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

User:   aes38@compute-37
Date:   Fri Aug 25 14:14:23 2023
Arch:   x86_64
Pid:    800485
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromlcao/fifthext
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/ground.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: False,
                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: fixed-uniform}
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 335.44 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:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 920.62 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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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:19:37    -7.055921  +0.63  -4.49c   -0.0000
iter:   2 14:27:07    -7.728927  +2.18  -1.58    -0.0000
iter:   3 14:30:52    -7.850680  +0.52  -15.03c   -0.0000
iter:   4 14:33:38    -7.796944  +0.44  -15.32c   -0.0000
iter:   5 14:37:56    -7.663265  +0.43  -15.29c   -0.0000
iter:   6 14:51:16    -8.108536  -0.44  -1.92    -0.0000
iter:   7 14:58:02    -8.253237  -0.40  -1.77    -0.0000
iter:   8 15:07:57    -8.302045  +0.37  -1.85    -0.0000
iter:   9 15:10:56    -8.097795  +0.32  -14.66c   +0.0000
iter:  10 15:12:10    -8.092547  +0.48  -15.56c   -0.0000
iter:  11 15:13:26    -7.183117  +0.40  -15.53c   -0.0000
iter:  12 15:18:37    -9.111476  +0.28  -15.26c   -0.0000
iter:  13 15:20:01    -7.585301  +0.53  -15.47c   +0.0000
iter:  14 15:31:09    -7.888888  +0.17  -1.85    +0.0000
iter:  15 15:34:10    -7.712381  +0.28  -14.76c   -0.0000
iter:  16 15:36:21    -7.687544  +0.53  -15.03c   -0.0000
iter:  17 15:38:06    -8.830718  +0.27  -15.69c   -0.0000
iter:  18 15:39:49    -7.824168  +0.29  -14.71c   -0.0000
iter:  19 15:43:01    -8.738710  +0.72  -14.84c   -0.0000
iter:  20 15:44:08    -7.509792  +0.89  -15.43c   -0.0000
iter:  21 15:54:49    -7.880448  -0.06  -1.84    +0.0000
iter:  22 15:57:38    -8.320574  +0.17  -14.83c   +0.0000
iter:  23 15:58:45    -8.065506  +0.38  -15.16c   -0.0000
iter:  24 16:00:29    -8.606952  +0.58  -15.33c   -0.0000
iter:  25 16:02:11    -7.590860  +0.73  -15.22c   -0.0000
iter:  26 16:03:10    -7.658716  +0.73  -15.48c   -0.0000
iter:  27 16:05:29    -7.376052  +1.02  -15.60c   -0.0000
iter:  28 16:10:46    -8.355123  +0.42  -15.57c   -0.0000
iter:  29 16:11:51    -8.069349  +0.71  -15.07c   -0.0000
iter:  30 16:13:26    -6.629042  +1.09  -15.46c   -0.0000
iter:  31 16:14:59    -7.990363  +0.54  -15.35c   +0.0000
iter:  32 16:16:38    -8.035015  +0.84  -15.53c   -0.0000
iter:  33 16:18:09    -7.189885  +0.89  -15.30c   -0.0000
iter:  34 16:19:43    -7.172253  +0.82  -15.31c   -0.0000
iter:  35 16:21:17    -6.643691  +1.03  -15.41c   -0.0000
iter:  36 16:22:20    -8.410595  +0.67  -15.74c   -0.0000
iter:  37 16:25:30    -9.133409  +0.50  -15.44c   -0.0000
iter:  38 16:26:32    -7.086714  +1.05  -15.56c   -0.0000
iter:  39 16:27:36    -8.013873  +1.07  -15.21c   +0.0000
iter:  40 16:28:34    -6.558287  +1.29  -15.75c   -0.0000
iter:  41 16:31:16    -6.867606  +0.94  -15.33c   +0.0000
iter:  42 16:32:22    -5.905584  +1.27  -15.32c   +0.0000
iter:  43 16:34:12    -5.825399  +1.34  -15.59c   -0.0000
iter:  44 16:35:25    -4.498942  +0.91  -15.54c   -0.0000
iter:  45 16:37:27    -7.797353  +1.29  -15.43c   -0.0000
iter:  46 16:39:15    -7.974940  +1.12  -15.68c   -0.0000
iter:  47 16:40:49    -7.484382  +1.23  -15.36c   -0.0000
iter:  48 16:41:59    -7.865932  +1.12  -15.48c   -0.0000
iter:  49 16:43:13    -7.255686  +1.32  -15.71c   -0.0000
iter:  50 16:44:55    -7.557631  +2.02  -15.50c   +0.0000
iter:  51 16:46:02    -7.113869  +2.30  -15.29c   -0.0000
iter:  52 16:50:38    -7.607158  +2.22  -15.21c   -0.0000
iter:  53 16:59:26    -9.302904  +0.89  -1.78    +0.0000
iter:  54 17:01:57    -8.750915  +0.60  -14.99c   -0.0000
iter:  55 17:03:40    -6.532628  +2.36  -15.59c   -0.0000
iter:  56 17:05:03    -7.208383  +2.51  -15.39c   -0.0000
iter:  57 17:06:16    -3.359234  +2.93  -15.19c   -0.0000
iter:  58 17:07:22    -2.781015  +3.30  -15.48c   -0.0000
iter:  59 17:08:39    -4.012341  +3.01  -15.17c   -0.0000
iter:  60 17:10:39    -0.943649  +3.16  -15.22c   +0.0000
iter:  61 17:11:56    -7.729369  +2.68  -15.43c   -0.0000
iter:  62 17:13:30    -7.720547  +1.57  -14.78c   +0.0000
iter:  63 17:15:08    -3.852316  +2.99  -14.89c   -0.0000
iter:  64 17:16:34    -6.911788  +2.14  -15.14c   +0.0000
iter:  65 17:17:56    -4.937799  +2.70  -15.46c   -0.0000
iter:  66 17:19:13    -3.129237  +2.84  -15.42c   +0.0000
iter:  67 17:20:30    -4.781346  +2.65  -15.44c   -0.0000
iter:  68 17:21:53    -5.362225  +2.60  -15.33c   -0.0000
iter:  69 17:23:02    -2.947302  +3.00  -15.19c   -0.0000
iter:  70 17:24:21     0.134317  +3.32  -15.43c   -0.0000
iter:  71 17:26:35     6.807750  +3.58  -15.37c   -0.0000
iter:  72 17:28:22    -4.589838  +2.78  -14.97c   -0.0000
iter:  73 17:32:16    -6.894340  +2.41  -15.51c   -0.0000
iter:  74 17:34:09    -7.049641  +2.53  -15.22c   -0.0000
iter:  75 17:41:08    -4.344208  +3.00  -14.94c   -0.0000
iter:  76 17:42:31    -4.969039  +3.02  -15.51c   +0.0000
iter:  77 17:48:29    -6.143682  +2.53  -15.29c   -0.0000
iter:  78 17:52:50    -4.068935  +2.94  -15.49c   +0.0000
iter:  79 17:53:54     1.181146  +3.56  -15.25c   -0.0000
iter:  80 17:55:00    -7.339610  +2.83  -15.29c   -0.0000
iter:  81 17:58:23    -5.156432  +2.77  -15.48c   +0.0000
iter:  82 17:59:21    -6.197384  +2.87  -15.24c   -0.0000
iter:  83 18:00:21    -3.306347  +3.24  -15.56c   -0.0000
iter:  84 18:01:24     3.555990  +3.57  -15.48c   -0.0000
iter:  85 18:04:01     5.991515  +3.67  -15.45c   -0.0000
iter:  86 18:05:11    -6.866417  +2.77  -15.03c   -0.0000
iter:  87 18:07:28    -3.330196  +3.24  -15.38c   -0.0000
iter:  88 18:08:35    13.581534  +3.86  -15.57c   -0.0000
iter:  89 18:09:40    36.034171  +4.17  -15.30c   -0.0000
iter:  90 18:15:14    -6.456965  +2.74  -15.43c   -0.0000
iter:  91 18:18:50    12.977842  +3.86  -15.23c   -0.0000
iter:  92 18:20:09    48.120532  +4.28  -15.44c   -0.0000
iter:  93 18:22:37    23.672956  +4.03  -15.39c   +0.0000
iter:  94 18:23:41    77.566419  +4.47  -15.50c   -0.0000
iter:  95 18:24:39    81.404222  +4.47  -15.23c   +0.0000
iter:  96 18:30:20   133.958069  +4.65  -15.10c   -0.0000
iter:  97 18:31:19    84.815852  +4.46  -15.34c   +0.0000
iter:  98 18:36:41    29.257727  +4.01  -15.52c   -0.0000
iter:  99 18:38:10    -0.113698  +3.37  -15.09c   -0.0000
iter: 100 18:39:09    64.875291  +4.32  -15.31c   +0.0000
iter: 101 18:40:19   169.067392  +4.68  -15.49c   +0.0000
iter: 102 18:41:23   198.971798  +4.72  -15.47c   +0.0000
iter: 103 18:42:49    23.481749  +3.84  -14.78c   -0.0000
iter: 104 18:44:00    61.719268  +4.17  -15.23c   -0.0000
iter: 105 18:45:15   110.062048  +4.39  -15.36c   +0.0000
iter: 106 18:46:22   429.277297  +4.94  -15.28c   -0.0000
iter: 107 18:47:43    85.032442  +4.20  -14.34c   +0.0000
iter: 108 18:48:42    87.538507  +4.19  -15.21c   -0.0000
iter: 109 18:49:45   221.048087  +4.55  -15.25c   -0.0000
iter: 110 18:50:42   149.285377  +4.36  -15.27c   -0.0000
iter: 111 18:51:45   218.875338  +4.50  -15.56c   -0.0000
iter: 112 18:57:22   109.269005  +4.26  -15.42c   -0.0000
iter: 113 18:58:35    66.074965  +4.07  -15.49c   -0.0000
iter: 114 18:59:32    34.617567  +3.78  -15.10c   -0.0000
iter: 115 19:00:33   100.251329  +4.16  -15.51c   -0.0000
iter: 116 19:01:39    10.785470  +3.62  -15.30c   +0.0000
iter: 117 19:04:10    68.427552  +4.06  -15.47c   -0.0000
iter: 118 19:05:47     3.881926  +3.31  -14.78c   -0.0000
iter: 119 19:07:06    56.990872  +4.17  -15.53c   -0.0000
iter: 120 19:09:29   957.667508  +5.06  -15.30c   -0.0000
iter: 121 19:11:08   225.723195  +4.54  -15.45c   +0.0000
iter: 122 19:12:26   129.343624  +4.34  -15.69c   +0.0000
iter: 123 19:14:48    32.265566  +3.81  -15.18c   +0.0000
iter: 124 19:16:06    37.768276  +4.04  -15.11c   -0.0000
iter: 125 19:18:14   207.273066  +4.43  -15.50c   -0.0000
iter: 126 19:19:25    73.432077  +4.02  -15.17c   +0.0000
iter: 127 19:20:57    70.043598  +4.01  -15.28c   -0.0000
iter: 128 19:22:04   151.699463  +4.30  -15.19c   -0.0000
iter: 129 19:26:00   125.000799  +4.25  -15.23c   -0.0000
iter: 130 19:27:27   198.992476  +4.55  -15.32c   -0.0000
iter: 131 19:30:24    70.800446  +4.07  -15.02c   -0.0000
iter: 132 19:31:47   219.996268  +4.49  -15.17c   -0.0000
iter: 133 19:33:04     9.513349  +3.52  -14.43c   -0.0000
iter: 134 19:34:24  1293.520538  +5.06  -15.36c   -0.0000
iter: 135 19:36:58   577.104554  +4.85  -15.24c   -0.0000
iter: 136 19:38:37    82.881757  +4.16  -15.03c   -0.0000
iter: 137 19:40:34    -0.460499  +3.02  -14.92c   +0.0000
iter: 138 19:41:46    89.622688  +4.17  -15.44c   +0.0000
iter: 139 19:45:27   200.388308  +4.54  -14.71c   -0.0000
iter: 140 19:49:17   161.569641  +4.34  -14.82c   -0.0000
iter: 141 19:51:06     4.252868  +2.97  -14.53c   +0.0000
iter: 142 19:52:31    36.351314  +4.06  -14.88c   +0.0000
iter: 143 19:53:46     3.445960  +3.30  -15.13c   -0.0000
iter: 144 19:54:49    42.011946  +4.06  -15.49c   -0.0000
iter: 145 19:59:27   914.177760  +5.04  -14.92c   +0.0000
iter: 146 20:01:35   143.926501  +4.32  -14.99c   -0.0000
iter: 147 20:02:46   659.722216  +4.91  -15.39c   +0.0000
iter: 148 20:13:46    -8.562233  +2.68  -2.62    -0.0000
iter: 149 20:19:51   -14.397967  +1.82  -2.64    -0.0000
iter: 150 20:24:59   -16.658251  +1.31  -5.02c   +0.0000
iter: 151 20:27:27   -17.131101  +1.60  -5.72c   +0.0000
iter: 152 20:29:26   -17.037971  +1.99  -5.32c   +0.0000
iter: 153 20:31:32   -17.292719  +1.09  -5.79c   +0.0000
iter: 154 20:33:13   -17.334210  +0.18  -6.03c   +0.0000
iter: 155 20:34:56   -17.339684  +0.07  -4.76c   +0.0000
iter: 156 20:36:49   -17.345018  -0.45  -3.54    +0.0000
iter: 157 20:38:28   -17.341401  +0.25  -4.22c   +0.0000
iter: 158 20:39:23   -17.346210  -1.31  -5.97c   +0.0000
iter: 159 20:40:19   -17.346383  -2.45  -6.17c   +0.0000
iter: 160 20:41:44   -17.346422c -2.25  -6.01c   +0.0000
iter: 161 20:42:44   -17.346424c -1.97  -5.87c   +0.0000
iter: 162 20:43:36   -17.346425c -1.93  -5.68c   +0.0000
iter: 163 20:44:19   -17.346457c -3.76  -6.19c   +0.0000
iter: 164 20:44:56   -17.346458c -4.00  -6.16c   +0.0000
iter: 165 20:45:57   -17.346459c -4.03  -5.82c   +0.0000
iter: 166 20:47:00   -17.346458c -3.19  -5.86c   +0.0000
iter: 167 20:47:32   -17.346459c -3.65  -6.14c   +0.0000
iter: 168 20:48:23   -17.346460c -5.21  -5.59c   +0.0000
iter: 169 20:48:57   -17.346460c -5.45  -7.54c   +0.0000
iter: 170 20:49:32   -17.346460c -5.50  -7.01c   +0.0000
iter: 171 20:50:06   -17.346460c -7.13c -7.06c   +0.0000

Occupied states converged after 523 KS and 642 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  20:50:07   39.748671     3.4e+04
iter:   2  20:50:09   47.966479     2.5e+04
iter:   3  20:50:10   51.309290     1.4e+04
iter:   4  20:50:12   50.189909     8.4e+03
iter:   5  20:50:13   47.791838     9.7e+03
iter:   6  20:50:15   46.032834     1.3e+04
iter:   7  20:50:16   43.790618     2.6e+04
iter:   8  20:50:18   43.823752     4.0e+04
iter:   9  20:50:20   45.494591     5.5e+04
iter:  10  20:50:21   48.887080     6.8e+04
iter:  11  20:50:23   54.657204     8.0e+04
iter:  12  20:50:24   64.517359     9.1e+04
iter:  13  20:50:26   83.412897     1.0e+05
iter:  14  20:50:27  112.097992     1.0e+05
iter:  15  20:50:29  143.066897     1.0e+05
iter:  16  20:50:31  143.160520     6.9e+04
iter:  17  20:50:32  141.885781     3.9e+04
iter:  18  20:50:34  138.609298     1.8e+04
iter:  19  20:50:35  136.085611     1.1e+04
iter:  20  20:50:37  131.082276     9.3e+03
iter:  21  20:50:38  127.600129     1.1e+04
iter:  22  20:50:40  127.869558     1.0e+04
iter:  23  20:50:42  126.703902     1.1e+04
iter:  24  20:50:43  119.990924     1.6e+04
iter:  25  20:50:45  115.723854     2.4e+04
iter:  26  20:50:46  114.497183     3.3e+04
iter:  27  20:50:48  115.561893     4.5e+04
iter:  28  20:50:49  118.293772     5.7e+04
iter:  29  20:50:51  121.636732     7.0e+04
iter:  30  20:50:52  126.116210     8.0e+04
iter:  31  20:50:54  132.499028     8.5e+04
iter:  32  20:50:56  139.349339     8.3e+04
iter:  33  20:50:57  145.048533     7.6e+04
iter:  34  20:50:59  149.037494     6.6e+04
iter:  35  20:51:00  151.995730     5.8e+04
iter:  36  20:51:02  154.860307     5.3e+04
iter:  37  20:51:03  158.875572     5.3e+04
iter:  38  20:51:05  166.021305     6.0e+04
iter:  39  20:51:07  178.106816     7.3e+04
iter:  40  20:51:08  193.999447     9.1e+04
iter:  41  20:51:10  215.164948     1.1e+05
iter:  42  20:51:11  245.014944     1.5e+05
iter:  43  20:51:13  262.113299     1.7e+04
iter:  44  20:51:14  270.523071     1.7e+04
iter:  45  20:51:16  278.415610     2.1e+04
iter:  46  20:51:18  285.505428     2.6e+04
iter:  47  20:51:19  291.833827     3.3e+04
iter:  48  20:51:21  298.194882     4.0e+04
iter:  49  20:51:22  305.188494     4.6e+04
iter:  50  20:51:24  313.801191     4.9e+04
iter:  51  20:51:25  325.817930     4.9e+04
iter:  52  20:51:27  342.208414     4.9e+04
iter:  53  20:51:29  364.239097     5.2e+04
iter:  54  20:51:30  389.933904     5.7e+04
iter:  55  20:51:32  418.199290     6.4e+04
iter:  56  20:51:33  446.308029     7.3e+04
iter:  57  20:51:35  474.594182     8.5e+04
iter:  58  20:51:36  501.792073     9.8e+04
iter:  59  20:51:38  528.170953     1.1e+05
iter:  60  20:51:40  553.103452     1.3e+05
iter:  61  20:51:41  575.969141     1.4e+05
iter:  62  20:51:43  597.107580     1.5e+05
iter:  63  20:51:44  617.107119     1.6e+05
iter:  64  20:51:46  637.036017     1.6e+05
iter:  65  20:51:47  657.686530     1.6e+05
iter:  66  20:51:49  678.449059     1.6e+05
iter:  67  20:51:51  699.962178     1.6e+05
iter:  68  20:51:52  722.170511     1.7e+05
iter:  69  20:51:54  745.324804     1.7e+05
iter:  70  20:51:55  769.987321     1.8e+05
iter:  71  20:51:57  796.198805     1.9e+05
iter:  72  20:51:58  824.676556     2.1e+05
iter:  73  20:52:00  855.856671     2.3e+05
iter:  74  20:52:02  890.492912     2.5e+05
iter:  75  20:52:03  929.255609     2.7e+05
iter:  76  20:52:05  972.296382     3.0e+05
iter:  77  20:52:06 1019.672226     3.3e+05
iter:  78  20:52:08 1071.102524     3.5e+05
iter:  79  20:52:09 1126.087959     3.8e+05
iter:  80  20:52:11 1184.365572     4.1e+05
iter:  81  20:52:12 1245.583906     4.4e+05
iter:  82  20:52:14 1309.407084     4.7e+05
iter:  83  20:52:16 1375.792916     5.1e+05
iter:  84  20:52:17 1444.791686     5.5e+05
iter:  85  20:52:19 1516.732219     5.9e+05
iter:  86  20:52:20 1592.203239     6.4e+05
iter:  87  20:52:22 1671.331145     6.9e+05
iter:  88  20:52:23 1754.341186     7.4e+05
iter:  89  20:52:25 1840.699831     7.8e+05
iter:  90  20:52:27 1929.852115     8.1e+05
iter:  91  20:52:28 2020.733314     8.4e+05
iter:  92  20:52:30 2112.348734     8.5e+05
iter:  93  20:52:31 2203.627855     8.5e+05
iter:  94  20:52:33 2293.685282     8.4e+05
iter:  95  20:52:34 2381.677969     8.2e+05
iter:  96  20:52:36 2451.781620     7.9e+05
iter:  97  20:52:38 2511.955604     7.7e+05
iter:  98  20:52:39 2574.070409     7.5e+05
iter:  99  20:52:41 2637.514683     7.2e+05
iter: 100  20:52:42 2701.716608     6.9e+05
iter: 101  20:52:44 2763.036150     6.2e+05
iter: 102  20:52:45 2815.258934     5.8e+05
iter: 103  20:52:47 2865.180559     5.4e+05
iter: 104  20:52:48 2907.870468     2.7e+05
iter: 105  20:52:50 2933.100799     2.8e+05
iter: 106  20:52:52 2960.329384     2.9e+05
iter: 107  20:52:53 2989.723328     3.0e+05
iter: 108  20:52:55 3021.890590     3.2e+05
iter: 109  20:52:56 3056.945466     3.4e+05
iter: 110  20:52:58 3095.602997     3.6e+05
iter: 111  20:52:59 3137.662554     3.9e+05
iter: 112  20:53:01 3183.968882     4.1e+05
iter: 113  20:53:03 3227.781527     3.9e+05
iter: 114  20:53:04 3266.851959     4.1e+05
iter: 115  20:53:06 3308.552319     4.4e+05
iter: 116  20:53:07 3355.659802     4.8e+05
iter: 117  20:53:09 3405.747799     5.2e+05
iter: 118  20:53:10 3464.847417     5.6e+05
iter: 119  20:53:12 3525.952121     6.0e+05
iter: 120  20:53:14 3600.964646     6.5e+05
iter: 121  20:53:15 3674.987835     6.9e+05
iter: 122  20:53:17 3749.964046     4.2e+05
iter: 123  20:53:18 3780.816772     4.4e+05
iter: 124  20:53:20 3825.008514     4.6e+05
iter: 125  20:53:21 3870.842934     4.7e+05
iter: 126  20:53:23 3926.301169     4.8e+05
iter: 127  20:53:25 3978.013522     4.7e+05
iter: 128  20:53:26 4033.588256     4.5e+05
iter: 129  20:53:28 4079.918685     4.3e+05
iter: 130  20:53:29 4127.575998     4.0e+05
iter: 131  20:53:31 4165.041581     3.8e+05
iter: 132  20:53:32 4194.120834     3.7e+05
iter: 133  20:53:34 4216.493888     3.8e+05
iter: 134  20:53:35 4234.827136     4.1e+05
iter: 135  20:53:37 4255.079228     3.1e+05
iter: 136  20:53:39 4263.118340     3.5e+05
iter: 137  20:53:40 4277.704078     3.9e+05
iter: 138  20:53:42 4298.694775     4.4e+05
iter: 139  20:53:43 4330.966448     5.0e+05
iter: 140  20:53:45 4368.772512     5.6e+05
iter: 141  20:53:47 4424.271077     6.2e+05
iter: 142  20:53:48 4481.505234     6.8e+05
iter: 143  20:53:50 4567.861747     7.2e+05
iter: 144  20:53:51 4643.619163     7.6e+05
iter: 145  20:53:53 4763.778767     7.7e+05
iter: 146  20:53:54 4875.554930     7.7e+05
iter: 147  20:53:56 4994.483872     7.5e+05
iter: 148  20:53:57 5103.622171     7.2e+05
iter: 149  20:53:59 5218.697830     6.7e+05
iter: 150  20:54:01 5326.861531     6.1e+05
iter: 151  20:54:02 5439.087920     5.1e+05
iter: 152  20:54:04 5543.368396     3.9e+05
iter: 153  20:54:05 5640.246607     2.5e+05
iter: 154  20:54:07 5682.365539     9.7e+04
iter: 155  20:54:08 5687.310628     9.1e+04
iter: 156  20:54:10 5689.486003     8.8e+04
iter: 157  20:54:12 5698.067781     3.4e+04
iter: 158  20:54:13 5707.773493     3.2e+04
iter: 159  20:54:15 5706.095488     3.2e+04
iter: 160  20:54:16 5707.951817     3.2e+04
iter: 161  20:54:18 5714.650981     3.1e+04
iter: 162  20:54:19 5721.678269     3.0e+04
iter: 163  20:54:21 5740.013776     2.8e+04
iter: 164  20:54:23 5757.392165     2.8e+04
iter: 165  20:54:24 5773.721765     2.8e+04
iter: 166  20:54:26 5789.344619     2.8e+04
iter: 167  20:54:27 5804.623444     2.8e+04
iter: 168  20:54:29 5816.740717     2.7e+04
iter: 169  20:54:30 5824.386509     2.7e+04
iter: 170  20:54:32 5831.071317     2.5e+04
iter: 171  20:54:34 5840.845382     2.3e+04
iter: 172  20:54:35 5851.373210     2.0e+04
iter: 173  20:54:37 5855.475543     1.9e+04
iter: 174  20:54:38 5858.186941     1.9e+04
iter: 175  20:54:40 5864.752704     1.8e+04
iter: 176  20:54:41 5866.110115     1.7e+04
iter: 177  20:54:43 5866.047318     1.7e+04
iter: 178  20:54:45 5869.874411     1.7e+04
iter: 179  20:54:46 5873.319958     1.7e+04
iter: 180  20:54:48 5878.707344     1.6e+04
iter: 181  20:54:49 5895.651584     1.6e+04
iter: 182  20:54:51 5911.619177     1.6e+04
iter: 183  20:54:52 5924.893185     1.6e+04
iter: 184  20:54:54 5938.074823     1.6e+04
iter: 185  20:54:56 5949.177019     1.4e+04
iter: 186  20:54:57 5955.457837     1.3e+04
iter: 187  20:54:59 5957.899230     1.2e+04
iter: 188  20:55:00 5959.801085     1.0e+04
iter: 189  20:55:02 5961.351557     8.8e+03
iter: 190  20:55:03 5962.086687     8.0e+03
iter: 191  20:55:05 5962.192971     7.7e+03
iter: 192  20:55:07 5962.595809     7.5e+03
iter: 193  20:55:08 5963.694310     7.3e+03
iter: 194  20:55:10 5964.500874     7.2e+03
iter: 195  20:55:11 5966.360178     7.0e+03
iter: 196  20:55:13 5968.007658     7.0e+03
iter: 197  20:55:14 5969.941229     6.9e+03
iter: 198  20:55:16 5978.011998     6.8e+03
iter: 199  20:55:17 5983.839688     6.7e+03
iter: 200  20:55:19 5988.625514     6.6e+03
iter: 201  20:55:21 5998.290863     6.5e+03
iter: 202  20:55:22 6007.065982     6.7e+03
iter: 203  20:55:24 6011.847264     6.8e+03
iter: 204  20:55:25 6017.103916     6.9e+03
iter: 205  20:55:27 6020.373068     6.7e+03
iter: 206  20:55:29 6020.067420     6.2e+03
iter: 207  20:55:30 6019.825387     5.8e+03
iter: 208  20:55:32 6019.809761     5.5e+03
iter: 209  20:55:33 6020.960765     5.1e+03
iter: 210  20:55:35 6021.417994     4.9e+03
iter: 211  20:55:36 6022.050828     4.8e+03
iter: 212  20:55:38 6023.101171     4.7e+03
iter: 213  20:55:40 6025.753809     4.5e+03
iter: 214  20:55:41 6028.202500     4.3e+03
iter: 215  20:55:43 6031.477099     4.1e+03
iter: 216  20:55:44 6035.705561     4.1e+03
iter: 217  20:55:46 6041.110573     4.7e+03
iter: 218  20:55:47 6041.468442     4.4e+03
iter: 219  20:55:49 6041.927246     4.3e+03
iter: 220  20:55:50 6042.881940     4.2e+03
iter: 221  20:55:52 6045.216921     4.2e+03
iter: 222  20:55:54 6046.762326     4.1e+03
iter: 223  20:55:55 6048.208778     4.0e+03
iter: 224  20:55:57 6050.502026     3.8e+03
iter: 225  20:55:58 6055.731699     3.4e+03
iter: 226  20:56:00 6058.434317     3.2e+03
iter: 227  20:56:01 6063.133214     2.9e+03
iter: 228  20:56:03 6068.064051     2.9e+03
iter: 229  20:56:05 6073.656138     3.0e+03
iter: 230  20:56:06 6077.131935     3.4e+03
iter: 231  20:56:08 6078.232216     3.4e+03
iter: 232  20:56:09 6079.316272     3.3e+03
iter: 233  20:56:11 6081.053730     3.1e+03
iter: 234  20:56:12 6082.924281     2.8e+03
iter: 235  20:56:14 6083.250907     2.7e+03
iter: 236  20:56:16 6083.487272     2.5e+03
iter: 237  20:56:17 6084.737970     2.1e+03
iter: 238  20:56:19 6086.151394     1.8e+03
iter: 239  20:56:20 6086.923526     1.7e+03
iter: 240  20:56:22 6087.233962     1.7e+03
iter: 241  20:56:23 6087.719227     1.6e+03
iter: 242  20:56:25 6089.021462     1.7e+03
iter: 243  20:56:27 6089.063633     1.6e+03
iter: 244  20:56:28 6089.304132     1.6e+03
iter: 245  20:56:30 6089.995574     1.6e+03
iter: 246  20:56:31 6091.060665     1.7e+03
iter: 247  20:56:33 6093.175665     1.8e+03
iter: 248  20:56:34 6094.021662     1.8e+03
iter: 249  20:56:36 6095.347584     1.8e+03
iter: 250  20:56:38 6097.895161     1.6e+03
iter: 251  20:56:39 6101.595096     1.9e+03
iter: 252  20:56:41 6101.498880     1.6e+03
iter: 253  20:56:42 6101.920169     1.5e+03
iter: 254  20:56:44 6103.814564     1.5e+03
iter: 255  20:56:45 6105.705875     1.4e+03
iter: 256  20:56:47 6107.958508     1.6e+03
iter: 257  20:56:49 6108.233350     1.5e+03
iter: 258  20:56:50 6108.438988     1.4e+03
iter: 259  20:56:52 6109.196491     1.4e+03
iter: 260  20:56:53 6110.068553     1.3e+03
iter: 261  20:56:55 6110.898701     1.3e+03
iter: 262  20:56:56 6110.766433     1.2e+03
iter: 263  20:56:58 6110.827515     1.2e+03
iter: 264  20:57:00 6111.356136     1.1e+03
iter: 265  20:57:01 6112.164810     1.1e+03
iter: 266  20:57:03 6112.496219     1.1e+03
iter: 267  20:57:04 6113.161586     1.1e+03
iter: 268  20:57:06 6113.647058     1.3e+03
iter: 269  20:57:07 6114.166777     1.6e+03
iter: 270  20:57:09 6114.213256     1.6e+03
iter: 271  20:57:10 6114.303037     1.5e+03
iter: 272  20:57:12 6114.518806     1.4e+03
iter: 273  20:57:14 6114.873757     1.4e+03
iter: 274  20:57:15 6116.020806     1.2e+03
iter: 275  20:57:17 6116.289391     1.1e+03
iter: 276  20:57:18 6116.484407     1.1e+03
iter: 277  20:57:20 6117.077929     1.0e+03
iter: 278  20:57:21 6117.755026     1.0e+03
iter: 279  20:57:23 6118.121667     1.0e+03
iter: 280  20:57:25 6118.262254     1.0e+03
iter: 281  20:57:26 6118.493966     1.0e+03
iter: 282  20:57:28 6119.058559     9.6e+02
iter: 283  20:57:29 6119.309939     9.3e+02
iter: 284  20:57:31 6119.721784     8.8e+02
iter: 285  20:57:32 6120.168770     8.5e+02
iter: 286  20:57:34 6121.372032     8.2e+02
iter: 287  20:57:36 6122.055014     7.8e+02
iter: 288  20:57:37 6122.554930     7.6e+02
iter: 289  20:57:39 6123.157199     7.6e+02
iter: 290  20:57:40 6124.095894     7.6e+02
iter: 291  20:57:42 6124.915115     8.0e+02
iter: 292  20:57:43 6125.233246     7.9e+02
iter: 293  20:57:45 6125.504507     7.7e+02
iter: 294  20:57:47 6126.496878     7.3e+02
iter: 295  20:57:48 6127.683869     8.1e+02
iter: 296  20:57:50 6127.453945     6.9e+02
iter: 297  20:57:51 6127.517780     6.6e+02
iter: 298  20:57:53 6128.002937     6.1e+02
iter: 299  20:57:54 6128.608019     6.0e+02
iter: 300  20:57:56 6129.548287     7.2e+02
iter: 301  20:57:58 6129.600433     6.7e+02
iter: 302  20:57:59 6129.776943     6.5e+02
iter: 303  20:58:01 6130.188000     6.6e+02
iter: 304  20:58:02 6131.056650     7.9e+02
iter: 305  20:58:04 6131.144950     7.4e+02
iter: 306  20:58:05 6131.259945     7.3e+02
iter: 307  20:58:07 6131.709438     7.5e+02
iter: 308  20:58:09 6132.230004     7.6e+02
iter: 309  20:58:10 6133.220805     8.8e+02
iter: 310  20:58:12 6133.228083     7.9e+02
iter: 311  20:58:13 6133.317079     7.5e+02
iter: 312  20:58:15 6133.728989     7.3e+02
iter: 313  20:58:16 6134.299471     7.4e+02
iter: 314  20:58:18 6134.664600     7.6e+02
iter: 315  20:58:20 6134.757081     7.5e+02
iter: 316  20:58:21 6135.097624     7.6e+02
iter: 317  20:58:23 6135.445154     7.7e+02
iter: 318  20:58:24 6135.555880     7.6e+02
iter: 319  20:58:26 6136.082702     7.8e+02
iter: 320  20:58:27 6136.398175     7.9e+02
iter: 321  20:58:29 6136.610547     7.9e+02
iter: 322  20:58:30 6137.290285     8.2e+02
iter: 323  20:58:32 6137.593158     8.6e+02
iter: 324  20:58:34 6137.607524     8.3e+02
iter: 325  20:58:35 6137.732059     8.2e+02
iter: 326  20:58:37 6137.972405     8.1e+02
iter: 327  20:58:38 6138.292957     8.0e+02
iter: 328  20:58:40 6138.885194     8.2e+02
iter: 329  20:58:41 6138.862244     7.7e+02
iter: 330  20:58:43 6138.902113     7.6e+02
iter: 331  20:58:45 6139.231086     7.2e+02
iter: 332  20:58:46 6139.673510     7.0e+02
iter: 333  20:58:48 6139.995793     7.0e+02

Unoccupied orbitals did not converge after 333 iterations

Converged after 171 iterations.

Dipole moment: (-0.000001, 0.004203, -0.352955) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.000001)
   1 H  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000,  0.000005)
   3 H  ( 0.000000,  0.000000, -0.000005)

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

Kinetic:        +14.119937
Potential:      -16.581436
External:        +0.000000
XC:             -17.167179
Entropy (-ST):   +0.000000
Local:           +0.251615
SIC:             +2.030603
--------------------------
Free energy:    -17.346460
Extrapolated:   -17.346460

Spin contamination: 0.000019 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -28.08313    1.00000    -28.08313    1.00000
    1    -17.59722    1.00000    -17.59713    1.00000
    2    -17.59663    1.00000    -17.59671    1.00000
    3    -11.77785    1.00000    -11.77786    1.00000
    4   3061.15096    0.00000   3065.29771    0.00000
    5   3070.06957    0.00000   3070.18826    0.00000
    6   3072.97509    0.00000   3071.83792    0.00000
    7   3075.18764    0.00000   3072.30728    0.00000
    8   3076.28878    0.00000   3076.35233    0.00000
    9   3077.37649    0.00000   3076.92773    0.00000
   10   3079.65554    0.00000   3078.45461    0.00000
   11   3080.53085    0.00000   3079.01797    0.00000
   12   3081.74881    0.00000   3079.98523    0.00000
   13   3082.51106    0.00000   3081.41812    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -20.46034    1.00000    1    -20.45961    1.00000
    3    -20.45824    1.00000    0    -20.45895    1.00000
    2    -20.34362    1.00000    2    -20.34362    1.00000
    1    -13.79263    1.00000    3    -13.79265    1.00000
   13   3071.10469    0.00000    7   3068.89111    0.00000
    4   3074.38862    0.00000    6   3071.97352    0.00000
    8   3074.55326    0.00000   13   3074.01827    0.00000
    9   3074.84966    0.00000    5   3075.08862    0.00000
   12   3076.39584    0.00000   11   3075.43896    0.00000
    5   3076.81926    0.00000    9   3076.59494    0.00000
    7   3076.94636    0.00000   10   3076.68766    0.00000
    6   3076.99166    0.00000   12   3077.12486    0.00000
   11   3077.52421    0.00000    4   3077.47364    0.00000
   10   3077.92125    0.00000    8   3078.49558    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.780416 -10.001361  -0.220945    1.000  1.000
band:   1    8.460266  -8.828036  -0.367770    1.000  1.000
band:   2    9.733091  -9.938723  -0.205633    1.000  1.000
band:   3    9.779784 -10.000738  -0.220955    1.000  1.000
---------------------------------------------------------
Total       37.753556 -38.768858  -1.015302


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.779995 -10.000948  -0.220952    1.000  1.000
band:   1    9.780197 -10.001144  -0.220947    1.000  1.000
band:   2    9.733095  -9.938726  -0.205632    1.000  1.000
band:   3    8.460270  -8.828040  -0.367770    1.000  1.000
---------------------------------------------------------
Total       37.753557 -38.768858  -1.015301


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.086     0.086   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.356     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:                                0.043     0.043   0.0% |
 Hartree integrate/restrict:                 0.053     0.053   0.0% |
 Poisson:                                    0.245     0.017   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.032     0.032   0.0% |
  Communicate to 1D:                         0.040     0.040   0.0% |
  Communicate to 2D:                         0.037     0.037   0.0% |
  FFT 1D:                                    0.026     0.026   0.0% |
  FFT 2D:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 0.998     0.998   0.0% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               24202.769    81.327   0.3% |
 Apply hamiltonian:                          0.170     0.170   0.0% |
 Direct Minimisation step:               24114.723   141.481   0.6% |
  Get Search Direction:                    540.223   540.223   2.2% ||
  Gradient unoccupied orbitals:            119.863    52.938   0.2% |
   Apply hamiltonian:                       39.635    39.635   0.2% |
   Orthonormalize:                          27.290     0.081   0.0% |
    calc_s_matrix:                           5.266     5.266   0.0% |
    inverse-cholesky:                        1.183     1.183   0.0% |
    projections:                             0.040     0.040   0.0% |
    rotate_psi_s:                           20.720    20.720   0.1% |
  Inner loop:                            23296.288   710.408   2.9% ||
   Density:                                 27.198     0.007   0.0% |
    Atomic density matrices:                 4.537     4.537   0.0% |
    Mix:                                    16.787    16.787   0.1% |
    Multipole moments:                       0.819     0.819   0.0% |
    Pseudo density:                          5.049     5.041   0.0% |
     Symmetrize density:                     0.007     0.007   0.0% |
   Energy and gradients:                 15141.826   245.430   1.0% |
    KS e/g grid calculations:             1163.430   101.161   0.4% |
     Apply hamiltonian:                   1062.269  1062.269   4.4% |-|
    SIC e/g grid calculations:           13557.335   265.087   1.1% |
     Get Pseudo Potential:               11248.555 11248.555  46.3% |------------------|
     PAW:                                 2043.692  2043.692   8.4% |--|
    Unitary gradients:                     175.631   175.631   0.7% |
   Hamiltonian:                            393.511     0.768   0.0% |
    Atomic:                                  0.057     0.056   0.0% |
     XC Correction:                          0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:           0.072     0.072   0.0% |
    Communicate:                            10.915    10.915   0.0% |
    Hartree integrate/restrict:             14.496    14.496   0.1% |
    New Kinetic Energy:                     18.178    18.178   0.1% |
    Poisson:                                66.778     3.309   0.0% |
     Communicate from 1D:                   10.966    10.966   0.0% |
     Communicate from 2D:                   10.253    10.253   0.0% |
     Communicate to 1D:                     10.271    10.271   0.0% |
     Communicate to 2D:                     11.274    11.274   0.0% |
     FFT 1D:                                 6.660     6.660   0.0% |
     FFT 2D:                                14.045    14.045   0.1% |
    XC 3D grid:                            280.319   280.319   1.2% |
    vbar:                                    1.929     1.929   0.0% |
   Unitary matrix:                           2.254     2.254   0.0% |
   Update Kohn-Sham energy:               7021.070     0.207   0.0% |
    Density:                               443.336     0.110   0.0% |
     Atomic density matrices:               66.897    66.897   0.3% |
     Mix:                                  280.362   280.362   1.2% |
     Multipole moments:                      4.679     4.679   0.0% |
     Pseudo density:                        91.288    91.183   0.4% |
      Symmetrize density:                    0.105     0.105   0.0% |
    Hamiltonian:                          6577.527    12.920   0.1% |
     Atomic:                                 0.981     0.965   0.0% |
      XC Correction:                         0.016     0.016   0.0% |
     Calculate atomic Hamiltonians:          1.226     1.226   0.0% |
     Communicate:                          180.804   180.804   0.7% |
     Hartree integrate/restrict:           245.029   245.029   1.0% |
     New Kinetic Energy:                   305.029   305.029   1.3% ||
     Poisson:                             1120.571    55.092   0.2% |
      Communicate from 1D:                 182.686   182.686   0.8% |
      Communicate from 2D:                 171.815   171.815   0.7% |
      Communicate to 1D:                   170.799   170.799   0.7% |
      Communicate to 2D:                   189.891   189.891   0.8% |
      FFT 1D:                              111.975   111.975   0.5% |
      FFT 2D:                              238.313   238.313   1.0% |
     XC 3D grid:                          4678.431  4678.431  19.3% |-------|
     vbar:                                  32.537    32.537   0.1% |
   projections:                              0.021     0.021   0.0% |
  Orthonormalize:                           16.868     0.055   0.0% |
   calc_s_matrix:                            3.075     3.075   0.0% |
   inverse-cholesky:                         2.488     2.488   0.0% |
   projections:                              0.027     0.027   0.0% |
   rotate_psi_s:                            11.224    11.224   0.0% |
 Inner loop:                                 4.983     0.719   0.0% |
  Energy and gradients:                      3.114     0.046   0.0% |
   KS e/g grid calculations:                 0.189     0.020   0.0% |
    Apply hamiltonian:                       0.169     0.169   0.0% |
   SIC e/g grid calculations:                2.847     0.062   0.0% |
    Get Pseudo Potential:                    2.317     2.317   0.0% |
    PAW:                                     0.467     0.467   0.0% |
   Unitary gradients:                        0.033     0.033   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.149     0.000   0.0% |
   Density:                                  0.090     0.000   0.0% |
    Atomic density matrices:                 0.016     0.016   0.0% |
    Mix:                                     0.052     0.052   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.059     0.003   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.031     0.031   0.0% |
    Hartree integrate/restrict:              0.044     0.044   0.0% |
    New Kinetic Energy:                      0.049     0.049   0.0% |
    Poisson:                                 0.194     0.012   0.0% |
     Communicate from 1D:                    0.031     0.031   0.0% |
     Communicate from 2D:                    0.030     0.030   0.0% |
     Communicate to 1D:                      0.028     0.028   0.0% |
     Communicate to 2D:                      0.031     0.031   0.0% |
     FFT 1D:                                 0.020     0.020   0.0% |
     FFT 2D:                                 0.043     0.043   0.0% |
    XC 3D grid:                              0.732     0.732   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.120     0.000   0.0% |
  Orthonormalize:                            0.120     0.000   0.0% |
   calc_s_matrix:                            0.020     0.020   0.0% |
   inverse-cholesky:                         0.017     0.017   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.082     0.082   0.0% |
 SIC e/g grid calculations:                  1.445     0.053   0.0% |
  Get Pseudo Potential:                      1.160     1.160   0.0% |
  PAW:                                       0.232     0.232   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      70.474    70.474   0.3% |
-------------------------------------------------------------------
Total:                                             24274.685 100.0%

Memory usage: 5.66 GiB
Date: Fri Aug 25 20:58:57 2023
