Get Pseudo Potential:                   14.935    14.935   0.0% |
    PAW:                                     1.709     1.709   0.0% |
   Unitary gradients:                        0.119     0.119   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.360     0.000   0.0% |
   Density:                                  0.330     0.000   0.0% |
    Atomic density matrices:                 0.085     0.085   0.0% |
    Mix:                                     0.235     0.235   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:                              3.030     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:                             0.123     0.123   0.0% |
    Hartree integrate/restrict:              0.072     0.072   0.0% |
    New Kinetic Energy:                      0.296     0.296   0.0% |
    Poisson:                                 0.494     0.039   0.0% |
     Communicate from 1D:                    0.078     0.078   0.0% |
     Communicate from 2D:                    0.114     0.114   0.0% |
     Communicate to 1D:                      0.075     0.075   0.0% |
     Communicate to 2D:                      0.075     0.075   0.0% |
     FFT 1D:                                 0.022     0.022   0.0% |
     FFT 2D:                                 0.092     0.092   0.0% |
    XC 3D grid:                              2.019     2.019   0.0% |
    vbar:                                    0.022     0.022   0.0% |
 Orthonormalize:                             0.184     0.000   0.0% |
  Orthonormalize:                            0.184     0.000   0.0% |
   calc_s_matrix:                            0.024     0.024   0.0% |
   inverse-cholesky:                         0.093     0.093   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.067     0.067   0.0% |
 SIC e/g grid calculations:                  8.504     0.019   0.0% |
  Get Pseudo Potential:                      7.593     7.593   0.0% |
  PAW:                                       0.891     0.891   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      82.771    82.771   0.2% |
-------------------------------------------------------------------
Total:                                             34998.419 100.0%

Memory usage: 1.11 GiB
Date: Wed Aug 23 17:12:42 2023
