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

User:   aes38@compute-59
Date:   Thu Aug 17 18:06:23 2023
Arch:   x86_64
Pid:    414380
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/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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: 331.36 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: 409.92 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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 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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  18:07:52    0.000000     3.480080     3.480080      3.4e+01      1.2e+00
iter:   2  18:08:04    0.000000     3.179286     3.179286      3.5e+00      8.5e-01
iter:   3  18:08:16    0.000000     2.872720     2.872720      8.8e-01      4.8e-01
iter:   4  18:08:28    0.000000     2.811782     2.811782      1.7e+00      5.0e-01
iter:   5  18:08:54    0.000000     2.712188     2.712188      1.3e+00      4.0e-01
iter:   6  18:09:06    0.000000     2.654291     2.654291      2.0e+00      4.5e-01
iter:   7  18:09:18    0.000000     2.629680     2.629680      2.8e+00      3.6e-01
iter:   8  18:09:30    0.000000     2.590531     2.590531      1.2e+00      2.1e-01
iter:   9  18:09:43    0.000000     2.578793     2.578793      3.6e-01      8.9e-02
iter:  10  18:09:55    0.000000     2.572444     2.572444      1.4e-01      6.8e-02
iter:  11  18:10:07    0.000000     2.570439     2.570439      1.3e-01      5.9e-02
iter:  12  18:10:20    0.000000     2.568866     2.568866      1.2e-01      4.0e-02
iter:  13  18:10:32    0.000000     2.567163     2.567163      1.3e-01      4.7e-02
iter:  14  18:10:57    0.000000     2.563623     2.563623      2.5e-01      9.6e-02
iter:  15  18:11:22    0.000000     2.561594     2.561594      2.2e-01      8.4e-02
iter:  16  18:11:34    0.000000     2.559435     2.559435      1.3e-01      5.6e-02
iter:  17  18:11:46    0.000000     2.558488     2.558488      8.5e-02      3.0e-02
iter:  18  18:11:58    0.000000     2.557885     2.557885      4.7e-02      1.6e-02
iter:  19  18:12:11    0.000000     2.557701     2.557701      4.3e-02      1.5e-02
iter:  20  18:12:23    0.000000     2.557594     2.557594      2.6e-02      1.3e-02
iter:  21  18:12:36    0.000000     2.557505     2.557505      3.1e-02      9.8e-03
iter:  22  18:12:49    0.000000     2.557462     2.557462      2.9e-02      9.6e-03
iter:  23  18:13:00    0.000000     2.557433     2.557433      5.4e-03      3.4e-03
iter:  24  18:13:14    0.000000     2.557429     2.557429      1.5e-03      7.1e-04
iter:  25  18:13:25    0.000000     2.557429     2.557429      2.2e-03      7.5e-04
iter:  26  18:13:38    0.000000     2.557429     2.557429      3.5e-04      2.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:29
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:24:13    -9.502874  +0.10  -1.80    -2.0000
iter:   2 19:54:21    -9.572303  +0.72  -1.85    -2.0000
iter:   3 20:11:59    -9.998996  +1.95  -2.02    -2.0000
iter:   4 20:26:17    -9.722337  -0.72  -3.08    -2.0000
iter:   5 20:30:01    -9.734868  -1.05  -4.39c   -2.0000
iter:   6 20:33:34    -9.740695  -1.34  -3.80    -2.0000
iter:   7 20:37:45    -9.741089  -0.21  -3.94    -2.0000
iter:   8 20:42:01    -9.728952  +0.69  -3.26    -2.0000
iter:   9 20:45:14    -9.751460  -0.22  -4.52c   -2.0000
iter:  10 20:48:36    -9.753838  -1.25  -3.81    -2.0000
iter:  11 20:51:50    -9.754210c -1.00  -4.48c   -2.0000
iter:  12 20:55:41    -9.748676  +0.28  -5.23c   -2.0000
iter:  13 20:59:26    -9.750951  +0.11  -3.62    -2.0000
iter:  14 21:02:16    -9.755291  -1.21  -5.90c   -2.0000
iter:  15 21:05:09    -9.755603  -2.00  -5.71c   -2.0000
iter:  16 21:08:54    -9.755367c -0.88  -5.11c   -2.0000
iter:  17 21:12:37    -9.755039c -0.54  -4.77c   -2.0000
iter:  18 21:15:57    -9.755581c -0.92  -4.43c   -2.0000
iter:  19 21:18:34    -9.755946c -2.16  -4.26c   -2.0000
iter:  20 21:20:57    -9.755963c -1.78  -4.63c   -2.0000
iter:  21 21:23:44    -9.755959c -1.57  -5.36c   -2.0000
iter:  22 21:26:47    -9.754912c -0.39  -4.63c   -2.0000
iter:  23 21:27:47    -9.756038c -2.51  -5.93c   -2.0000
iter:  24 21:28:01    -9.756049c -3.57  -4.44c   -2.0000
iter:  25 21:30:13    -9.756049c -2.60  -5.09c   -2.0000
iter:  26 21:32:56    -9.756005c -1.73  -5.68c   -2.0000
iter:  27 21:33:08    -9.756058c -4.13  -4.51c   -2.0000
iter:  28 21:33:20    -9.756058c -3.87  -4.70c   -2.0000
iter:  29 21:41:58    -9.755993c -2.80  -4.14c   -2.0000
iter:  30 21:45:36    -9.756060c -3.56  -3.01    -2.0000
iter:  31 21:45:47    -9.756060c -3.87  -5.33c   -2.0000
iter:  32 21:45:59    -9.756061c -4.12  -4.61c   -2.0000
iter:  33 21:46:10    -9.756059c -3.04  -4.82c   -2.0000
iter:  34 21:46:22    -9.756061c -3.84  -5.23c   -2.0000
iter:  35 21:46:34    -9.756061c -4.42  -4.88c   -2.0000
iter:  36 21:46:46    -9.756061c -4.46  -5.06c   -2.0000
iter:  37 21:46:57    -9.756060c -3.36  -4.91c   -2.0000
iter:  38 21:47:09    -9.756061c -5.46  -5.58c   -2.0000
iter:  39 21:47:21    -9.756061c -5.72  -5.69c   -2.0000
iter:  40 21:47:33    -9.756061c -4.36  -5.18c   -2.0000
iter:  41 21:49:10    -9.756061c -4.27  -5.38c   -2.0000
iter:  42 21:49:22    -9.756062c -4.98  -5.40c   -2.0000
iter:  43 21:50:24    -9.756062c -4.69  -5.52c   -2.0000
iter:  44 21:52:01    -9.756062c -4.15  -5.35c   -2.0000
iter:  45 21:52:48    -9.756062c -4.26  -5.19c   -2.0000
iter:  46 21:53:25    -9.756062c -5.35  -6.05c   -2.0000
iter:  47 21:53:37    -9.756062c -4.66  -5.15c   -2.0000
iter:  48 21:55:09    -9.756062c -4.79  -5.20c   -2.0000
iter:  49 21:57:17    -9.756061c -3.69  -5.38c   -2.0000
iter:  50 21:57:29    -9.756060c -3.27  -4.95c   -2.0000
iter:  51 21:57:41    -9.756062c -5.43  -4.90c   -2.0000
iter:  52 21:57:53    -9.756062c -6.45  -5.38c   -2.0000
iter:  53 21:58:04    -9.756062c -5.46  -5.12c   -2.0000
iter:  54 21:58:16    -9.756062c -4.26  -5.12c   -2.0000
iter:  55 21:58:28    -9.756062c -5.50  -5.29c   -2.0000
iter:  56 21:58:39    -9.756062c -6.07  -5.98c   -2.0000
iter:  57 21:58:51    -9.756062c -4.97  -5.35c   -2.0000
iter:  58 21:59:03    -9.756062c -4.47  -5.22c   -2.0000
iter:  59 21:59:14    -9.756062c -5.08  -5.56c   -2.0000
iter:  60 21:59:26    -9.756062c -4.79  -4.80c   -2.0000
iter:  61 22:01:28    -9.756062c -4.28  -4.94c   -2.0000
iter:  62 22:01:41    -9.756062c -4.94  -5.25c   -2.0000
iter:  63 22:01:52    -9.756062c -4.43  -4.89c   -2.0000
iter:  64 22:02:04    -9.756062c -4.79  -5.41c   -2.0000
iter:  65 22:02:16    -9.756062c -5.65  -5.82c   -2.0000
iter:  66 22:02:28    -9.756062c -6.64  -5.76c   -2.0000
iter:  67 22:02:39    -9.756062c -5.44  -5.36c   -2.0000
iter:  68 22:02:51    -9.756062c -4.66  -5.11c   -2.0000
iter:  69 22:04:59    -9.756062c -4.60  -6.39c   -2.0000
iter:  70 22:05:10    -9.756062c -4.82  -4.96c   -2.0000
iter:  71 22:07:19    -9.756061c -3.69  -6.18c   -2.0000
iter:  72 22:07:30    -9.756062c -3.84  -4.52c   -2.0000
iter:  73 22:09:57    -9.756061c -3.46  -5.89c   -2.0000
iter:  74 22:12:01    -9.756062c -3.77  -4.96c   -2.0000
iter:  75 22:12:13    -9.756062c -4.16  -4.90c   -2.0000
iter:  76 22:12:25    -9.756062c -5.01  -5.06c   -2.0000
iter:  77 22:14:27    -9.756062c -4.78  -5.29c   -2.0000
iter:  78 22:14:39    -9.756062c -4.91  -4.80c   -2.0000
iter:  79 22:16:47    -9.756062c -3.78  -6.19c   -2.0000
iter:  80 22:16:59    -9.756062c -4.19  -4.65c   -2.0000
iter:  81 22:19:06    -9.756062c -4.19  -5.95c   -2.0000
iter:  82 22:19:18    -9.756062c -4.02  -4.50c   -2.0000
iter:  83 22:21:46    -9.756060c -3.24  -6.41c   -2.0000
iter:  84 22:24:09    -9.756062c -3.68  -5.21c   -2.0000
iter:  85 22:24:21    -9.756062c -3.83  -4.66c   -2.0000
iter:  86 22:24:32    -9.756062c -5.15  -5.60c   -2.0000
iter:  87 22:24:44    -9.756062c -5.15  -5.11c   -2.0000
iter:  88 22:26:48    -9.756062c -4.27  -5.91c   -2.0000
iter:  89 22:27:00    -9.756062c -4.77  -4.89c   -2.0000
iter:  90 22:29:30    -9.756062c -4.17  -5.27c   -2.0000
iter:  91 22:29:43    -9.756062c -4.42  -4.88c   -2.0000
iter:  92 22:31:49    -9.756062c -5.13  -5.31c   -2.0000
iter:  93 22:32:01    -9.756062c -5.00  -4.89c   -2.0000
iter:  94 22:34:08    -9.756061c -3.71  -5.06c   -2.0000
iter:  95 22:34:20    -9.756062c -4.38  -4.82c   -2.0000
iter:  96 22:36:29    -9.756062c -4.80  -6.16c   -2.0000
iter:  97 22:36:41    -9.756062c -4.29  -4.81c   -2.0000
iter:  98 22:38:51    -9.756062c -3.86  -5.98c   -2.0000
iter:  99 22:39:03    -9.756062c -5.17  -4.73c   -2.0000
iter: 100 22:41:12    -9.756062c -4.58  -6.08c   -2.0000
iter: 101 22:41:24    -9.756062c -5.19  -4.65c   -2.0000
iter: 102 22:43:34    -9.756061c -3.70  -6.10c   -2.0000
iter: 103 22:43:46    -9.756062c -3.90  -4.60c   -2.0000
iter: 104 22:46:23    -9.756062c -4.59  -5.37c   -2.0000
iter: 105 22:46:35    -9.756062c -5.17  -4.64c   -2.0000
iter: 106 22:48:35    -9.756061c -3.57  -5.30c   -2.0000
iter: 107 22:48:47    -9.756062c -3.71  -4.70c   -2.0000
iter: 108 22:50:49    -9.756062c -4.38  -4.41c   -2.0000
iter: 109 22:51:01    -9.756062c -4.74  -4.84c   -2.0000
iter: 110 22:53:09    -9.756062c -4.01  -5.94c   -2.0000
iter: 111 22:53:21    -9.756062c -4.81  -4.87c   -2.0000
iter: 112 22:55:27    -9.756062c -6.13  -5.83c   -2.0000
iter: 113 22:55:39    -9.756062c -5.18  -4.85c   -2.0000
iter: 114 22:57:47    -9.756061c -3.43  -6.15c   -2.0000
iter: 115 22:57:59    -9.756062c -5.01  -4.82c   -2.0000
iter: 116 23:00:03    -9.756062c -4.97  -4.57c   -2.0000
iter: 117 23:00:15    -9.756062c -5.79  -4.95c   -2.0000
iter: 118 23:00:27    -9.756062c -4.34  -4.83c   -2.0000
iter: 119 23:02:29    -9.756062c -5.03  -4.75c   -2.0000
iter: 120 23:02:41    -9.756062c -5.04  -4.90c   -2.0000
iter: 121 23:04:50    -9.756061c -3.64  -6.29c   -2.0000
iter: 122 23:07:19    -9.756061c -3.38  -5.36c   -2.0000
iter: 123 23:07:30    -9.756062c -4.73  -4.97c   -2.0000
iter: 124 23:07:42    -9.756062c -6.04  -5.68c   -2.0000
iter: 125 23:07:54    -9.756062c -5.45  -5.23c   -2.0000
iter: 126 23:08:06    -9.756062c -4.87  -5.06c   -2.0000
iter: 127 23:10:03    -9.756062c -4.16  -5.65c   -2.0000
iter: 128 23:11:56    -9.756062c -5.14  -4.77c   -2.0000
iter: 129 23:14:34    -9.756061c -4.40  -5.53c   -2.0000
iter: 130 23:17:15    -9.756058c -2.76  -5.58c   -2.0000
iter: 131 23:25:54    -9.754741c -2.21  -2.58    -2.0000
iter: 132 23:29:37    -9.754600c -0.24  -3.01    -2.0000
iter: 133 23:31:44    -9.756054c -2.77  -5.57c   -2.0000
iter: 134 23:35:10    -9.755716c -1.20  -5.59c   -2.0000
iter: 135 23:38:31    -9.756062c -4.26  -2.96    -2.0000
iter: 136 23:40:13    -9.756050c -2.34  -4.30c   -2.0000
iter: 137 23:40:26    -9.756062c -5.50  -4.77c   -2.0000
iter: 138 23:40:39    -9.756062c -6.32  -5.47c   -2.0000
iter: 139 23:40:51    -9.756062c -5.12  -4.88c   -2.0000
iter: 140 23:41:04    -9.756062c -4.04  -5.03c   -2.0000
iter: 141 23:41:15    -9.756062c -4.91  -6.16c   -2.0000
iter: 142 23:41:27    -9.756062c -5.21  -5.25c   -2.0000
iter: 143 23:43:54    -9.756062c -3.80  -5.85c   -2.0000
iter: 144 23:44:06    -9.756062c -4.64  -4.84c   -2.0000
iter: 145 23:46:45    -9.756062c -3.91  -5.61c   -2.0000
iter: 146 23:46:56    -9.756062c -5.67  -4.82c   -2.0000
iter: 147 23:49:13    -9.756062c -4.75  -5.77c   -2.0000
iter: 148 23:49:25    -9.756062c -5.99  -4.94c   -2.0000
iter: 149 23:49:36    -9.756062c -4.78  -4.71c   -2.0000
iter: 150 23:52:15    -9.756062c -4.58  -5.40c   -2.0000
iter: 151 23:52:27    -9.756062c -5.54  -4.61c   -2.0000
iter: 152 23:55:04    -9.756061c -3.81  -5.95c   -2.0000
iter: 153 23:57:46    -9.756062c -3.91  -5.73c   -2.0000
iter: 154 23:57:58    -9.756061c -3.51  -4.79c   -2.0000
iter: 155 23:58:10    -9.756062c -5.29  -5.43c   -2.0000
iter: 156 23:58:21    -9.756062c -5.92  -5.34c   -2.0000
iter: 157 00:00:43    -9.756061c -4.02  -5.51c   -2.0000
iter: 158 00:03:25    -9.756062c -4.87  -5.21c   -2.0000
iter: 159 00:03:37    -9.756062c -4.25  -5.27c   -2.0000
iter: 160 00:03:49    -9.756062c -6.34  -5.78c   -2.0000
iter: 161 00:04:00    -9.756062c -7.88c -5.88c   -2.0000

Occupied states converged after 1488 KS and 1658 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  00:04:02  -13.506211     1.7e-01
iter:   2  00:04:04  -13.515364     1.4e+00
iter:   3  00:04:07  -13.478963     7.2e+01
iter:   4  00:04:09  -13.515698     2.5e+00
iter:   5  00:04:11  -13.518819     1.6e+00
iter:   6  00:04:13  -13.519877     9.6e-02
iter:   7  00:04:16  -13.518613     2.1e+00
iter:   8  00:04:18  -13.499627     4.9e+01
iter:   9  00:04:20  -13.517437     4.3e+00
iter:  10  00:04:22  -13.519554     2.5e-01
iter:  11  00:04:24  -13.519465     5.8e-02
iter:  12  00:04:27  -13.518004     1.3e+00
iter:  13  00:04:29  -13.479123     1.1e+02
iter:  14  00:04:31  -13.516493     3.6e+00
iter:  15  00:04:34  -13.518077     3.5e-02
iter:  16  00:04:36  -13.518073     9.0e-02
iter:  17  00:04:38  -13.516582     2.7e+00
iter:  18  00:04:40  -13.509582     2.2e+01
iter:  19  00:04:42  -13.517167     9.1e-01
iter:  20  00:04:45  -13.517522     6.1e-02
iter:  21  00:04:47  -13.517318     4.7e-01
iter:  22  00:04:49  -13.516669     9.4e-01
iter:  23  00:04:51  -13.514808     3.2e+00
iter:  24  00:04:53  -13.513243     2.7e+00
iter:  25  00:04:56  -13.514616     1.5e-01
iter:  26  00:04:58  -13.514698     2.0e-01
iter:  27  00:05:00  -13.514012     8.0e-01
iter:  28  00:05:02  -13.510022     7.6e+00
iter:  29  00:05:05  -13.512250     4.4e-01
iter:  30  00:05:07  -13.512105     1.1e-01
iter:  31  00:05:09  -13.511202     4.0e-01
iter:  32  00:05:11  -13.509704     6.7e-01
iter:  33  00:05:14  -13.505051     7.5e+00
iter:  34  00:05:17  -13.508451     1.1e-01
iter:  35  00:05:19  -13.508635     1.8e-02
iter:  36  00:05:21  -13.508281     2.7e-01
iter:  37  00:05:24  -13.507601     3.0e-01
iter:  38  00:05:26  -13.503469     7.7e+00
iter:  39  00:05:28  -13.506153     1.2e-01
iter:  40  00:05:31  -13.506233     1.4e-02
iter:  41  00:05:33  -13.505800     1.2e-01
iter:  42  00:05:36  -13.505243     1.1e-01
iter:  43  00:05:38  -13.503017     3.2e+00
iter:  44  00:05:41  -13.504050     1.0e-01
iter:  45  00:05:43  -13.504079     6.5e-03
iter:  46  00:05:45  -13.503695     6.2e-02
iter:  47  00:05:48  -13.503291     7.7e-02
iter:  48  00:05:50  -13.501725     1.5e+00
iter:  49  00:05:52  -13.502080     1.0e-02
iter:  50  00:05:54  -13.502126     2.4e-02
iter:  51  00:05:56  -13.501783     6.7e-02
iter:  52  00:05:59  -13.500971     1.2e+00
iter:  53  00:06:01  -13.501158     8.9e-02
iter:  54  00:06:03  -13.501001     2.2e-02
iter:  55  00:06:05  -13.500660     9.6e-02
iter:  56  00:06:08  -13.500165     2.0e-01
iter:  57  00:06:10  -13.499181     4.4e-01
iter:  58  00:06:12  -13.499449     9.4e-03
iter:  59  00:06:14  -13.499436     4.0e-02
iter:  60  00:06:17  -13.499140     8.2e-02
iter:  61  00:06:19  -13.498349     7.4e-01
iter:  62  00:06:21  -13.498074     2.7e-02
iter:  63  00:06:23  -13.497959     1.6e-02
iter:  64  00:06:25  -13.497505     8.1e-02
iter:  65  00:06:28  -13.496796     5.8e-01
iter:  66  00:06:30  -13.496879     1.1e-01
iter:  67  00:06:32  -13.496622     1.2e-02
iter:  68  00:06:34  -13.496402     2.0e-02
iter:  69  00:06:36  -13.494733     1.8e+00
iter:  70  00:06:39  -13.495253     4.0e-02
iter:  71  00:06:41  -13.495284     1.6e-03
iter:  72  00:06:43  -13.495137     2.7e-02
iter:  73  00:06:45  -13.494921     5.6e-02
iter:  74  00:06:48  -13.494306     5.0e-01
iter:  75  00:06:50  -13.494406     5.3e-03
iter:  76  00:06:52  -13.494399     2.1e-02
iter:  77  00:06:54  -13.494146     5.6e-02
iter:  78  00:06:57  -13.493558     8.2e-01
iter:  79  00:06:59  -13.493675     4.5e-02
iter:  80  00:07:01  -13.493567     1.7e-02
iter:  81  00:07:03  -13.493347     7.4e-02
iter:  82  00:07:06  -13.492954     1.6e-01
iter:  83  00:07:08  -13.492307     2.0e-01
iter:  84  00:07:10  -13.492348     6.5e-03
iter:  85  00:07:12  -13.492242     6.4e-02
iter:  86  00:07:14  -13.492029     3.8e-02
iter:  87  00:07:17  -13.491333     6.7e-01
iter:  88  00:07:19  -13.491445     2.6e-02
iter:  89  00:07:21  -13.491381     4.3e-03
iter:  90  00:07:23  -13.491122     3.7e-02
iter:  91  00:07:26  -13.490638     4.2e-01
iter:  92  00:07:28  -13.490404     3.8e-02
iter:  93  00:07:30  -13.490232     9.6e-03
iter:  94  00:07:32  -13.489814     8.2e-02
iter:  95  00:07:35  -13.489148     4.8e-01
iter:  96  00:07:37  -13.489067     1.4e-01
iter:  97  00:07:39  -13.488816     1.0e-02
iter:  98  00:07:41  -13.488554     2.5e-02
iter:  99  00:07:43  -13.487435     6.5e-01
iter: 100  00:07:46  -13.486359     5.3e-01
iter: 101  00:07:48  -13.486353     1.8e-02
iter: 102  00:07:50  -13.486113     1.2e-01
iter: 103  00:07:52  -13.485249     2.0e-01
iter: 104  00:07:55  -13.483474     2.4e+00
iter: 105  00:07:57  -13.483766     8.0e-02
iter: 106  00:07:59  -13.483712     4.4e-02
iter: 107  00:08:01  -13.483256     4.7e-01
iter: 108  00:08:03  -13.481089     4.6e+00
iter: 109  00:08:06  -13.482321     3.4e-01
iter: 110  00:08:08  -13.481917     2.5e-01
iter: 111  00:08:10  -13.481242     5.0e-01
iter: 112  00:08:13  -13.478765     2.8e+00
iter: 113  00:08:15  -13.478850     5.0e-01
iter: 114  00:08:17  -13.478936     2.1e-02
iter: 115  00:08:19  -13.478539     1.5e-01
iter: 116  00:08:21  -13.476863     2.9e+00
iter: 117  00:08:24  -13.476778     4.4e-01
iter: 118  00:08:26  -13.476384     1.1e-01
iter: 119  00:08:28  -13.475835     2.4e-01
iter: 120  00:08:30  -13.473947     1.4e+00
iter: 121  00:08:33  -13.473132     4.1e-01
iter: 122  00:08:35  -13.473382     2.3e-02
iter: 123  00:08:37  -13.472959     2.8e-01
iter: 124  00:08:39  -13.472070     1.2e+00
iter: 125  00:08:42  -13.471561     7.8e-01
iter: 126  00:08:44  -13.463712     1.2e+01
iter: 127  00:08:46  -13.468410     1.4e-01
iter: 128  00:08:48  -13.468781     1.3e-02
iter: 129  00:08:51  -13.468113     1.3e-01
iter: 130  00:08:53  -13.464136     6.1e+00
iter: 131  00:08:55  -13.465924     2.9e-01
iter: 132  00:08:57  -13.465621     6.6e-03
iter: 133  00:09:00  -13.463876     2.5e-01
iter: 134  00:09:02  -13.462413     1.1e+00
iter: 135  00:09:04  -13.459833     2.6e+00
iter: 136  00:09:06  -13.461190     1.5e-02
iter: 137  00:09:08  -13.461687     1.1e-01
iter: 138  00:09:11  -13.461151     2.3e+00
iter: 139  00:09:13  -13.461774     1.2e-01
iter: 140  00:09:15  -13.461137     6.9e-02
iter: 141  00:09:17  -13.458437     1.7e+00
iter: 142  00:09:20  -13.457567     7.2e-01
iter: 143  00:09:22  -13.457991     2.3e-01
iter: 144  00:09:24  -13.457412     2.9e-01
iter: 145  00:09:26  -13.456690     7.3e-02
iter: 146  00:09:29  -13.456258     2.5e-02
iter: 147  00:09:31  -13.455115     2.1e-02
iter: 148  00:09:33  -13.454660     2.0e-01
iter: 149  00:09:35  -13.454351     1.2e-01
iter: 150  00:09:38  -13.453844     7.1e-01
iter: 151  00:09:40  -13.454013     6.5e-03
iter: 152  00:09:42  -13.454224     1.7e-02
iter: 153  00:09:44  -13.454615     1.3e-01
iter: 154  00:09:47  -13.454732     1.1e+00
iter: 155  00:09:49  -13.454913     3.3e-02
iter: 156  00:09:51  -13.454841     1.1e-02
iter: 157  00:09:53  -13.454734     1.6e-01
iter: 158  00:09:55  -13.454662     2.2e-01
iter: 159  00:09:58  -13.453865     1.6e+00
iter: 160  00:10:00  -13.454435     4.6e-02
iter: 161  00:10:02  -13.454413     6.6e-03
iter: 162  00:10:04  -13.454166     9.2e-02
iter: 163  00:10:06  -13.453925     9.2e-02
iter: 164  00:10:09  -13.452512     2.6e+00
iter: 165  00:10:11  -13.453429     2.8e-02
iter: 166  00:10:13  -13.453440     3.3e-03
iter: 167  00:10:15  -13.453301     2.0e-02
iter: 168  00:10:18  -13.453171     4.8e-02
iter: 169  00:10:20  -13.452929     3.5e-02
iter: 170  00:10:22  -13.452911     2.5e-03
iter: 171  00:10:24  -13.452841     1.0e-02
iter: 172  00:10:27  -13.452686     1.3e-01
iter: 173  00:10:29  -13.452547     9.5e-03
iter: 174  00:10:31  -13.452434     4.0e-02
iter: 175  00:10:33  -13.452250     8.4e-02
iter: 176  00:10:36  -13.452242     2.0e-02
iter: 177  00:10:38  -13.452243     1.6e-02
iter: 178  00:10:40  -13.452211     5.1e-02
iter: 179  00:10:42  -13.452216     1.6e-02
iter: 180  00:10:45  -13.452216     3.7e-03
iter: 181  00:10:47  -13.452192     1.8e-02
iter: 182  00:10:49  -13.452174     9.5e-03
iter: 183  00:10:51  -13.452150     9.1e-03
iter: 184  00:10:53  -13.451975     2.8e-01
iter: 185  00:10:56  -13.451922     6.3e-02
iter: 186  00:10:58  -13.451904     6.5e-03
iter: 187  00:11:00  -13.451813     2.4e-02
iter: 188  00:11:02  -13.451721     9.3e-02
iter: 189  00:11:05  -13.451706     1.4e-02
iter: 190  00:11:08  -13.451706     2.5e-03
iter: 191  00:11:10  -13.451694     4.6e-03
iter: 192  00:11:12  -13.451652     1.0e-01
iter: 193  00:11:15  -13.451678     1.2e-02
iter: 194  00:11:17  -13.451682     1.9e-03
iter: 195  00:11:19  -13.451683     4.0e-03
iter: 196  00:11:21  -13.451686     3.7e-03
iter: 197  00:11:24  -13.451656     9.7e-02
iter: 198  00:11:27  -13.451690     2.2e-03
iter: 199  00:11:29  -13.451692     7.4e-04
iter: 200  00:11:31  -13.451691     1.0e-02
iter: 201  00:11:34  -13.451692     1.2e-02
iter: 202  00:11:36  -13.451670     8.1e-02
iter: 203  00:11:38  -13.451695     7.8e-04
iter: 204  00:11:41  -13.451690     6.7e-03
iter: 205  00:11:43  -13.451673     2.9e-02
iter: 206  00:11:45  -13.451657     1.8e-02
iter: 207  00:11:47  -13.451519     2.8e-01
iter: 208  00:11:49  -13.451628     3.9e-03
iter: 209  00:11:52  -13.451627     7.3e-04
iter: 210  00:11:54  -13.451592     2.2e-02
iter: 211  00:11:56  -13.451552     4.1e-02
iter: 212  00:11:58  -13.451492     3.9e-02
iter: 213  00:12:01  -13.451462     2.0e-02
iter: 214  00:12:03  -13.451409     1.8e-02
iter: 215  00:12:05  -13.451339     5.4e-02
iter: 216  00:12:07  -13.451375     1.4e-03
iter: 217  00:12:10  -13.451380     4.9e-04

Unoccupied orbitals converged after 217 iterations

Converged after 161 iterations.

Dipole moment: (0.087346, 0.096921, 0.281762) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.509469)
   1 H  ( 0.000000,  0.000000,  0.007173)
   2 H  ( 0.000000,  0.000000,  0.008342)
   3 H  ( 0.000000,  0.000000,  0.008258)

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

Kinetic:        +11.111995
Potential:      -11.188047
External:        +0.000000
XC:             -11.857030
Entropy (-ST):   +0.000000
Local:           +0.247612
SIC:             +1.929409
--------------------------
Free energy:     -9.756062
Extrapolated:    -9.756062

Spin contamination: 0.042372 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.28199    1.00000    -34.96400    1.00000
    1    -23.60526    1.00000    -23.85746    1.00000
    2    -23.55750    1.00000    -23.71268    1.00000
    3    -10.56383    0.00000    -20.82458    1.00000
    4     -2.33469    0.00000     -2.82731    1.00000
    5     -0.50182    0.00000     -3.27717    0.00000
    6     -0.36695    0.00000     -1.74526    0.00000
    7      0.23606    0.00000     -0.99286    0.00000
    8      0.51030    0.00000     -0.64353    0.00000
    9      0.53146    0.00000     -0.59226    0.00000
   10      0.55751    0.00000     -0.48242    0.00000
   11      0.76929    0.00000     -0.22388    0.00000
   12      0.78042    0.00000     -0.15717    0.00000
   13      0.80285    0.00000     -0.00886    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    -27.15585    1.00000    1    -27.14441    1.00000
    2    -27.14723    1.00000    3    -26.69298    1.00000
    1    -27.14168    1.00000    2    -26.47816    1.00000
    3    -10.54330    0.00000    0    -22.81732    1.00000
    4     -1.80375    0.00000    4     -3.05316    1.00000
    6     -0.31014    0.00000    5     -2.90808    0.00000
    5     -0.22261    0.00000    6     -1.54166    0.00000
    8      0.01437    0.00000    7     -0.92741    0.00000
    7      0.28693    0.00000   13     -0.62923    0.00000
   13      0.45732    0.00000   12     -0.54276    0.00000
   11      0.54562    0.00000    9     -0.52459    0.00000
   12      0.62295    0.00000    8     -0.50213    0.00000
    9      0.66098    0.00000   10     -0.35868    0.00000
   10      0.71222    0.00000   11     -0.18887    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.840110 -11.058707  -0.218597    1.000  1.000
band:   1   10.817420 -11.035576  -0.218156    1.000  1.000
band:   2   10.805302 -11.019748  -0.214446    1.000  1.000
---------------------------------------------------------
Total       32.462832 -33.114031  -0.651199


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.825624 -10.154035  -0.328411    1.000  1.000
band:   1   10.325892 -10.543346  -0.217454    1.000  1.000
band:   2   10.036642 -10.260182  -0.223540    1.000  1.000
band:   3   10.145483 -10.359496  -0.214013    1.000  1.000
band:   4    2.046703  -2.341494  -0.294791    1.000  1.000
---------------------------------------------------------
Total       42.380344 -43.658554  -1.278209


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.404     0.404   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.203     0.006   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:                                0.157     0.157   0.0% |
 Hartree integrate/restrict:                 0.155     0.155   0.0% |
 Poisson:                                    0.720     0.055   0.0% |
  Communicate from 1D:                       0.106     0.106   0.0% |
  Communicate from 2D:                       0.110     0.110   0.0% |
  Communicate to 1D:                         0.099     0.099   0.0% |
  Communicate to 2D:                         0.123     0.123   0.0% |
  FFT 1D:                                    0.073     0.073   0.0% |
  FFT 2D:                                    0.155     0.155   0.0% |
 XC 3D grid:                                 3.141     3.141   0.0% |
 vbar:                                       0.024     0.024   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               21894.059     4.388   0.0% |
 Apply hamiltonian:                          0.324     0.324   0.0% |
 Direct Minimisation step:               21507.399   120.328   0.5% |
  Get Search Direction:                    783.376   783.376   3.6% ||
  Gradient unoccupied orbitals:            122.058    46.896   0.2% |
   Apply hamiltonian:                       50.888    50.888   0.2% |
   Orthonormalize:                          24.274     0.089   0.0% |
    calc_s_matrix:                           5.630     5.630   0.0% |
    inverse-cholesky:                        2.409     2.409   0.0% |
    projections:                             0.041     0.041   0.0% |
    rotate_psi_s:                           16.105    16.105   0.1% |
  Inner loop:                            20462.350   496.376   2.3% ||
   Density:                                  1.807     0.000   0.0% |
    Atomic density matrices:                 0.393     0.393   0.0% |
    Mix:                                     1.177     1.177   0.0% |
    Multipole moments:                       0.019     0.019   0.0% |
    Pseudo density:                          0.219     0.218   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 13269.581   185.164   0.8% |
    KS e/g grid calculations:             1421.902    80.389   0.4% |
     Apply hamiltonian:                   1341.513  1341.513   6.1% |-|
    SIC e/g grid calculations:           11495.316   125.943   0.6% |
     Get Pseudo Potential:                9654.650  9654.650  44.0% |-----------------|
     PAW:                                 1714.723  1714.723   7.8% |--|
    Unitary gradients:                     167.198   167.198   0.8% |
   Hamiltonian:                             20.439     0.027   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.703     0.703   0.0% |
    Hartree integrate/restrict:              0.696     0.696   0.0% |
    New Kinetic Energy:                      1.454     1.454   0.0% |
    Poisson:                                 3.015     0.199   0.0% |
     Communicate from 1D:                    0.462     0.462   0.0% |
     Communicate from 2D:                    0.435     0.435   0.0% |
     Communicate to 1D:                      0.464     0.464   0.0% |
     Communicate to 2D:                      0.485     0.485   0.0% |
     FFT 1D:                                 0.306     0.306   0.0% |
     FFT 2D:                                 0.663     0.663   0.0% |
    XC 3D grid:                             14.460    14.460   0.1% |
    vbar:                                    0.080     0.080   0.0% |
   Unitary matrix:                           1.462     1.462   0.0% |
   Update Kohn-Sham energy:               6672.684     0.155   0.0% |
    Density:                               474.930     0.090   0.0% |
     Atomic density matrices:               73.863    73.863   0.3% |
     Mix:                                  322.107   322.107   1.5% ||
     Multipole moments:                      8.311     8.311   0.0% |
     Pseudo density:                        70.559    70.479   0.3% |
      Symmetrize density:                    0.081     0.081   0.0% |
    Hamiltonian:                          6197.599     9.665   0.0% |
     Atomic:                                 0.945     0.918   0.0% |
      XC Correction:                         0.027     0.027   0.0% |
     Calculate atomic Hamiltonians:          0.959     0.959   0.0% |
     Communicate:                          213.449   213.449   1.0% |
     Hartree integrate/restrict:           205.406   205.406   0.9% |
     New Kinetic Energy:                   391.067   391.067   1.8% ||
     Poisson:                              963.295    54.820   0.2% |
      Communicate from 1D:                 147.543   147.543   0.7% |
      Communicate from 2D:                 140.489   140.489   0.6% |
      Communicate to 1D:                   149.248   149.248   0.7% |
      Communicate to 2D:                   151.898   151.898   0.7% |
      FFT 1D:                              100.872   100.872   0.5% |
      FFT 2D:                              218.425   218.425   1.0% |
     XC 3D grid:                          4377.675  4377.675  19.9% |-------|
     vbar:                                  35.138    35.138   0.2% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           19.286     0.065   0.0% |
   calc_s_matrix:                            4.106     4.106   0.0% |
   inverse-cholesky:                         3.325     3.325   0.0% |
   projections:                              0.026     0.026   0.0% |
   rotate_psi_s:                            11.765    11.765   0.1% |
 Initial Localization:                     370.720    11.797   0.1% |
  Inner loop:                              358.923     1.948   0.0% |
   Energy and gradients:                   356.969     0.405   0.0% |
    SIC e/g grid calculations:             354.346     1.352   0.0% |
     Get Pseudo Potential:                 317.767   317.767   1.4% ||
     PAW:                                   35.226    35.226   0.2% |
    Unitary gradients:                       2.219     2.219   0.0% |
   Unitary matrix:                           0.007     0.007   0.0% |
 Inner loop:                                 8.307     0.777   0.0% |
  Energy and gradients:                      5.560     0.048   0.0% |
   KS e/g grid calculations:                 0.353     0.024   0.0% |
    Apply hamiltonian:                       0.328     0.328   0.0% |
   SIC e/g grid calculations:                5.114     0.076   0.0% |
    Get Pseudo Potential:                    4.121     4.121   0.0% |
    PAW:                                     0.917     0.917   0.0% |
   Unitary gradients:                        0.045     0.045   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.969     0.000   0.0% |
   Density:                                  0.212     0.000   0.0% |
    Atomic density matrices:                 0.030     0.030   0.0% |
    Mix:                                     0.154     0.154   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.028     0.028   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.757     0.002   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:                             0.072     0.072   0.0% |
    Hartree integrate/restrict:              0.045     0.045   0.0% |
    New Kinetic Energy:                      0.086     0.086   0.0% |
    Poisson:                                 0.287     0.015   0.0% |
     Communicate from 1D:                    0.048     0.048   0.0% |
     Communicate from 2D:                    0.036     0.036   0.0% |
     Communicate to 1D:                      0.041     0.041   0.0% |
     Communicate to 2D:                      0.058     0.058   0.0% |
     FFT 1D:                                 0.025     0.025   0.0% |
     FFT 2D:                                 0.064     0.064   0.0% |
    XC 3D grid:                              1.232     1.232   0.0% |
    vbar:                                    0.032     0.032   0.0% |
 Orthonormalize:                             0.325     0.000   0.0% |
  Orthonormalize:                            0.325     0.001   0.0% |
   calc_s_matrix:                            0.073     0.073   0.0% |
   inverse-cholesky:                         0.115     0.115   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.136     0.136   0.0% |
 SIC e/g grid calculations:                  2.597     0.058   0.0% |
  Get Pseudo Potential:                      2.111     2.111   0.0% |
  PAW:                                       0.427     0.427   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      62.897    62.897   0.3% |
-------------------------------------------------------------------
Total:                                             21961.565 100.0%

Memory usage: 2.25 GiB
Date: Fri Aug 18 00:12:24 2023
