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

User:   aes38@compute-54
Date:   Thu Aug 17 17:36:46 2023
Arch:   x86_64
Pid:    615874
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/FDsic/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/ammonia/complex/fd/thirdext/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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 330.09 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: 4
Number of atomic orbitals: 49
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_PZ,
                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}

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

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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.)

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: 417.34 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: 4
Number of atomic orbitals: 49
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
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    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
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 |     /                                                    /         
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 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  17:37:31    0.000000     3.214488     3.214488      1.3e+01      1.2e+00
iter:   2  17:37:39    0.000000     3.029389     3.029389      2.5e+00      8.9e-01
iter:   3  17:37:49    0.000000     2.815933     2.815933      5.3e-01      4.4e-01
iter:   4  17:37:57    0.000000     2.764848     2.764848      4.7e-01      3.4e-01
iter:   5  17:38:15    0.000000     2.651422     2.651422      2.4e+00      3.4e-01
iter:   6  17:38:24    0.000000     2.627579     2.627579      1.7e+00      3.1e-01
iter:   7  17:38:33    0.000000     2.611519     2.611519      9.6e-01      2.4e-01
iter:   8  17:38:42    0.000000     2.594847     2.594847      3.2e-01      1.1e-01
iter:   9  17:38:51    0.000000     2.586937     2.586937      2.8e-01      9.3e-02
iter:  10  17:38:59    0.000000     2.582995     2.582995      3.0e-01      9.7e-02
iter:  11  17:39:08    0.000000     2.581040     2.581040      1.4e-01      5.1e-02
iter:  12  17:39:17    0.000000     2.580263     2.580263      6.6e-02      3.0e-02
iter:  13  17:39:26    0.000000     2.579892     2.579892      2.8e-02      1.7e-02
iter:  14  17:39:35    0.000000     2.579835     2.579835      1.9e-02      6.5e-03
iter:  15  17:39:43    0.000000     2.579826     2.579826      2.8e-02      4.7e-03
iter:  16  17:39:52    0.000000     2.579826     2.579826      3.1e-02      5.3e-03
iter:  17  17:40:01    0.000000     2.579825     2.579825      2.0e-02      3.4e-03
iter:  18  17:40:10    0.000000     2.579824     2.579824      1.9e-03      9.5e-04
iter:  19  17:40:19    0.000000     2.579824     2.579824      4.2e-03      7.4e-04
iter:  20  17:40:28    0.000000     2.579823     2.579823      2.4e-03      4.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:21
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 18:18:07    -9.538967  +0.05  -4.84c   +0.0000
iter:   2 18:25:59    -9.608094  -0.45  -4.91c   -0.0000
iter:   3 18:32:55    -9.624402  -1.13  -4.19c   -0.0000
iter:   4 18:39:56    -9.628182  -0.30  -4.44c   -0.0000
iter:   5 18:45:56    -9.622484  +0.61  -2.26    -0.0000
iter:   6 18:49:26    -9.635605  +0.22  -4.43c   -0.0000
iter:   7 18:52:42    -9.641429  -1.01  -4.91c   -0.0000
iter:   8 18:57:31    -9.642028  -1.13  -3.32    -0.0000
iter:   9 19:01:26    -9.636479  +0.34  -4.82c   -0.0000
iter:  10 19:04:47    -9.642220  -0.45  -4.64c   -0.0000
iter:  11 19:07:51    -9.643225  -1.06  -3.27    -0.0000
iter:  12 19:12:36    -9.643601c -1.85  -5.12c   -0.0000
iter:  13 19:16:15    -9.641841c -0.14  -5.24c   -0.0000
iter:  14 19:19:45    -9.643551c -0.84  -5.19c   -0.0000
iter:  15 19:22:18    -9.643969c -1.42  -5.23c   -0.0000
iter:  16 19:27:06    -9.643985c -1.17  -4.45c   -0.0000
iter:  17 19:31:38    -9.642750c -0.27  -3.86    -0.0000
iter:  18 19:33:56    -9.643995c -0.97  -3.25    -0.0000
iter:  19 19:34:57    -9.644325c -2.04  -4.59c   -0.0000
iter:  20 19:38:13    -9.644342c -1.84  -5.05c   -0.0000
iter:  21 19:40:32    -9.644363c -1.76  -4.06c   -0.0000
iter:  22 19:44:42    -9.643932c -0.76  -4.47c   -0.0000
iter:  23 19:45:19    -9.644416c -2.52  -3.97    -0.0000
iter:  24 19:46:11    -9.644426c -3.24  -4.70c   -0.0000
iter:  25 19:47:45    -9.644426c -2.47  -4.51c   -0.0000
iter:  26 19:49:29    -9.644424c -2.31  -4.09c   -0.0000
iter:  27 19:52:36    -9.644395c -1.85  -3.80    -0.0000
iter:  28 19:53:14    -9.644438c -3.79  -4.30c   -0.0000
iter:  29 19:53:52    -9.644439c -4.10  -4.66c   -0.0000
iter:  30 19:54:29    -9.644439c -3.58  -4.41c   -0.0000
iter:  31 19:55:06    -9.644432c -2.55  -4.52c   -0.0000
iter:  32 19:55:43    -9.644440c -4.48  -5.05c   -0.0000
iter:  33 19:56:20    -9.644440c -5.24  -5.18c   -0.0000
iter:  34 19:56:58    -9.644440c -4.14  -4.98c   -0.0000
iter:  35 19:57:35    -9.644440c -3.60  -5.07c   -0.0000
iter:  36 19:58:13    -9.644441c -5.39  -5.38c   -0.0000
iter:  37 19:58:50    -9.644441c -6.69  -5.87c   -0.0000
iter:  38 19:59:26    -9.644440c -4.94  -5.27c   -0.0000
iter:  39 20:00:03    -9.644440c -4.69  -5.39c   -0.0000
iter:  40 20:01:09    -9.644440c -5.47  -5.18c   -0.0000
iter:  41 20:01:45    -9.644441c -6.02  -5.60c   -0.0000
iter:  42 20:02:23    -9.644440c -5.05  -5.30c   -0.0000
iter:  43 20:03:01    -9.644440c -4.94  -5.61c   -0.0000
iter:  44 20:03:39    -9.644441c -5.59  -5.99c   -0.0000
iter:  45 20:04:17    -9.644441c -5.83  -5.48c   -0.0000
iter:  46 20:04:55    -9.644441c -5.35  -5.62c   -0.0000
iter:  47 20:06:01    -9.644440c -4.60  -5.06c   -0.0000
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iter: 293 23:25:28    -9.644435c -2.76  -5.20c   +0.0000
iter: 294 23:25:40    -9.644440c -5.21  -5.55c   +0.0000
iter: 295 23:25:52    -9.644440c -6.94  -5.93c   +0.0000
iter: 296 23:26:10    -9.644440c -5.55  -5.18c   +0.0000
iter: 297 23:27:14    -9.644331c -1.62  -4.13c   -0.0000
iter: 298 23:28:18    -9.644440c -4.77  -4.31c   -0.0000
iter: 299 23:28:40    -9.644436c -2.89  -4.93c   -0.0000
iter: 300 23:29:24    -9.644440c -4.15  -3.57    -0.0000
iter: 301 23:29:46    -9.644438c -3.15  -4.99c   -0.0000
iter: 302 23:29:58    -9.644440c -4.17  -5.75c   -0.0000
iter: 303 23:30:16    -9.644440c -6.47  -5.11c   -0.0000
iter: 304 23:31:04    -9.644439c -3.55  -4.18c   -0.0000
iter: 305 23:31:27    -9.644440c -4.86  -4.85c   -0.0000
iter: 306 23:32:28    -9.644437c -3.62  -4.44c   -0.0000
iter: 307 23:33:19    -9.644439c -3.63  -2.99    -0.0000
iter: 308 23:33:41    -9.644400c -1.86  -4.82c   -0.0000
iter: 309 23:34:03    -9.644440c -4.56  -5.41c   -0.0000
iter: 310 23:34:42    -9.644440c -5.73  -4.81c   -0.0000
iter: 311 23:35:04    -9.644440c -5.97  -5.51c   -0.0000
iter: 312 23:35:27    -9.644440c -4.41  -5.05c   -0.0000
iter: 313 23:36:15    -9.644438c -3.21  -3.03    -0.0000
iter: 314 23:36:38    -9.644440c -5.27  -4.85c   -0.0000
iter: 315 23:37:37    -9.644437c -3.98  -5.45c   -0.0000
iter: 316 23:38:31    -9.644439c -3.66  -3.59    -0.0000
iter: 317 23:38:53    -9.644428c -2.34  -4.82c   -0.0000
iter: 318 23:39:16    -9.644440c -4.25  -5.30c   -0.0000
iter: 319 23:39:28    -9.644440c -6.98  -5.59c   -0.0000
iter: 320 23:40:06    -9.644440c -4.54  -4.95c   -0.0000
iter: 321 23:40:28    -9.644440c -5.32  -5.28c   -0.0000
iter: 322 23:41:28    -9.644438c -4.11  -5.26c   -0.0000
iter: 323 23:42:22    -9.644439c -3.53  -3.94    -0.0000
iter: 324 23:42:46    -9.644413c -2.07  -4.78c   -0.0000
iter: 325 23:43:08    -9.644440c -4.70  -5.27c   -0.0000
iter: 326 23:43:20    -9.644440c -5.77  -5.68c   -0.0000
iter: 327 23:43:58    -9.644440c -5.23  -5.18c   -0.0000
iter: 328 23:44:15    -9.644440c -5.54  -4.86c   -0.0000
iter: 329 23:45:09    -9.644435c -3.09  -3.73    -0.0000
iter: 330 23:46:08    -9.644439c -3.63  -5.29c   -0.0000
iter: 331 23:46:30    -9.644402c -1.93  -4.84c   -0.0000
iter: 332 23:46:52    -9.644440c -4.54  -5.44c   -0.0000
iter: 333 23:47:35    -9.644440c -5.81  -4.47c   -0.0000
iter: 334 23:47:58    -9.644440c -5.63  -5.16c   -0.0000
iter: 335 23:48:49    -9.644440c -4.71  -2.04    -0.0000
iter: 336 23:49:11    -9.644440c -4.31  -4.84c   -0.0000
iter: 337 23:50:05    -9.644426c -2.33  -3.25    -0.0000
iter: 338 23:51:01    -9.644440c -4.26  -3.88    -0.0000
iter: 339 23:51:50    -9.644440c -4.69  -4.04c   -0.0000
iter: 340 23:52:13    -9.644440c -5.04  -5.02c   -0.0000
iter: 341 23:53:03    -9.644438c -3.18  -2.91    -0.0000
iter: 342 23:53:27    -9.644440c -4.29  -4.83c   -0.0000
iter: 343 23:54:23    -9.644440c -4.49  -3.84    -0.0000
iter: 344 23:54:45    -9.644440c -4.14  -4.85c   -0.0000
iter: 345 23:55:16    -9.644437c -2.97  -5.72c   -0.0000
iter: 346 23:55:27    -9.644440c -4.86  -5.69c   +0.0000
iter: 347 23:55:50    -9.644440c -4.98  -5.25c   +0.0000
iter: 348 23:56:41    -9.644440c -4.28  -4.28c   +0.0000
iter: 349 23:57:04    -9.644440c -4.14  -4.97c   -0.0000
iter: 350 23:57:58    -9.644431c -2.59  -3.34    +0.0000
iter: 351 23:58:51    -9.644439c -3.69  -2.91    +0.0000
iter: 352 23:59:14    -9.644440c -4.40  -5.12c   -0.0000
iter: 353 23:59:26    -9.644440c -5.27  -5.74c   -0.0000
iter: 354 23:59:38    -9.644440c -4.85  -5.85c   -0.0000
iter: 355 23:59:50    -9.644440c -5.49  -6.27c   -0.0000
iter: 356 00:00:08    -9.644440c -4.59  -5.31c   -0.0000
iter: 357 00:00:25    -9.644440c -4.58  -5.38c   -0.0000
iter: 358 00:00:37    -9.644440c -4.95  -5.53c   -0.0000
iter: 359 00:01:10    -9.644440c -5.26  -4.89c   -0.0000
iter: 360 00:01:33    -9.644333c -1.45  -4.82c   -0.0000
iter: 361 00:01:55    -9.644440c -4.26  -4.78c   -0.0000
iter: 362 00:02:07    -9.644440c -4.43  -6.10c   -0.0000
iter: 363 00:02:20    -9.644440c -3.81  -5.27c   -0.0000
iter: 364 00:02:32    -9.644440c -3.66  -5.57c   -0.0000
iter: 365 00:02:44    -9.644440c -4.60  -6.05c   -0.0000
iter: 366 00:02:56    -9.644440c -4.90  -5.83c   -0.0000
iter: 367 00:03:09    -9.644440c -4.53  -5.84c   -0.0000
iter: 368 00:03:47    -9.644440c -3.93  -5.05c   -0.0000
iter: 369 00:03:59    -9.644440c -5.37  -5.79c   -0.0000
iter: 370 00:04:21    -9.644440c -4.59  -5.29c   -0.0000
iter: 371 00:04:59    -9.644439c -3.74  -4.62c   -0.0000
iter: 372 00:05:21    -9.644440c -3.86  -5.07c   -0.0000
iter: 373 00:06:14    -9.644429c -2.63  -5.02c   -0.0000
iter: 374 00:06:59    -9.644439c -3.50  -4.60c   +0.0000
iter: 375 00:07:21    -9.644428c -2.40  -5.24c   +0.0000
iter: 376 00:07:39    -9.644440c -4.15  -5.13c   +0.0000
iter: 377 00:07:51    -9.644440c -6.61  -5.67c   +0.0000
iter: 378 00:08:03    -9.644440c -5.32  -5.78c   +0.0000
iter: 379 00:08:15    -9.644440c -4.85  -5.77c   +0.0000
iter: 380 00:08:48    -9.644440c -3.93  -4.87c   +0.0000
iter: 381 00:09:01    -9.644440c -4.90  -5.71c   +0.0000
iter: 382 00:09:49    -9.644440c -4.20  -4.52c   +0.0000
iter: 383 00:10:12    -9.644439c -3.39  -5.37c   +0.0000
iter: 384 00:10:50    -9.644439c -3.86  -4.91c   -0.0000
iter: 385 00:11:12    -9.644440c -3.88  -5.04c   -0.0000
iter: 386 00:12:00    -9.644433c -2.86  -3.98    -0.0000
iter: 387 00:12:49    -9.644437c -2.97  -3.81    -0.0000
iter: 388 00:13:26    -9.644411c -1.95  -4.70c   -0.0000
iter: 389 00:13:49    -9.644440c -6.41  -5.11c   -0.0000
iter: 390 00:14:22    -9.644440c -4.51  -4.71c   -0.0000
iter: 391 00:14:34    -9.644440c -5.51  -5.58c   -0.0000
iter: 392 00:15:12    -9.644439c -3.66  -5.04c   -0.0000
iter: 393 00:15:24    -9.644440c -3.72  -5.30c   -0.0000
iter: 394 00:16:07    -9.644440c -4.47  -4.49c   -0.0000
iter: 395 00:16:19    -9.644440c -4.95  -5.54c   -0.0000
iter: 396 00:16:57    -9.644440c -3.69  -5.21c   -0.0000
iter: 397 00:17:09    -9.644440c -4.11  -5.41c   -0.0000
iter: 398 00:17:58    -9.644440c -5.07  -4.94c   -0.0000
iter: 399 00:18:10    -9.644440c -4.64  -5.40c   -0.0000
iter: 400 00:18:48    -9.644436c -2.90  -4.99c   -0.0000
iter: 401 00:19:05    -9.644440c -3.95  -4.62c   -0.0000
iter: 402 00:19:48    -9.644439c -3.99  -4.35c   -0.0000
iter: 403 00:20:05    -9.644440c -4.08  -5.20c   -0.0000
iter: 404 00:20:43    -9.644434c -2.74  -4.84c   -0.0000
iter: 405 00:21:32    -9.644439c -3.53  -4.43c   -0.0000
iter: 406 00:21:49    -9.644439c -3.60  -4.76c   -0.0000
iter: 407 00:22:02    -9.644440c -4.74  -5.84c   -0.0000
iter: 408 00:22:19    -9.644440c -5.73  -4.93c   -0.0000
iter: 409 00:22:31    -9.644440c -5.24  -5.95c   -0.0000
iter: 410 00:22:43    -9.644440c -4.97  -5.50c   -0.0000
iter: 411 00:23:21    -9.644440c -3.97  -5.27c   -0.0000
iter: 412 00:23:33    -9.644440c -4.46  -5.70c   -0.0000
iter: 413 00:24:11    -9.644439c -3.65  -4.77c   -0.0000
iter: 414 00:24:59    -9.644438c -3.11  -4.27c   -0.0000
iter: 415 00:25:12    -9.644440c -3.98  -5.55c   -0.0000
iter: 416 00:25:24    -9.644440c -6.18  -6.24c   -0.0000
iter: 417 00:25:36    -9.644440c -7.39  -6.63c   -0.0000
iter: 418 00:25:53    -9.644440c -4.65  -5.13c   -0.0000
iter: 419 00:26:06    -9.644440c -4.82  -5.98c   -0.0000
iter: 420 00:26:23    -9.644440c -5.85  -5.14c   -0.0000
iter: 421 00:27:52    -9.644095c -0.95  -4.33c   -0.0000
iter: 422 00:29:17    -9.644434c -2.71  -3.79    -0.0000
iter: 423 00:30:21    -9.643850c -0.73  -4.93c   +0.0000
iter: 424 00:31:26    -9.644440c -5.27  -5.34c   +0.0000
iter: 425 00:31:43    -9.644440c -5.06  -4.94c   +0.0000
iter: 426 00:32:13    -9.644437c -3.06  -5.29c   +0.0000
iter: 427 00:32:43    -9.644437c -3.02  -4.95c   +0.0000
iter: 428 00:33:11    -9.644440c -6.05  -5.17c   +0.0000
iter: 429 00:33:34    -9.644440c -5.20  -5.34c   +0.0000
iter: 430 00:34:04    -9.644439c -3.32  -5.28c   +0.0000
iter: 431 00:35:03    -9.644439c -4.29  -5.06c   +0.0000
iter: 432 00:35:54    -9.644435c -2.77  -4.47c   +0.0000
iter: 433 00:36:12    -9.644437c -2.93  -5.01c   +0.0000
iter: 434 00:36:29    -9.644440c -6.40  -5.05c   +0.0000
iter: 435 00:36:52    -9.644435c -2.77  -5.02c   +0.0000
iter: 436 00:37:14    -9.644440c -3.91  -5.22c   +0.0000
iter: 437 00:37:26    -9.644440c -5.72  -5.97c   +0.0000
iter: 438 00:37:39    -9.644440c -6.54  -5.96c   +0.0000
iter: 439 00:37:51    -9.644440c -6.47  -6.09c   +0.0000
iter: 440 00:38:03    -9.644440c -5.48  -5.60c   +0.0000
iter: 441 00:38:42    -9.644440c -5.48  -5.19c   +0.0000
iter: 442 00:39:05    -9.644440c -5.32  -5.23c   +0.0000
iter: 443 00:40:20    -9.644424c -3.17  -4.76c   +0.0000
iter: 444 00:41:21    -9.644439c -3.31  -4.66c   +0.0000
iter: 445 00:42:18    -9.644393c -1.74  -4.40c   +0.0000
iter: 446 00:42:30    -9.644440c -5.08  -5.12c   +0.0000
iter: 447 00:42:42    -9.644440c -5.63  -6.18c   +0.0000
iter: 448 00:43:35    -9.644440c -4.99  -4.53c   +0.0000
iter: 449 00:43:47    -9.644440c -5.98  -5.79c   +0.0000
iter: 450 00:44:25    -9.644440c -4.26  -4.97c   +0.0000
iter: 451 00:44:43    -9.644440c -4.43  -4.59c   +0.0000
iter: 452 00:45:31    -9.644439c -4.40  -4.98c   +0.0000
iter: 453 00:46:09    -9.644440c -4.47  -4.97c   -0.0000
iter: 454 00:46:26    -9.644439c -3.43  -4.62c   -0.0000
iter: 455 00:46:38    -9.644440c -4.90  -5.81c   -0.0000
iter: 456 00:46:51    -9.644440c -7.04  -6.04c   -0.0000
iter: 457 00:47:03    -9.644440c -5.78  -5.88c   -0.0000
iter: 458 00:47:15    -9.644440c -5.23  -5.85c   -0.0000
iter: 459 00:47:27    -9.644440c -4.44  -5.77c   -0.0000
iter: 460 00:47:40    -9.644440c -6.17  -6.28c   -0.0000
iter: 461 00:47:52    -9.644440c -6.50  -6.50c   -0.0000
iter: 462 00:48:05    -9.644440c -4.88  -5.78c   -0.0000
iter: 463 00:48:22    -9.644440c -4.46  -5.07c   -0.0000
iter: 464 00:48:34    -9.644440c -6.00  -6.09c   -0.0000
iter: 465 00:48:47    -9.644440c -6.35  -6.06c   -0.0000
iter: 466 00:48:59    -9.644440c -5.97  -5.99c   -0.0000
iter: 467 00:49:12    -9.644440c -5.50  -6.14c   -0.0000
iter: 468 00:49:24    -9.644440c -5.76  -6.36c   -0.0000
iter: 469 00:49:41    -9.644440c -5.90  -4.95c   -0.0000
iter: 470 00:49:53    -9.644440c -5.86  -5.66c   -0.0000
iter: 471 00:50:06    -9.644440c -4.85  -5.71c   -0.0000
iter: 472 00:50:23    -9.644440c -4.72  -5.02c   -0.0000
iter: 473 00:50:36    -9.644440c -6.17  -5.90c   -0.0000
iter: 474 00:50:53    -9.644440c -5.90  -5.06c   -0.0000
iter: 475 00:51:05    -9.644440c -5.00  -5.75c   -0.0000
iter: 476 00:51:23    -9.644440c -5.11  -5.24c   -0.0000
iter: 477 00:51:35    -9.644440c -5.95  -5.86c   -0.0000
iter: 478 00:51:53    -9.644440c -5.62  -5.29c   -0.0000
iter: 479 00:52:05    -9.644440c -5.76  -5.89c   -0.0000
iter: 480 00:52:23    -9.644440c -5.44  -5.31c   -0.0000
iter: 481 00:52:35    -9.644440c -5.40  -6.01c   -0.0000
iter: 482 00:52:52    -9.644440c -5.48  -5.24c   -0.0000
iter: 483 00:53:04    -9.644440c -5.62  -5.87c   +0.0000
iter: 484 00:53:48    -9.644440c -4.31  -4.28c   +0.0000
iter: 485 00:54:05    -9.644440c -5.07  -5.24c   +0.0000
iter: 486 00:54:23    -9.644440c -5.40  -5.38c   +0.0000
iter: 487 00:54:35    -9.644440c -4.14  -5.93c   +0.0000
iter: 488 00:54:47    -9.644440c -4.92  -6.07c   +0.0000
iter: 489 00:55:00    -9.644440c -5.51  -6.00c   +0.0000
iter: 490 00:55:17    -9.644440c -5.29  -5.28c   +0.0000
iter: 491 00:55:29    -9.644440c -4.82  -6.06c   +0.0000
iter: 492 00:55:42    -9.644440c -5.24  -5.91c   +0.0000
iter: 493 00:55:54    -9.644440c -4.75  -6.20c   +0.0000
iter: 494 00:56:06    -9.644440c -5.09  -6.46c   +0.0000
iter: 495 00:56:40    -9.644440c -5.51  -5.23c   +0.0000
iter: 496 00:56:52    -9.644440c -5.52  -5.84c   +0.0000
iter: 497 00:57:36    -9.644437c -2.96  -3.50    +0.0000
iter: 498 00:57:58    -9.644438c -3.10  -5.23c   +0.0000
iter: 499 00:58:42    -9.644440c -4.21  -5.05c   +0.0000
iter: 500 00:59:04    -9.644440c -4.63  -5.70c   -0.0000
iter: 501 00:59:48    -9.644439c -3.52  -4.89c   -0.0000
iter: 502 01:00:11    -9.644440c -3.95  -5.64c   -0.0000
iter: 503 01:00:54    -9.644440c -4.94  -5.07c   -0.0000
iter: 504 01:01:12    -9.644440c -4.99  -5.26c   -0.0000
iter: 505 01:01:55    -9.644439c -3.54  -4.89c   -0.0000
iter: 506 01:02:18    -9.644440c -3.96  -5.50c   -0.0000
iter: 507 01:03:01    -9.644440c -4.76  -4.83c   -0.0000
iter: 508 01:03:19    -9.644440c -5.77  -5.18c   -0.0000
iter: 509 01:04:03    -9.644440c -4.06  -4.80c   -0.0000
iter: 510 01:04:25    -9.644439c -3.61  -5.33c   -0.0000
iter: 511 01:05:09    -9.644440c -4.68  -4.66c   -0.0000
iter: 512 01:05:32    -9.644440c -4.89  -5.31c   -0.0000
iter: 513 01:06:15    -9.644438c -3.15  -4.48c   -0.0000
iter: 514 01:06:58    -9.644438c -3.10  -4.65c   -0.0000
iter: 515 01:07:21    -9.644440c -4.16  -5.40c   -0.0000
iter: 516 01:07:34    -9.644440c -4.89  -5.86c   -0.0000
iter: 517 01:08:17    -9.644440c -5.03  -5.11c   -0.0000
iter: 518 01:08:30    -9.644440c -5.05  -5.70c   -0.0000
iter: 519 01:09:18    -9.644438c -3.22  -4.62c   -0.0000
iter: 520 01:10:02    -9.644439c -3.53  -3.29    -0.0000
iter: 521 01:10:19    -9.644440c -3.75  -4.90c   -0.0000
iter: 522 01:10:31    -9.644440c -5.40  -6.27c   -0.0000
iter: 523 01:10:44    -9.644440c -6.54  -6.35c   -0.0000
iter: 524 01:10:56    -9.644440c -5.29  -5.95c   -0.0000
iter: 525 01:11:39    -9.644440c -4.93  -5.04c   -0.0000
iter: 526 01:11:52    -9.644440c -5.38  -5.93c   -0.0000
iter: 527 01:12:46    -9.644439c -3.80  -4.98c   -0.0000
iter: 528 01:13:29    -9.644439c -3.42  -4.22c   -0.0000
iter: 529 01:13:47    -9.644439c -3.46  -5.11c   -0.0000
iter: 530 01:13:59    -9.644440c -5.92  -5.99c   -0.0000
iter: 531 01:14:11    -9.644440c -7.48c -6.69c   -0.0000

Occupied states converged after 2405 KS and 3188 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  01:14:13  -12.747046     2.7e-01
iter:   2  01:14:16  -12.762534     1.3e+00
iter:   3  01:14:18  -12.724778     2.3e+01
iter:   4  01:14:20  -12.760844     2.1e+00
iter:   5  01:14:23  -12.763220     1.6e-01
iter:   6  01:14:25  -12.761944     5.1e-01
iter:   7  01:14:28  -12.758785     3.5e+00
iter:   8  01:14:30  -12.726812     7.9e+01
iter:   9  01:14:32  -12.754807     4.3e+00
iter:  10  01:14:35  -12.758017     1.6e+00
iter:  11  01:14:37  -12.757858     3.0e-02
iter:  12  01:14:39  -12.755539     2.5e+00
iter:  13  01:14:42  -12.753197     3.2e+00
iter:  14  01:14:44  -12.742502     1.7e+01
iter:  15  01:14:46  -12.747129     1.7e+00
iter:  16  01:14:49  -12.747889     1.1e+00
iter:  17  01:14:51  -12.746594     1.1e+00
iter:  18  01:14:53  -12.735886     2.2e+01
iter:  19  01:14:56  -12.742077     1.9e+00
iter:  20  01:14:58  -12.741432     4.1e-01
iter:  21  01:15:00  -12.738567     1.1e+00
iter:  22  01:15:03  -12.734313     2.0e+00
iter:  23  01:15:06  -12.723047     1.7e+01
iter:  24  01:15:08  -12.731014     2.5e-01
iter:  25  01:15:11  -12.731821     6.6e-02
iter:  26  01:15:13  -12.731562     6.3e-01
iter:  27  01:15:16  -12.730348     4.8e-01
iter:  28  01:15:18  -12.718087     2.4e+01
iter:  29  01:15:20  -12.726310     3.2e-01
iter:  30  01:15:23  -12.726324     1.2e-01
iter:  31  01:15:25  -12.724525     6.4e-01
iter:  32  01:15:27  -12.722035     3.5e-01
iter:  33  01:15:30  -12.713017     8.0e+00
iter:  34  01:15:32  -12.717231     1.7e-01
iter:  35  01:15:34  -12.717575     1.3e-02
iter:  36  01:15:37  -12.716312     2.4e-01
iter:  37  01:15:39  -12.714183     1.8e-01
iter:  38  01:15:42  -12.709475     2.2e+00
iter:  39  01:15:44  -12.709635     1.1e-01
iter:  40  01:15:46  -12.709721     1.1e-01
iter:  41  01:15:49  -12.707915     4.3e-01
iter:  42  01:15:51  -12.705362     2.1e+00
iter:  43  01:15:53  -12.706028     1.3e-01
iter:  44  01:15:56  -12.705643     4.6e-03
iter:  45  01:15:58  -12.704155     1.5e-01
iter:  46  01:16:00  -12.702795     1.2e-01
iter:  47  01:16:03  -12.700029     1.9e-01
iter:  48  01:16:05  -12.700346     7.1e-03
iter:  49  01:16:07  -12.700599     1.2e-03
iter:  50  01:16:10  -12.700110     4.9e-02
iter:  51  01:16:12  -12.699356     3.0e-02
iter:  52  01:16:14  -12.698626     1.1e-02
iter:  53  01:16:17  -12.697108     3.2e-01
iter:  54  01:16:19  -12.696962     1.5e-02
iter:  55  01:16:22  -12.697149     5.7e-03
iter:  56  01:16:24  -12.697099     6.0e-02
iter:  57  01:16:26  -12.696864     7.0e-02
iter:  58  01:16:29  -12.696406     1.1e-02
iter:  59  01:16:31  -12.694600     2.3e-02
iter:  60  01:16:33  -12.693560     2.5e-01
iter:  61  01:16:36  -12.694204     1.4e-02
iter:  62  01:16:38  -12.694224     5.6e-04
iter:  63  01:16:40  -12.693930     2.2e-02
iter:  64  01:16:43  -12.693563     4.5e-02
iter:  65  01:16:45  -12.692617     6.2e-01
iter:  66  01:16:48  -12.692878     1.1e-02
iter:  67  01:16:50  -12.692875     5.8e-04
iter:  68  01:16:52  -12.692617     4.1e-02
iter:  69  01:16:55  -12.692304     3.8e-02
iter:  70  01:16:57  -12.691408     1.1e+00
iter:  71  01:16:59  -12.691651     1.9e-02
iter:  72  01:17:01  -12.691665     2.3e-03
iter:  73  01:17:04  -12.691580     2.7e-02
iter:  74  01:17:06  -12.691466     6.0e-02
iter:  75  01:17:09  -12.691258     2.4e-02
iter:  76  01:17:11  -12.691243     5.6e-03
iter:  77  01:17:13  -12.691194     6.0e-03
iter:  78  01:17:16  -12.691088     3.5e-02
iter:  79  01:17:18  -12.690865     2.3e-01
iter:  80  01:17:20  -12.690958     5.0e-03
iter:  81  01:17:23  -12.690962     4.8e-03
iter:  82  01:17:25  -12.690934     2.0e-02
iter:  83  01:17:27  -12.690902     1.8e-02
iter:  84  01:17:30  -12.690850     1.1e-02
iter:  85  01:17:32  -12.690831     8.7e-04
iter:  86  01:17:34  -12.690709     5.6e-02
iter:  87  01:17:37  -12.690669     4.7e-02
iter:  88  01:17:39  -12.690690     8.6e-03
iter:  89  01:17:41  -12.690672     3.3e-03
iter:  90  01:17:44  -12.690649     5.1e-03
iter:  91  01:17:46  -12.690542     1.5e-01
iter:  92  01:17:48  -12.690578     1.6e-02
iter:  93  01:17:51  -12.690573     1.5e-03
iter:  94  01:17:53  -12.690547     1.1e-02
iter:  95  01:17:55  -12.690495     4.7e-02
iter:  96  01:17:58  -12.690365     1.6e-01
iter:  97  01:18:00  -12.690408     1.1e-03
iter:  98  01:18:02  -12.690404     1.5e-03
iter:  99  01:18:05  -12.690333     1.8e-02
iter: 100  01:18:07  -12.690220     1.5e-01
iter: 101  01:18:10  -12.690250     4.5e-03
iter: 102  01:18:12  -12.690237     5.5e-04
iter: 103  01:18:14  -12.690190     1.3e-02
iter: 104  01:18:17  -12.690140     6.7e-03
iter: 105  01:18:19  -12.689884     3.8e-01
iter: 106  01:18:21  -12.690032     2.5e-03
iter: 107  01:18:24  -12.690032     4.2e-04

Unoccupied orbitals converged after 107 iterations

Converged after 531 iterations.

Dipole moment: (0.331747, 0.192334, 0.263340) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.436205)
   1 H  ( 0.000000,  0.000000,  0.009045)
   2 H  ( 0.000000,  0.000000,  0.009465)
   3 H  ( 0.000000,  0.000000,  0.007639)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +10.486801
Potential:      -10.636468
External:        +0.000000
XC:             -11.793176
Entropy (-ST):   +0.000000
Local:           +0.246171
SIC:             +2.052232
--------------------------
Free energy:     -9.644440
Extrapolated:    -9.644440

Spin contamination: 1.001408 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.68379    1.00000    -35.13269    1.00000
    1    -24.00941    1.00000    -24.05806    1.00000
    2    -23.93955    1.00000    -23.77732    1.00000
    3     -2.74948    1.00000    -21.00935    1.00000
    4    -10.88116    0.00000     -2.72548    0.00000
    5     -3.17824    0.00000     -0.94371    0.00000
    6     -1.51462    0.00000     -0.59340    0.00000
    7     -0.90390    0.00000     -0.14663    0.00000
    8     -0.64813    0.00000      0.34786    0.00000
    9     -0.53200    0.00000      0.40165    0.00000
   10     -0.42522    0.00000      0.50681    0.00000
   11     -0.25016    0.00000      0.68543    0.00000
   12     -0.08199    0.00000      0.69683    0.00000
   13     -0.03364    0.00000      0.74538    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
    2    -27.58389    1.00000    0    -27.08397    1.00000
    0    -27.46988    1.00000    1    -27.05329    1.00000
    1    -27.42433    1.00000    3    -26.69708    1.00000
    4    -10.69324    0.00000    2    -23.14307    1.00000
    5     -3.06840    0.00000    4     -1.99680    0.00000
    3     -2.90415    1.00000    5     -0.45781    0.00000
    6     -1.26987    0.00000    8     -0.17613    0.00000
    7     -0.86765    0.00000    7     -0.14960    0.00000
   13     -0.59999    0.00000    6     -0.14271    0.00000
   12     -0.54603    0.00000   12      0.04784    0.00000
    9     -0.51064    0.00000   13      0.21815    0.00000
    8     -0.45640    0.00000   11      0.51159    0.00000
   11     -0.22252    0.00000   10      0.53219    0.00000
   10     -0.21433    0.00000    9      0.58802    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.826915 -11.047013  -0.220098    1.000  1.000
band:   1   10.984880 -11.212422  -0.227542    1.000  1.000
band:   2   10.866751 -11.089864  -0.223113    1.000  1.000
band:   3    2.072537  -2.467246  -0.394709    1.000  1.000
---------------------------------------------------------
Total       34.751084 -35.816545  -1.065462


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.186963 -10.411384  -0.224421    1.000  1.000
band:   1   10.166922 -10.375836  -0.208914    1.000  1.000
band:   2    9.806081 -10.141809  -0.335728    1.000  1.000
band:   3   10.049613 -10.267320  -0.217707    1.000  1.000
---------------------------------------------------------
Total       40.209580 -41.196350  -0.986770


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.265     0.265   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.259     0.004   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:                                0.142     0.142   0.0% |
 Hartree integrate/restrict:                 0.142     0.142   0.0% |
 Poisson:                                    0.517     0.035   0.0% |
  Communicate from 1D:                       0.113     0.113   0.0% |
  Communicate from 2D:                       0.111     0.111   0.0% |
  Communicate to 1D:                         0.058     0.058   0.0% |
  Communicate to 2D:                         0.122     0.122   0.0% |
  FFT 1D:                                    0.024     0.024   0.0% |
  FFT 2D:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 2.442     2.442   0.0% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               27681.846    14.369   0.1% |
 Apply hamiltonian:                          0.338     0.338   0.0% |
 Direct Minimisation step:               27461.820   455.559   1.6% ||
  Get Search Direction:                   2848.774  2848.774  10.3% |---|
  Gradient unoccupied orbitals:             61.896    23.302   0.1% |
   Apply hamiltonian:                       26.021    26.021   0.1% |
   Orthonormalize:                          12.574     0.043   0.0% |
    calc_s_matrix:                           2.703     2.703   0.0% |
    inverse-cholesky:                        1.122     1.122   0.0% |
    projections:                             0.021     0.021   0.0% |
    rotate_psi_s:                            8.686     8.686   0.0% |
  Inner loop:                            23993.557   756.425   2.7% ||
   Density:                                  0.634     0.000   0.0% |
    Atomic density matrices:                 0.098     0.098   0.0% |
    Mix:                                     0.420     0.420   0.0% |
    Multipole moments:                       0.065     0.065   0.0% |
    Pseudo density:                          0.051     0.051   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 16853.510   162.482   0.6% |
    KS e/g grid calculations:             1536.561    67.449   0.2% |
     Apply hamiltonian:                   1469.112  1469.112   5.3% |-|
    SIC e/g grid calculations:           14974.982   137.550   0.5% |
     Get Pseudo Potential:               12890.241 12890.241  46.5% |------------------|
     PAW:                                 1947.190  1947.190   7.0% |--|
    Unitary gradients:                     179.486   179.486   0.6% |
   Hamiltonian:                              7.121     0.004   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:                             0.238     0.238   0.0% |
    Hartree integrate/restrict:              0.246     0.246   0.0% |
    New Kinetic Energy:                      0.717     0.717   0.0% |
    Poisson:                                 1.118     0.053   0.0% |
     Communicate from 1D:                    0.215     0.215   0.0% |
     Communicate from 2D:                    0.201     0.201   0.0% |
     Communicate to 1D:                      0.164     0.164   0.0% |
     Communicate to 2D:                      0.269     0.269   0.0% |
     FFT 1D:                                 0.077     0.077   0.0% |
     FFT 2D:                                 0.139     0.139   0.0% |
    XC 3D grid:                              4.782     4.782   0.0% |
    vbar:                                    0.016     0.016   0.0% |
   Unitary matrix:                           1.591     1.591   0.0% |
   Update Kohn-Sham energy:               6374.276     0.141   0.0% |
    Density:                               493.420     0.122   0.0% |
     Atomic density matrices:              126.087   126.087   0.5% |
     Mix:                                  291.586   291.586   1.1% |
     Multipole moments:                      9.564     9.564   0.0% |
     Pseudo density:                        66.061    65.992   0.2% |
      Symmetrize density:                    0.070     0.070   0.0% |
    Hamiltonian:                          5880.715     6.989   0.0% |
     Atomic:                                 0.822     0.811   0.0% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:          0.926     0.926   0.0% |
     Communicate:                          196.844   196.844   0.7% |
     Hartree integrate/restrict:           210.100   210.100   0.8% |
     New Kinetic Energy:                   445.553   445.553   1.6% ||
     Poisson:                              924.327    48.411   0.2% |
      Communicate from 1D:                 158.911   158.911   0.6% |
      Communicate from 2D:                 152.142   152.142   0.5% |
      Communicate to 1D:                   137.427   137.427   0.5% |
      Communicate to 2D:                   166.983   166.983   0.6% |
      FFT 1D:                               83.011    83.011   0.3% |
      FFT 2D:                              177.442   177.442   0.6% |
     XC 3D grid:                          4073.396  4073.396  14.7% |-----|
     vbar:                                  21.759    21.759   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                          102.034     0.247   0.0% |
   calc_s_matrix:                           16.003    16.003   0.1% |
   inverse-cholesky:                        41.465    41.465   0.1% |
   projections:                              0.122     0.122   0.0% |
   rotate_psi_s:                            44.197    44.197   0.2% |
 Initial Localization:                     192.994     6.789   0.0% |
  Inner loop:                              186.205     1.256   0.0% |
   Energy and gradients:                   184.945     0.315   0.0% |
    SIC e/g grid calculations:             183.514     0.821   0.0% |
     Get Pseudo Potential:                 163.452   163.452   0.6% |
     PAW:                                   19.241    19.241   0.1% |
    Unitary gradients:                       1.116     1.116   0.0% |
   Unitary matrix:                           0.005     0.005   0.0% |
 Inner loop:                                 9.040     1.031   0.0% |
  Energy and gradients:                      6.117     0.077   0.0% |
   KS e/g grid calculations:                 0.523     0.035   0.0% |
    Apply hamiltonian:                       0.488     0.488   0.0% |
   SIC e/g grid calculations:                5.437     0.099   0.0% |
    Get Pseudo Potential:                    4.397     4.397   0.0% |
    PAW:                                     0.941     0.941   0.0% |
   Unitary gradients:                        0.080     0.080   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.891     0.000   0.0% |
   Density:                                  0.121     0.000   0.0% |
    Atomic density matrices:                 0.028     0.028   0.0% |
    Mix:                                     0.063     0.063   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.030     0.030   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.770     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:                             0.062     0.062   0.0% |
    Hartree integrate/restrict:              0.054     0.054   0.0% |
    New Kinetic Energy:                      0.084     0.084   0.0% |
    Poisson:                                 0.276     0.013   0.0% |
     Communicate from 1D:                    0.045     0.045   0.0% |
     Communicate from 2D:                    0.049     0.049   0.0% |
     Communicate to 1D:                      0.036     0.036   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.025     0.025   0.0% |
     FFT 2D:                                 0.072     0.072   0.0% |
    XC 3D grid:                              1.276     1.276   0.0% |
    vbar:                                    0.014     0.014   0.0% |
 Orthonormalize:                             0.280     0.000   0.0% |
  Orthonormalize:                            0.280     0.000   0.0% |
   calc_s_matrix:                            0.070     0.070   0.0% |
   inverse-cholesky:                         0.039     0.039   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.170     0.170   0.0% |
 SIC e/g grid calculations:                  3.005     0.090   0.0% |
  Get Pseudo Potential:                      2.445     2.445   0.0% |
  PAW:                                       0.470     0.470   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      28.771    28.771   0.1% |
-------------------------------------------------------------------
Total:                                             27714.144 100.0%

Memory usage: 1.91 GiB
Date: Fri Aug 18 01:18:40 2023
