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

User:   aes38@compute-77
Date:   Sat Aug 26 12:52:39 2023
Arch:   x86_64
Pid:    778104
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/secondext
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/Real/secondext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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: 335.69 MiB
  Calculator: 121.69 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: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 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: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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.)

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: PZ-SIC
       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: 407.59 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 atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .----------------------------------------------------.  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:16:25    -8.383977  +1.89  -3.16    -2.0000
iter:   2 14:52:53    -9.478497  +1.01  -1.56    -2.0000
iter:   3 15:43:10    -9.607426  +0.67  -4.57c   -2.0000
iter:   4 16:00:56    -9.726214  -0.21  -3.98    -2.0000
iter:   5 16:18:44    -9.735838  +0.22  -3.83    -2.0000
iter:   6 16:53:24    -9.609185  +1.49  -2.16    -2.0000
iter:   7 17:29:58    -9.605489  +1.45  -1.99    -2.0000
iter:   8 18:23:23    -9.722766  +0.63  -4.17c   -2.0000
iter:   9 18:33:37    -9.737523  +0.13  -4.47c   -2.0000
iter:  10 18:47:09    -9.752448  -0.37  -4.22c   -2.0000
iter:  11 18:58:41    -9.744318  +0.53  -4.25c   -2.0000
iter:  12 19:06:32    -9.753517  -0.80  -4.70c   -2.0000
iter:  13 19:15:23    -9.753994  -0.81  -4.82c   -2.0000
iter:  14 19:25:04    -9.752923c -0.13  -5.69c   -2.0000
iter:  15 19:35:21    -9.753304c -0.12  -4.78c   -2.0000
iter:  16 19:46:58    -9.738560  +0.77  -4.41c   -2.0000
iter:  17 19:55:54    -9.755351  -1.18  -3.92    -2.0000
iter:  18 20:02:33    -9.755656  -1.97  -6.86c   -2.0000
iter:  19 20:11:09    -9.755784c -1.23  -4.20c   -2.0000
iter:  20 20:20:01    -9.755536c -0.78  -4.55c   -2.0000
iter:  21 20:28:06    -9.755944c -2.25  -4.21c   -2.0000
iter:  22 20:35:38    -9.755982c -2.20  -4.96c   -2.0000
iter:  23 20:46:15    -9.755880c -1.30  -5.07c   -2.0000
iter:  24 20:54:15    -9.755861c -1.21  -4.87c   -2.0000
iter:  25 20:55:54    -9.756030c -2.33  -5.43c   -2.0000
iter:  26 20:56:30    -9.756048c -3.15  -4.28c   -2.0000
iter:  27 21:02:34    -9.756050c -2.65  -5.25c   -2.0000
iter:  28 21:10:46    -9.756030c -2.08  -3.53    -2.0000
iter:  29 21:11:23    -9.756048c -2.48  -4.44c   -2.0000
iter:  30 21:12:00    -9.756058c -3.47  -4.65c   -2.0000
iter:  31 21:16:04    -9.756060c -4.27  -6.69c   -2.0000
iter:  32 21:16:40    -9.756060c -3.44  -4.52c   -2.0000
iter:  33 21:17:17    -9.756060c -3.33  -4.81c   -2.0000
iter:  34 21:17:55    -9.756061c -4.60  -5.31c   -2.0000
iter:  35 21:22:11    -9.756061c -4.05  -5.27c   -2.0000
iter:  36 21:22:48    -9.756061c -4.05  -5.13c   -2.0000
iter:  37 21:23:25    -9.756061c -3.96  -4.88c   -2.0000
iter:  38 21:24:02    -9.756061c -3.68  -5.16c   -2.0000
iter:  39 21:28:18    -9.756062c -4.72  -3.93    -2.0000
iter:  40 21:28:54    -9.756062c -4.66  -5.59c   -2.0000
iter:  41 21:29:31    -9.756062c -4.88  -5.78c   -2.0000
iter:  42 21:30:07    -9.756062c -4.86  -4.98c   -2.0000
iter:  43 21:34:25    -9.756061c -3.57  -5.17c   -2.0000
iter:  44 21:35:02    -9.756062c -5.07  -5.46c   -2.0000
iter:  45 21:35:40    -9.756062c -5.72  -5.44c   -2.0000
iter:  46 21:39:30    -9.756062c -5.19  -5.31c   -2.0000
iter:  47 21:40:07    -9.756062c -5.62  -5.55c   -2.0000
iter:  48 21:43:56    -9.756062c -4.81  -5.79c   -2.0000
iter:  49 21:44:34    -9.756062c -5.45  -5.28c   -2.0000
iter:  50 21:48:24    -9.756062c -4.51  -4.43c   -2.0000
iter:  51 21:53:48    -9.756062c -5.62  -5.93c   -2.0000
iter:  52 21:54:24    -9.756062c -5.98  -5.38c   -2.0000
iter:  53 21:55:00    -9.756062c -5.51  -5.44c   -2.0000
iter:  54 21:55:37    -9.756062c -4.46  -5.39c   -2.0000
iter:  55 21:56:13    -9.756062c -5.62  -5.70c   -2.0000
iter:  56 21:56:50    -9.756062c -5.35  -5.38c   -2.0000
iter:  57 21:57:27    -9.756062c -4.96  -5.25c   -2.0000
iter:  58 21:58:04    -9.756061c -3.86  -4.88c   -2.0000
iter:  59 21:58:41    -9.756062c -5.00  -5.02c   -2.0000
iter:  60 21:59:18    -9.756062c -5.53  -5.22c   -2.0000
iter:  61 22:03:23    -9.756062c -4.43  -6.09c   -2.0000
iter:  62 22:03:59    -9.756062c -4.56  -5.06c   -2.0000
iter:  63 22:08:16    -9.756062c -4.24  -5.71c   -2.0000
iter:  64 22:12:33    -9.756062c -4.42  -4.92c   -2.0000
iter:  65 22:13:10    -9.756062c -4.15  -5.18c   -2.0000
iter:  66 22:13:47    -9.756062c -5.36  -6.30c   -2.0000
iter:  67 22:14:24    -9.756062c -5.97  -5.65c   -2.0000
iter:  68 22:15:01    -9.756062c -4.93  -5.25c   -2.0000
iter:  69 22:15:38    -9.756062c -4.77  -5.11c   -2.0000
iter:  70 22:16:16    -9.756062c -4.64  -4.67c   -2.0000
iter:  71 22:17:01    -9.756062c -4.17  -4.48c   -2.0000
iter:  72 22:21:27    -9.756062c -4.05  -4.65c   -2.0000
iter:  73 22:22:04    -9.756062c -5.03  -4.38c   -2.0000
iter:  74 22:22:41    -9.756062c -4.20  -4.64c   -2.0000
iter:  75 22:23:19    -9.756062c -4.63  -4.74c   -2.0000
iter:  76 22:23:55    -9.756062c -5.66  -4.97c   -2.0000
iter:  77 22:24:32    -9.756062c -5.33  -5.11c   -2.0000
iter:  78 22:25:09    -9.756062c -5.04  -5.26c   -2.0000
iter:  79 22:25:46    -9.756062c -4.99  -5.36c   -2.0000
iter:  80 22:30:16    -9.756062c -4.08  -4.56c   -2.0000
iter:  81 22:30:53    -9.756062c -5.70  -5.16c   -2.0000
iter:  82 22:31:30    -9.756062c -4.91  -4.87c   -2.0000
iter:  83 22:35:49    -9.756062c -4.63  -5.16c   -2.0000
iter:  84 22:36:26    -9.756062c -5.67  -5.25c   -2.0000
iter:  85 22:39:33    -9.756062c -4.73  -5.50c   -2.0000
iter:  86 22:43:50    -9.756062c -5.37  -5.44c   -2.0000
iter:  87 22:44:26    -9.756062c -6.04c -5.97c   -2.0000

Occupied states converged after 1089 KS and 1282 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  22:44:33  -13.214073     1.5e+02
iter:   2  22:44:42  -13.437919     4.7e+01
iter:   3  22:44:51  -13.429355     8.6e+01
iter:   4  22:45:01  -12.761432     1.9e+03
iter:   5  22:45:11  -13.432767     9.1e+01
iter:   6  22:45:21  -13.489524     3.1e+01
iter:   7  22:45:31  -13.480891     1.0e+02
iter:   8  22:45:40  -13.355558     4.2e+02
iter:   9  22:45:50  -13.495170     4.8e+01
iter:  10  22:46:00  -13.512178     2.8e+01
iter:  11  22:46:09  -13.515353     2.5e+01
iter:  12  22:46:19  -13.459064     1.6e+02
iter:  13  22:46:29  -13.255829     6.3e+02
iter:  14  22:46:38  -13.516616     1.9e+01
iter:  15  22:46:48  -13.524849     3.3e+00
iter:  16  22:46:58  -13.517725     2.3e+01
iter:  17  22:47:07  -13.484192     1.2e+02
iter:  18  22:47:17  -13.521863     1.2e+01
iter:  19  22:47:27  -13.525830     6.3e+00
iter:  20  22:47:37  -13.521193     2.1e+01
iter:  21  22:47:47  -13.452029     2.2e+02
iter:  22  22:47:57  -13.518887     2.5e+01
iter:  23  22:48:06  -13.527269     4.2e+00
iter:  24  22:48:15  -13.523705     1.5e+01
iter:  25  22:48:25  -13.521346     2.6e+01
iter:  26  22:48:35  -13.380619     4.2e+02
iter:  27  22:48:45  -13.526615     5.4e+00
iter:  28  22:48:54  -13.529141     8.5e-01
iter:  29  22:49:04  -13.524312     1.8e+01
iter:  30  22:49:14  -13.518775     3.1e+01
iter:  31  22:49:23  -13.501141     8.1e+01
iter:  32  22:49:33  -13.529115     1.5e+00
iter:  33  22:49:42  -13.529017     5.4e+00
iter:  34  22:49:52  -13.528140     8.6e+00
iter:  35  22:50:02  -13.506369     6.7e+01
iter:  36  22:50:12  -13.528805     2.5e+00
iter:  37  22:50:22  -13.529961     2.1e+00
iter:  38  22:50:31  -13.529040     5.9e+00
iter:  39  22:50:41  -13.510325     5.5e+01
iter:  40  22:50:51  -13.529798     2.9e+00
iter:  41  22:51:01  -13.531017     4.9e-01
iter:  42  22:51:11  -13.529341     4.9e+00
iter:  43  22:51:20  -13.528503     6.4e+00
iter:  44  22:51:30  -13.487671     1.3e+02
iter:  45  22:51:39  -13.529617     2.6e+00
iter:  46  22:51:49  -13.530713     2.8e-01
iter:  47  22:51:59  -13.530336     1.7e+00
iter:  48  22:52:08  -13.530061     2.0e+00
iter:  49  22:52:18  -13.510763     5.8e+01
iter:  50  22:52:27  -13.529890     1.2e+00
iter:  51  22:52:38  -13.530481     1.5e-01
iter:  52  22:52:47  -13.530139     1.2e+00
iter:  53  22:52:57  -13.529226     3.4e+00
iter:  54  22:53:06  -13.526657     8.5e+00
iter:  55  22:53:16  -13.529606     3.5e-01
iter:  56  22:53:26  -13.529146     2.3e+00
iter:  57  22:53:35  -13.529233     1.9e+00
iter:  58  22:53:45  -13.511294     5.2e+01
iter:  59  22:53:55  -13.529059     1.3e+00
iter:  60  22:54:04  -13.529573     1.0e-01
iter:  61  22:54:14  -13.528962     1.5e+00
iter:  62  22:54:24  -13.528379     2.7e+00
iter:  63  22:54:34  -13.522919     1.8e+01
iter:  64  22:54:44  -13.528924     2.0e-01
iter:  65  22:54:53  -13.529013     3.3e-01
iter:  66  22:55:03  -13.528658     1.4e+00
iter:  67  22:55:12  -13.528161     2.4e+00
iter:  68  22:55:22  -13.520332     2.3e+01
iter:  69  22:55:32  -13.528492     4.9e-01
iter:  70  22:55:42  -13.528731     2.0e-01
iter:  71  22:55:52  -13.528276     1.5e+00
iter:  72  22:56:01  -13.525310     9.7e+00
iter:  73  22:56:11  -13.528016     1.2e+00
iter:  74  22:56:21  -13.528250     2.9e-01
iter:  75  22:56:31  -13.527840     1.1e+00
iter:  76  22:56:41  -13.523218     1.3e+01
iter:  77  22:56:51  -13.527362     1.3e+00
iter:  78  22:57:01  -13.527786     1.3e-01
iter:  79  22:57:10  -13.527479     7.1e-01
iter:  80  22:57:20  -13.525733     5.3e+00
iter:  81  22:57:30  -13.526423     2.5e+00
iter:  82  22:57:39  -13.526936     7.3e-01
iter:  83  22:57:49  -13.526823     8.8e-01
iter:  84  22:57:59  -13.526248     1.8e+00
iter:  85  22:58:09  -13.508631     4.9e+01
iter:  86  22:58:19  -13.526524     4.6e-01
iter:  87  22:58:28  -13.526701     3.7e-02
iter:  88  22:58:38  -13.526137     1.3e+00
iter:  89  22:58:48  -13.525686     2.2e+00
iter:  90  22:58:57  -13.525713     7.9e-01
iter:  91  22:59:07  -13.524526     2.8e+00
iter:  92  22:59:17  -13.522687     5.5e+00
iter:  93  22:59:27  -13.524040     1.6e+00
iter:  94  22:59:36  -13.524302     6.5e-01
iter:  95  22:59:46  -13.524377     1.8e-01
iter:  96  22:59:56  -13.520141     1.2e+01
iter:  97  23:00:06  -13.524163     7.5e-01
iter:  98  23:00:16  -13.524296     2.4e-01
iter:  99  23:00:26  -13.524079     7.7e-01
iter: 100  23:00:35  -13.523920     1.2e+00
iter: 101  23:00:45  -13.516960     2.2e+01
iter: 102  23:00:55  -13.524145     2.5e-01
iter: 103  23:01:05  -13.524210     1.9e-01
iter: 104  23:01:14  -13.523680     1.8e+00
iter: 105  23:01:24  -13.523614     1.8e+00
iter: 106  23:01:33  -13.522400     5.3e+00
iter: 107  23:01:43  -13.524148     1.3e-01
iter: 108  23:01:54  -13.523978     8.0e-01
iter: 109  23:02:03  -13.523943     8.1e-01
iter: 110  23:02:13  -13.520437     1.1e+01
iter: 111  23:02:23  -13.523431     1.3e+00
iter: 112  23:02:33  -13.523726     5.5e-01
iter: 113  23:02:43  -13.523777     3.4e-01
iter: 114  23:02:53  -13.521304     7.9e+00
iter: 115  23:03:03  -13.523292     1.4e+00
iter: 116  23:03:13  -13.522514     3.2e+00
iter: 117  23:03:22  -13.523108     1.0e+00
iter: 118  23:03:32  -13.522517     3.1e+00
iter: 119  23:03:42  -13.513706     2.7e+01
iter: 120  23:03:52  -13.523040     1.2e+00
iter: 121  23:04:02  -13.523489     9.3e-02
iter: 122  23:04:11  -13.522960     1.3e+00
iter: 123  23:04:21  -13.521184     5.8e+00
iter: 124  23:04:31  -13.510209     3.8e+01
iter: 125  23:04:41  -13.522802     3.1e-01
iter: 126  23:04:50  -13.522932     1.0e-01
iter: 127  23:05:00  -13.522289     1.8e+00
iter: 128  23:05:10  -13.512725     3.0e+01
iter: 129  23:05:20  -13.520481     5.4e+00
iter: 130  23:05:30  -13.521475     1.7e+00
iter: 131  23:05:39  -13.520400     4.0e+00
iter: 132  23:05:49  -13.505485     4.9e+01
iter: 133  23:05:59  -13.520646     2.0e+00
iter: 134  23:06:09  -13.521329     1.6e-01
iter: 135  23:06:19  -13.520890     1.6e+00
iter: 136  23:06:29  -13.519022     7.7e+00
iter: 137  23:06:39  -13.518390     1.0e+01
iter: 138  23:06:49  -13.521580     8.3e-02
iter: 139  23:06:58  -13.521196     1.1e+00
iter: 140  23:07:08  -13.520142     3.4e+00
iter: 141  23:07:17  -13.505257     4.8e+01
iter: 142  23:07:27  -13.519999     2.6e+00
iter: 143  23:07:37  -13.520406     1.8e+00
iter: 144  23:07:47  -13.519098     5.5e+00
iter: 145  23:07:56  -13.511108     2.9e+01
iter: 146  23:08:06  -13.519687     2.9e+00
iter: 147  23:08:16  -13.520708     2.6e-01
iter: 148  23:08:26  -13.520381     1.3e+00
iter: 149  23:08:36  -13.504294     5.1e+01
iter: 150  23:08:46  -13.520233     1.6e+00
iter: 151  23:08:56  -13.520653     3.9e-01
iter: 152  23:09:05  -13.520246     1.6e+00
iter: 153  23:09:14  -13.520073     2.3e+00
iter: 154  23:09:24  -13.515773     1.5e+01
iter: 155  23:09:34  -13.520599     4.0e-01
iter: 156  23:09:44  -13.520609     5.2e-01
iter: 157  23:09:53  -13.519955     2.7e+00
iter: 158  23:10:03  -13.509377     3.3e+01
iter: 159  23:10:13  -13.520374     1.3e+00
iter: 160  23:10:23  -13.520829     2.0e-02
iter: 161  23:10:32  -13.519972     2.4e+00
iter: 162  23:10:42  -13.519915     2.4e+00
iter: 163  23:10:52  -13.513192     2.3e+01
iter: 164  23:11:02  -13.520474     5.0e-01
iter: 165  23:11:11  -13.520602     1.6e-01
iter: 166  23:11:21  -13.520443     6.1e-01
iter: 167  23:11:30  -13.519796     2.5e+00
iter: 168  23:11:40  -13.520224     1.3e+00
iter: 169  23:11:49  -13.520592     2.0e-01
iter: 170  23:11:59  -13.520553     3.4e-01
iter: 171  23:12:09  -13.520486     4.4e-01
iter: 172  23:12:18  -13.514458     1.7e+01
iter: 173  23:12:28  -13.520470     2.9e-01
iter: 174  23:12:38  -13.520583     8.2e-03
iter: 175  23:12:48  -13.520402     4.4e-01
iter: 176  23:12:57  -13.520091     1.3e+00
iter: 177  23:13:07  -13.520469     1.5e-01
iter: 178  23:13:17  -13.520535     1.7e-02
iter: 179  23:13:26  -13.520363     4.7e-01
iter: 180  23:13:37  -13.519972     1.5e+00
iter: 181  23:13:47  -13.520478     1.6e-01
iter: 182  23:13:56  -13.520506     8.6e-02
iter: 183  23:14:06  -13.520454     2.1e-01
iter: 184  23:14:16  -13.518743     5.2e+00
iter: 185  23:14:26  -13.520358     3.7e-01
iter: 186  23:14:36  -13.520455     1.1e-01
iter: 187  23:14:46  -13.520285     5.7e-01
iter: 188  23:14:56  -13.520137     9.5e-01
iter: 189  23:15:06  -13.518257     6.6e+00
iter: 190  23:15:16  -13.520426     2.5e-02
iter: 191  23:15:26  -13.520426     5.8e-02
iter: 192  23:15:36  -13.520322     3.3e-01
iter: 193  23:15:45  -13.518857     4.3e+00
iter: 194  23:15:55  -13.520331     1.8e-01
iter: 195  23:16:05  -13.520392     5.0e-03
iter: 196  23:16:14  -13.520260     3.0e-01
iter: 197  23:16:24  -13.520235     2.9e-01
iter: 198  23:16:34  -13.518934     4.2e+00
iter: 199  23:16:44  -13.520279     7.7e-02
iter: 200  23:16:54  -13.520307     1.0e-02
iter: 201  23:17:04  -13.520291     7.4e-02
iter: 202  23:17:13  -13.520282     9.7e-02
iter: 203  23:17:23  -13.518983     3.6e+00
iter: 204  23:17:33  -13.520287     4.3e-02
iter: 205  23:17:43  -13.520300     4.6e-03
iter: 206  23:17:52  -13.520258     5.6e-02
iter: 207  23:18:03  -13.520091     4.9e-01
iter: 208  23:18:12  -13.520216     5.3e-02
iter: 209  23:18:22  -13.520220     2.0e-02
iter: 210  23:18:32  -13.520038     5.2e-01
iter: 211  23:18:42  -13.520207     3.6e-02
iter: 212  23:18:51  -13.520220     1.9e-02
iter: 213  23:19:01  -13.520225     2.5e-02
iter: 214  23:19:11  -13.519810     1.3e+00
iter: 215  23:19:21  -13.520215     4.9e-02
iter: 216  23:19:31  -13.520228     3.2e-03
iter: 217  23:19:41  -13.520199     6.8e-02
iter: 218  23:19:50  -13.520185     9.2e-02
iter: 219  23:20:00  -13.519936     8.0e-01
iter: 220  23:20:10  -13.520200     1.3e-02
iter: 221  23:20:20  -13.520206     1.7e-03
iter: 222  23:20:29  -13.520202     2.6e-02
iter: 223  23:20:39  -13.520161     1.6e-01
iter: 224  23:20:49  -13.520214     8.7e-03
iter: 225  23:20:58  -13.520214     4.6e-03
iter: 226  23:21:08  -13.520203     2.7e-02
iter: 227  23:21:18  -13.520127     2.2e-01
iter: 228  23:21:28  -13.520199     1.1e-02
iter: 229  23:21:37  -13.520200     1.2e-03
iter: 230  23:21:47  -13.520193     1.1e-02
iter: 231  23:21:57  -13.520156     1.1e-01
iter: 232  23:22:07  -13.520187     1.1e-02
iter: 233  23:22:17  -13.520192     2.6e-03
iter: 234  23:22:27  -13.520190     1.8e-02
iter: 235  23:22:37  -13.520171     7.5e-02
iter: 236  23:22:47  -13.520192     1.2e-02
iter: 237  23:22:57  -13.520194     1.1e-03
iter: 238  23:23:07  -13.520191     4.1e-03
iter: 239  23:23:16  -13.520165     5.3e-02
iter: 240  23:23:26  -13.520178     9.8e-03
iter: 241  23:23:36  -13.520180     2.5e-03
iter: 242  23:23:45  -13.520180     2.7e-03
iter: 243  23:23:55  -13.520180     5.8e-03
iter: 244  23:24:05  -13.520148     1.1e-01
iter: 245  23:24:15  -13.520183     1.6e-03
iter: 246  23:24:25  -13.520184     2.4e-04

Unoccupied orbitals converged after 246 iterations

Converged after 87 iterations.

Dipole moment: (0.085547, 0.097273, 0.281623) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.509486)
   1 H  ( 0.000000,  0.000000,  0.007170)
   2 H  ( 0.000000,  0.000000,  0.008354)
   3 H  ( 0.000000,  0.000000,  0.008267)

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

Kinetic:        +11.112182
Potential:      -11.188326
External:        +0.000000
XC:             -11.856850
Entropy (-ST):   +0.000000
Local:           +0.247615
SIC:             +1.929317
--------------------------
Free energy:     -9.756062
Extrapolated:    -9.756062

Spin contamination: 0.042391 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.28191    1.00000    -34.96359    1.00000
    1    -23.60504    1.00000    -23.85764    1.00000
    2    -23.55762    1.00000    -23.71218    1.00000
    3    -10.56373    0.00000    -20.82435    1.00000
    4     -2.33472    0.00000     -2.82732    1.00000
    5     -0.50141    0.00000     -3.27722    0.00000
    6     -0.36742    0.00000     -1.74552    0.00000
    7      0.23597    0.00000     -0.99289    0.00000
    8      0.51034    0.00000     -0.64349    0.00000
    9      0.53164    0.00000     -0.59243    0.00000
   10      0.55724    0.00000     -0.48251    0.00000
   11      0.76943    0.00000     -0.22395    0.00000
   12      0.78045    0.00000     -0.15726    0.00000
   13      0.80256    0.00000     -0.00880    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    2    -27.15620    1.00000    1    -27.14665    1.00000
    1    -27.14731    1.00000    3    -26.69241    1.00000
    0    -27.14105    1.00000    4    -26.47497    1.00000
    3    -10.48754    0.00000    0    -22.81784    1.00000
    4     -1.76105    0.00000    2     -3.05321    1.00000
    6     -0.32684    0.00000    5     -3.03264    0.00000
    5     -0.15959    0.00000    6     -1.45500    0.00000
    8      0.00912    0.00000    7     -0.99568    0.00000
    7      0.25052    0.00000    8     -0.70361    0.00000
   12      0.41215    0.00000   13     -0.59527    0.00000
   11      0.55922    0.00000    9     -0.54188    0.00000
   13      0.62682    0.00000   12     -0.41968    0.00000
    9      0.62731    0.00000   10     -0.24403    0.00000
   10      0.67022    0.00000   11     -0.13628    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.817426 -11.035582  -0.218156    1.000  1.000
band:   1   10.805288 -11.019732  -0.214444    1.000  1.000
band:   2   10.840054 -11.058646  -0.218592    1.000  1.000
---------------------------------------------------------
Total       32.462768 -33.113960  -0.651192


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.825907 -10.154348  -0.328441    1.000  1.000
band:   1   10.326598 -10.543986  -0.217388    1.000  1.000
band:   2    2.046541  -2.341244  -0.294704    1.000  1.000
band:   3   10.144302 -10.358422  -0.214120    1.000  1.000
band:   4   10.035851 -10.259325  -0.223474    1.000  1.000
---------------------------------------------------------
Total       42.379199 -43.657325  -1.278126


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.480     0.003   0.0% |
 Atomic:                                0.000     0.000   0.0% |
  XC Correction:                        0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:         0.000     0.000   0.0% |
 Communicate:                           0.139     0.139   0.0% |
 Hartree integrate/restrict:            0.198     0.198   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.578     0.043   0.0% |
  Communicate from 1D:                  0.108     0.108   0.0% |
  Communicate from 2D:                  0.132     0.132   0.0% |
  Communicate to 1D:                    0.095     0.095   0.0% |
  Communicate to 2D:                    0.096     0.096   0.0% |
  FFT 1D:                               0.024     0.024   0.0% |
  FFT 2D:                               0.080     0.080   0.0% |
 XC 3D grid:                            2.548     2.548   0.0% |
 vbar:                                  0.010     0.010   0.0% |
LCAO initialization:                    1.452     0.755   0.0% |
 LCAO eigensolver:                      0.411     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.244     0.244   0.0% |
  Orbital Layouts:                      0.163     0.163   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.085     0.085   0.0% |
 Set positions (LCAO WFS):              0.201     0.185   0.0% |
  Basic WFS set positions:              0.013     0.013   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          37841.723     9.762   0.0% |
 Apply hamiltonian:                     1.332     1.332   0.0% |
 Direct Minimisation step:          37798.116   307.296   0.8% |
  Get Search Direction:              2899.625  2899.625   7.6% |--|
  Gradient unoccupied orbitals:       341.056    91.493   0.2% |
   Apply hamiltonian:                 198.114   198.114   0.5% |
   Orthonormalize:                     51.449     0.144   0.0% |
    calc_s_matrix:                      8.304     8.304   0.0% |
    inverse-cholesky:                  20.920    20.920   0.1% |
    projections:                        0.082     0.082   0.0% |
    rotate_psi_s:                      21.999    21.999   0.1% |
  Inner loop:                       34227.622   419.717   1.1% |
   Density:                             2.515     0.000   0.0% |
    Atomic density matrices:            0.342     0.342   0.0% |
    Mix:                                1.802     1.802   0.0% |
    Multipole moments:                  0.124     0.124   0.0% |
    Pseudo density:                     0.246     0.246   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            25946.777   129.996   0.3% |
    KS e/g grid calculations:        2546.692    60.031   0.2% |
     Apply hamiltonian:              2486.661  2486.661   6.6% |--|
    SIC e/g grid calculations:      23034.528    80.445   0.2% |
     Get Pseudo Potential:          20738.916 20738.916  54.7% |---------------------|
     PAW:                            2215.168  2215.168   5.8% |-|
    Unitary gradients:                235.561   235.561   0.6% |
   Hamiltonian:                        26.545     0.028   0.0% |
    Atomic:                             0.001     0.001   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.015     0.015   0.0% |
    Communicate:                        0.857     0.857   0.0% |
    Hartree integrate/restrict:         0.851     0.851   0.0% |
    New Kinetic Energy:                 3.030     3.030   0.0% |
    Poisson:                            3.614     0.305   0.0% |
     Communicate from 1D:               0.632     0.632   0.0% |
     Communicate from 2D:               0.546     0.546   0.0% |
     Communicate to 1D:                 0.542     0.542   0.0% |
     Communicate to 2D:                 0.510     0.510   0.0% |
     FFT 1D:                            0.333     0.333   0.0% |
     FFT 2D:                            0.747     0.747   0.0% |
    XC 3D grid:                        18.090    18.090   0.0% |
    vbar:                               0.058     0.058   0.0% |
   Unitary matrix:                      1.372     1.372   0.0% |
   Update Kohn-Sham energy:          7830.695     0.151   0.0% |
    Density:                          679.773     0.078   0.0% |
     Atomic density matrices:         130.424   130.424   0.3% |
     Mix:                             464.596   464.596   1.2% |
     Multipole moments:                25.973    25.973   0.1% |
     Pseudo density:                   58.703    58.632   0.2% |
      Symmetrize density:               0.070     0.070   0.0% |
    Hamiltonian:                     7150.771     4.769   0.0% |
     Atomic:                            0.651     0.644   0.0% |
      XC Correction:                    0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:     0.726     0.726   0.0% |
     Communicate:                     246.714   246.714   0.7% |
     Hartree integrate/restrict:      233.950   233.950   0.6% |
     New Kinetic Energy:              771.783   771.783   2.0% ||
     Poisson:                        1016.333    70.272   0.2% |
      Communicate from 1D:            168.204   168.204   0.4% |
      Communicate from 2D:            175.058   175.058   0.5% |
      Communicate to 1D:              152.306   152.306   0.4% |
      Communicate to 2D:              186.767   186.767   0.5% |
      FFT 1D:                          82.036    82.036   0.2% |
      FFT 2D:                         181.689   181.689   0.5% |
     XC 3D grid:                     4859.949  4859.949  12.8% |----|
     vbar:                             15.897    15.897   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                      22.517     0.031   0.0% |
   calc_s_matrix:                       3.107     3.107   0.0% |
   inverse-cholesky:                   10.934    10.934   0.0% |
   projections:                         0.014     0.014   0.0% |
   rotate_psi_s:                        8.432     8.432   0.0% |
 Inner loop:                           23.353     0.931   0.0% |
  Energy and gradients:                18.458     0.039   0.0% |
   KS e/g grid calculations:            1.195     0.029   0.0% |
    Apply hamiltonian:                  1.166     1.166   0.0% |
   SIC e/g grid calculations:          17.041     0.096   0.0% |
    Get Pseudo Potential:              15.196    15.196   0.0% |
    PAW:                                1.749     1.749   0.0% |
   Unitary gradients:                   0.183     0.183   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              3.964     0.000   0.0% |
   Density:                             0.427     0.000   0.0% |
    Atomic density matrices:            0.186     0.186   0.0% |
    Mix:                                0.195     0.195   0.0% |
    Multipole moments:                  0.009     0.009   0.0% |
    Pseudo density:                     0.037     0.037   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         3.537     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:                        0.109     0.109   0.0% |
    Hartree integrate/restrict:         0.113     0.113   0.0% |
    New Kinetic Energy:                 0.394     0.394   0.0% |
    Poisson:                            0.569     0.043   0.0% |
     Communicate from 1D:               0.134     0.134   0.0% |
     Communicate from 2D:               0.085     0.085   0.0% |
     Communicate to 1D:                 0.042     0.042   0.0% |
     Communicate to 2D:                 0.152     0.152   0.0% |
     FFT 1D:                            0.040     0.040   0.0% |
     FFT 2D:                            0.073     0.073   0.0% |
    XC 3D grid:                         2.329     2.329   0.0% |
    vbar:                               0.019     0.019   0.0% |
 Orthonormalize:                        0.469     0.000   0.0% |
  Orthonormalize:                       0.469     0.000   0.0% |
   calc_s_matrix:                       0.055     0.055   0.0% |
   inverse-cholesky:                    0.276     0.276   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.138     0.138   0.0% |
 SIC e/g grid calculations:             8.691     0.068   0.0% |
  Get Pseudo Potential:                 7.681     7.681   0.0% |
  PAW:                                  0.942     0.942   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 98.216    98.216   0.3% |
--------------------------------------------------------------
Total:                                        37944.872 100.0%

Memory usage: 2.18 GiB
Date: Sat Aug 26 23:25:04 2023
