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

User:   aes38@compute-77
Date:   Sat Aug 26 12:52:39 2023
Arch:   x86_64
Pid:    778102
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/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/Real/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: {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: 335.00 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: 406.89 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 14:14:50    -8.241948  +1.91  -1.80    -2.0000
iter:   2 14:45:17    -9.569761  +2.06  -1.83    -2.0000
iter:   3 15:57:53    -9.601399  +0.73  -1.87    -2.0000
iter:   4 16:32:21    -9.745629  +0.53  -2.14    -2.0000
iter:   5 17:42:16   -10.508403  +0.80  -1.83    -2.0000
iter:   6 18:35:09    -9.715945  -0.31  -4.65c   -2.0000
iter:   7 19:00:04    -9.722083  +0.07  -2.23    -2.0000
iter:   8 19:22:18    -9.741552  -0.40  -3.74    -2.0000
iter:   9 19:35:34    -9.749844  -1.19  -4.22c   -2.0000
iter:  10 19:47:07    -9.751039  -0.61  -4.26c   -2.0000
iter:  11 20:11:51    -9.696603  +1.32  -4.50c   -2.0000
iter:  12 20:24:53    -9.753621  +0.06  -4.85c   -2.0000
iter:  13 20:34:08    -9.758019  -1.04  -4.74c   -2.0000
iter:  14 20:45:49    -9.758921  -0.97  -4.20c   -2.0000
iter:  15 20:56:53    -9.758040c -0.32  -5.20c   -2.0000
iter:  16 21:09:02    -9.755955c +0.04  -3.92    -2.0000
iter:  17 21:17:41    -9.759227c -1.02  -4.88c   -2.0000
iter:  18 21:26:38    -9.759839c -1.50  -3.80    -2.0000
iter:  19 21:35:32    -9.759901c -1.31  -3.00    -2.0000
iter:  20 21:44:58    -9.759220c -0.52  -5.47c   -2.0000
iter:  21 21:54:50    -9.760040c -1.59  -4.26c   -2.0000
iter:  22 21:57:56    -9.760128c -2.02  -5.68c   -2.0000
iter:  23 22:05:59    -9.760140c -1.78  -4.64c   -2.0000
iter:  24 22:14:00    -9.760014c -1.22  -5.41c   -2.0000
iter:  25 22:14:38    -9.760178c -2.23  -4.54c   -2.0000
iter:  26 22:15:16    -9.760202c -2.62  -4.18c   -2.0000
iter:  27 22:17:17    -9.760207c -2.52  -4.94c   -2.0000
iter:  28 22:20:36    -9.760100c -1.36  -5.59c   -2.0000
iter:  29 22:21:13    -9.760219c -3.77  -4.84c   -2.0000
iter:  30 22:21:50    -9.760220c -4.29  -4.98c   -2.0000
iter:  31 22:22:27    -9.760220c -3.51  -4.47c   -2.0000
iter:  32 22:23:04    -9.760203c -2.20  -4.44c   -2.0000
iter:  33 22:23:40    -9.760222c -4.15  -5.05c   -2.0000
iter:  34 22:24:17    -9.760222c -5.13  -5.50c   -2.0000
iter:  35 22:24:53    -9.760222c -4.57  -5.14c   -2.0000
iter:  36 22:25:29    -9.760222c -3.83  -5.20c   -2.0000
iter:  37 22:26:05    -9.760222c -4.83  -5.40c   -2.0000
iter:  38 22:26:42    -9.760222c -5.21  -5.38c   -2.0000
iter:  39 22:27:19    -9.760222c -4.70  -5.27c   -2.0000
iter:  40 22:27:56    -9.760222c -3.81  -4.99c   -2.0000
iter:  41 22:28:33    -9.760222c -5.09  -5.72c   -2.0000
iter:  42 22:29:09    -9.760222c -5.33  -5.67c   -2.0000
iter:  43 22:29:45    -9.760222c -4.61  -5.24c   -2.0000
iter:  44 22:30:22    -9.760222c -4.12  -4.92c   -2.0000
iter:  45 22:33:45    -9.760222c -3.79  -5.58c   -2.0000
iter:  46 22:34:21    -9.760222c -4.36  -5.06c   -2.0000
iter:  47 22:34:58    -9.760222c -4.44  -5.44c   -2.0000
iter:  48 22:35:34    -9.760222c -3.84  -4.78c   -2.0000
iter:  49 22:36:12    -9.760222c -4.50  -4.98c   -2.0000
iter:  50 22:36:48    -9.760222c -4.46  -5.05c   -2.0000
iter:  51 22:41:31    -9.760222c -4.26  -5.68c   -2.0000
iter:  52 22:42:09    -9.760221c -3.19  -4.54c   -2.0000
iter:  53 22:42:46    -9.760223c -4.42  -4.74c   -2.0000
iter:  54 22:43:22    -9.760223c -6.00  -5.48c   -2.0000
iter:  55 22:43:59    -9.760223c -5.29  -5.26c   -2.0000
iter:  56 22:44:37    -9.760223c -4.46  -4.79c   -2.0000
iter:  57 22:45:14    -9.760223c -3.96  -4.44c   -2.0000
iter:  58 22:45:50    -9.760223c -4.88  -4.86c   -2.0000
iter:  59 22:46:27    -9.760223c -4.76  -5.22c   -2.0000
iter:  60 22:47:04    -9.760223c -4.50  -4.38c   -2.0000
iter:  61 22:51:36    -9.760222c -3.60  -5.38c   -2.0000
iter:  62 22:52:13    -9.760223c -4.65  -4.58c   -2.0000
iter:  63 22:52:50    -9.760223c -5.63  -4.35c   -2.0000
iter:  64 22:55:30    -9.760223c -4.99  -4.46c   -2.0000
iter:  65 22:56:07    -9.760223c -4.59  -4.64c   -2.0000
iter:  66 23:00:25    -9.760223c -4.48  -4.76c   -2.0000
iter:  67 23:01:02    -9.760223c -4.60  -4.79c   -2.0000
iter:  68 23:01:40    -9.760223c -5.43  -4.56c   -2.0000
iter:  69 23:02:17    -9.760223c -4.64  -4.86c   -2.0000
iter:  70 23:02:54    -9.760223c -5.55  -4.97c   -2.0000
iter:  71 23:06:18    -9.760223c -4.96  -6.13c   -2.0000
iter:  72 23:06:55    -9.760223c -4.98  -4.89c   -2.0000
iter:  73 23:11:43    -9.760223c -4.15  -5.10c   -2.0000
iter:  74 23:12:20    -9.760223c -4.08  -4.95c   -2.0000
iter:  75 23:12:57    -9.760223c -5.64  -4.83c   -2.0000
iter:  76 23:13:33    -9.760223c -5.73  -4.91c   -2.0000
iter:  77 23:14:11    -9.760223c -4.83  -4.81c   -2.0000
iter:  78 23:18:42    -9.760223c -4.39  -5.25c   -2.0000
iter:  79 23:19:19    -9.760223c -4.53  -4.43c   -2.0000
iter:  80 23:25:41    -9.760219c -2.90  -4.75c   -2.0000
iter:  81 23:27:21    -9.760220c -2.95  -5.56c   -2.0000
iter:  82 23:28:55    -9.760219c -2.80  -4.79c   -2.0000
iter:  83 23:29:07    -9.760223c -5.98  -4.26c   -2.0000
iter:  84 23:30:47    -9.760223c -4.14  -5.37c   -2.0000
iter:  85 23:30:58    -9.760223c -4.78  -4.44c   -2.0000
iter:  86 23:32:38    -9.760222c -3.52  -5.31c   -2.0000
iter:  87 23:32:49    -9.760223c -4.15  -4.26c   -2.0000
iter:  88 23:34:29    -9.760223c -4.57  -5.13c   -2.0000
iter:  89 23:34:41    -9.760223c -4.13  -4.23c   -2.0000
iter:  90 23:36:22    -9.760219c -2.83  -5.09c   -2.0000
iter:  91 23:38:02    -9.760223c -4.57  -5.25c   -2.0000
iter:  92 23:38:14    -9.760223c -4.50  -4.54c   -2.0000
iter:  93 23:38:26    -9.760223c -5.30  -4.76c   -2.0000
iter:  94 23:39:36    -9.760223c -5.04  -5.78c   -2.0000
iter:  95 23:39:47    -9.760223c -5.10  -4.74c   -2.0000
iter:  96 23:41:27    -9.760221c -3.17  -5.95c   -2.0000
iter:  97 23:41:38    -9.760222c -3.62  -4.19c   -2.0000
iter:  98 23:43:23    -9.760223c -3.89  -4.62c   -2.0000
iter:  99 23:43:35    -9.760223c -4.29  -4.36c   -2.0000
iter: 100 23:45:17    -9.760222c -3.52  -5.74c   -2.0000
iter: 101 23:45:28    -9.760223c -4.35  -4.49c   -2.0000
iter: 102 23:47:09    -9.760223c -5.10  -5.37c   -2.0000
iter: 103 23:47:20    -9.760223c -4.58  -4.69c   -2.0000
iter: 104 23:47:31    -9.760223c -3.91  -4.47c   -2.0000
iter: 105 23:47:43    -9.760223c -5.66  -5.33c   -2.0000
iter: 106 23:47:54    -9.760223c -5.56  -5.98c   -2.0000
iter: 107 23:48:40    -9.760223c -4.57  -4.97c   -2.0000
iter: 108 23:48:52    -9.760223c -4.69  -5.13c   -2.0000
iter: 109 23:49:03    -9.760223c -4.39  -4.78c   -2.0000
iter: 110 23:50:03    -9.760223c -5.15  -5.59c   -2.0000
iter: 111 23:50:15    -9.760223c -5.27  -4.87c   -2.0000
iter: 112 23:51:15    -9.760223c -3.94  -4.89c   -2.0000
iter: 113 23:51:27    -9.760223c -4.34  -4.62c   -2.0000
iter: 114 23:53:09    -9.760223c -4.72  -5.30c   -2.0000
iter: 115 23:53:21    -9.760223c -5.12  -4.55c   -2.0000
iter: 116 23:55:00    -9.760222c -3.58  -5.79c   -2.0000
iter: 117 23:55:12    -9.760223c -3.80  -4.52c   -2.0000
iter: 118 23:56:47    -9.760223c -4.37  -4.35c   -2.0000
iter: 119 23:56:59    -9.760223c -5.08  -4.63c   -2.0000
iter: 120 23:58:36    -9.760222c -3.75  -3.20    -2.0000
iter: 121 23:58:47    -9.760223c -4.12  -4.61c   -2.0000
iter: 122 00:00:27    -9.760223c -4.76  -5.53c   -2.0000
iter: 123 00:00:38    -9.760223c -4.95  -4.65c   -2.0000
iter: 124 00:02:14    -9.760222c -3.52  -5.18c   -2.0000
iter: 125 00:02:25    -9.760223c -4.41  -4.64c   -2.0000
iter: 126 00:04:00    -9.760223c -4.86  -4.53c   -2.0000
iter: 127 00:04:11    -9.760223c -5.11  -4.71c   -2.0000
iter: 128 00:05:48    -9.760222c -3.57  -5.48c   -2.0000
iter: 129 00:06:00    -9.760223c -4.48  -4.75c   -2.0000
iter: 130 00:07:35    -9.760223c -4.90  -5.20c   -2.0000
iter: 131 00:07:47    -9.760223c -5.49  -4.91c   -2.0000
iter: 132 00:07:58    -9.760223c -4.13  -4.75c   -2.0000
iter: 133 00:08:09    -9.760223c -5.18  -5.24c   -2.0000
iter: 134 00:08:21    -9.760223c -5.84  -5.68c   -2.0000
iter: 135 00:08:32    -9.760223c -5.52  -5.29c   -2.0000
iter: 136 00:09:23    -9.760223c -4.38  -5.08c   -2.0000
iter: 137 00:09:34    -9.760223c -3.80  -4.89c   -2.0000
iter: 138 00:09:46    -9.760223c -4.33  -4.83c   -2.0000
iter: 139 00:11:25    -9.760223c -4.35  -5.10c   -2.0000
iter: 140 00:11:37    -9.760223c -3.98  -4.44c   -2.0000
iter: 141 00:13:19    -9.760221c -3.26  -5.24c   -2.0000
iter: 142 00:14:29    -9.760223c -4.32  -5.36c   -2.0000
iter: 143 00:14:40    -9.760223c -4.56  -4.90c   -2.0000
iter: 144 00:14:52    -9.760223c -5.33  -5.37c   -2.0000
iter: 145 00:15:03    -9.760223c -5.46  -4.92c   -2.0000
iter: 146 00:15:14    -9.760223c -5.09  -5.01c   -2.0000
iter: 147 00:16:50    -9.760223c -4.28  -5.11c   -2.0000
iter: 148 00:18:08    -9.760223c -4.30  -5.16c   -2.0000
iter: 149 00:18:19    -9.760218c -2.73  -4.78c   -2.0000
iter: 150 00:18:31    -9.760223c -5.04  -5.38c   -2.0000
iter: 151 00:18:42    -9.760223c -5.99  -5.09c   -2.0000
iter: 152 00:19:38    -9.760223c -5.08  -4.11c   -2.0000
iter: 153 00:21:00    -9.760223c -6.15c -4.20c   -2.0000

Occupied states converged after 1562 KS and 1790 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  00:21:02  -13.445798     5.3e+01
iter:   2  00:21:05  -13.534200     1.2e+01
iter:   3  00:21:07  -13.534834     2.3e+01
iter:   4  00:21:10  -13.382967     4.8e+02
iter:   5  00:21:12  -13.499115     1.1e+02
iter:   6  00:21:14  -13.534619     3.3e+01
iter:   7  00:21:16  -13.554110     4.9e+00
iter:   8  00:21:18  -13.554029     7.4e+00
iter:   9  00:21:21  -13.550288     9.1e+00
iter:  10  00:21:23  -13.539597     4.0e+01
iter:  11  00:21:25  -13.533397     6.8e+01
iter:  12  00:21:27  -13.555895     4.6e+00
iter:  13  00:21:30  -13.555593     5.9e+00
iter:  14  00:21:32  -13.553597     9.5e+00
iter:  15  00:21:34  -13.551422     1.6e+01
iter:  16  00:21:36  -13.525584     7.3e+01
iter:  17  00:21:38  -13.555542     1.2e+00
iter:  18  00:21:41  -13.556300     4.8e-01
iter:  19  00:21:43  -13.555301     3.2e+00
iter:  20  00:21:45  -13.546305     2.7e+01
iter:  21  00:21:47  -13.554699     1.1e+00
iter:  22  00:21:49  -13.555083     1.3e+00
iter:  23  00:21:52  -13.554203     4.3e+00
iter:  24  00:21:54  -13.541595     3.9e+01
iter:  25  00:21:56  -13.553733     3.1e+00
iter:  26  00:21:58  -13.554891     4.8e-01
iter:  27  00:22:00  -13.554385     1.9e+00
iter:  28  00:22:03  -13.553489     4.4e+00
iter:  29  00:22:05  -13.531386     6.7e+01
iter:  30  00:22:07  -13.554250     7.8e-01
iter:  31  00:22:09  -13.554679     1.2e-01
iter:  32  00:22:12  -13.554454     1.3e+00
iter:  33  00:22:14  -13.554111     1.7e+00
iter:  34  00:22:16  -13.550610     1.1e+01
iter:  35  00:22:18  -13.554422     1.6e-01
iter:  36  00:22:20  -13.554472     4.8e-01
iter:  37  00:22:23  -13.554262     1.2e+00
iter:  38  00:22:25  -13.552361     6.4e+00
iter:  39  00:22:27  -13.554223     4.7e-01
iter:  40  00:22:29  -13.554452     2.7e-01
iter:  41  00:22:31  -13.553832     2.3e+00
iter:  42  00:22:34  -13.553510     3.4e+00
iter:  43  00:22:36  -13.554562     4.0e-01
iter:  44  00:22:38  -13.554711     7.4e-02
iter:  45  00:22:40  -13.554655     2.3e-01
iter:  46  00:22:42  -13.553542     3.5e+00
iter:  47  00:22:45  -13.554626     2.1e-01
iter:  48  00:22:47  -13.554706     6.0e-02
iter:  49  00:22:49  -13.554667     2.3e-01
iter:  50  00:22:51  -13.554246     1.6e+00
iter:  51  00:22:53  -13.554683     2.1e-01
iter:  52  00:22:56  -13.554755     4.8e-02
iter:  53  00:22:58  -13.554719     2.0e-01
iter:  54  00:23:00  -13.554518     8.2e-01
iter:  55  00:23:02  -13.554639     3.9e-01
iter:  56  00:23:04  -13.554767     3.9e-02
iter:  57  00:23:07  -13.554759     1.2e-01
iter:  58  00:23:09  -13.554768     1.0e-01
iter:  59  00:23:11  -13.553514     3.6e+00
iter:  60  00:23:13  -13.554759     1.1e-01
iter:  61  00:23:16  -13.554817     1.6e-02
iter:  62  00:23:18  -13.554800     1.4e-01
iter:  63  00:23:20  -13.554662     5.5e-01
iter:  64  00:23:23  -13.554697     3.4e-01
iter:  65  00:23:25  -13.554824     2.5e-02
iter:  66  00:23:28  -13.554796     1.7e-01
iter:  67  00:23:30  -13.554659     5.9e-01
iter:  68  00:23:32  -13.554759     1.7e-01
iter:  69  00:23:35  -13.554821     3.6e-02
iter:  70  00:23:37  -13.554825     1.1e-01
iter:  71  00:23:39  -13.554646     7.2e-01
iter:  72  00:23:42  -13.554839     1.7e-01
iter:  73  00:23:44  -13.554880     4.7e-02
iter:  74  00:23:46  -13.554861     1.1e-01
iter:  75  00:23:48  -13.554856     1.4e-01
iter:  76  00:23:51  -13.554800     2.9e-01
iter:  77  00:23:53  -13.554903     1.7e-02
iter:  78  00:23:55  -13.554885     8.8e-02
iter:  79  00:23:58  -13.554664     6.9e-01
iter:  80  00:24:00  -13.554883     9.8e-02
iter:  81  00:24:02  -13.554920     3.1e-02
iter:  82  00:24:05  -13.554938     3.0e-02
iter:  83  00:24:07  -13.554575     1.2e+00
iter:  84  00:24:09  -13.554925     1.4e-01
iter:  85  00:24:11  -13.554949     8.4e-02
iter:  86  00:24:14  -13.554916     1.9e-01
iter:  87  00:24:16  -13.554864     3.9e-01
iter:  88  00:24:18  -13.553068     5.9e+00
iter:  89  00:24:21  -13.554989     4.6e-02
iter:  90  00:24:23  -13.555009     1.6e-02
iter:  91  00:24:25  -13.554950     2.8e-01
iter:  92  00:24:28  -13.555001     2.0e-01
iter:  93  00:24:30  -13.554371     2.2e+00
iter:  94  00:24:32  -13.555105     2.4e-02
iter:  95  00:24:34  -13.555115     1.7e-02
iter:  96  00:24:37  -13.555079     1.8e-01
iter:  97  00:24:39  -13.555080     1.9e-01
iter:  98  00:24:41  -13.553974     3.6e+00
iter:  99  00:24:43  -13.555149     2.0e-02
iter: 100  00:24:46  -13.555156     1.2e-02
iter: 101  00:24:48  -13.555096     2.1e-01
iter: 102  00:24:50  -13.555097     2.2e-01
iter: 103  00:24:53  -13.555026     5.3e-01
iter: 104  00:24:55  -13.555226     7.7e-03
iter: 105  00:24:57  -13.555218     1.4e-01
iter: 106  00:25:00  -13.555248     1.3e-01
iter: 107  00:25:02  -13.554360     2.9e+00
iter: 108  00:25:04  -13.555316     2.8e-02
iter: 109  00:25:06  -13.555327     5.0e-03
iter: 110  00:25:09  -13.555301     1.0e-01
iter: 111  00:25:11  -13.555240     2.8e-01
iter: 112  00:25:13  -13.555321     5.1e-02
iter: 113  00:25:15  -13.555363     1.2e-02
iter: 114  00:25:18  -13.555228     6.2e-01
iter: 115  00:25:20  -13.555420     1.1e-01
iter: 116  00:25:22  -13.555451     2.8e-02
iter: 117  00:25:25  -13.555462     1.3e-02
iter: 118  00:25:27  -13.555450     6.2e-02
iter: 119  00:25:29  -13.555147     9.8e-01
iter: 120  00:25:32  -13.555450     7.8e-02
iter: 121  00:25:34  -13.555477     1.8e-02
iter: 122  00:25:36  -13.555457     9.5e-02
iter: 123  00:25:39  -13.555390     3.7e-01
iter: 124  00:25:41  -13.555414     3.3e-01
iter: 125  00:25:43  -13.555525     1.5e-02
iter: 126  00:25:45  -13.555524     4.4e-02
iter: 127  00:25:48  -13.555525     7.7e-02
iter: 128  00:25:50  -13.555347     6.0e-01
iter: 129  00:25:52  -13.555531     4.9e-02
iter: 130  00:25:55  -13.555543     1.7e-02
iter: 131  00:25:57  -13.555518     8.8e-02
iter: 132  00:25:59  -13.555480     1.9e-01
iter: 133  00:26:01  -13.555276     7.7e-01
iter: 134  00:26:04  -13.555535     6.6e-03
iter: 135  00:26:06  -13.555533     4.1e-02
iter: 136  00:26:08  -13.555527     9.9e-02
iter: 137  00:26:11  -13.555514     1.9e-01
iter: 138  00:26:13  -13.555563     5.3e-02
iter: 139  00:26:15  -13.555582     9.4e-03
iter: 140  00:26:17  -13.555573     4.1e-02
iter: 141  00:26:20  -13.555480     3.2e-01
iter: 142  00:26:22  -13.555527     1.6e-01
iter: 143  00:26:24  -13.555507     1.8e-01
iter: 144  00:26:27  -13.555558     2.7e-02
iter: 145  00:26:29  -13.555562     4.0e-02
iter: 146  00:26:31  -13.555530     1.6e-01
iter: 147  00:26:33  -13.555451     3.9e-01
iter: 148  00:26:36  -13.555585     1.9e-02
iter: 149  00:26:38  -13.555583     7.1e-02
iter: 150  00:26:40  -13.555572     1.2e-01
iter: 151  00:26:43  -13.555233     1.1e+00
iter: 152  00:26:45  -13.555599     2.3e-02
iter: 153  00:26:47  -13.555605     4.1e-03
iter: 154  00:26:49  -13.555585     5.6e-02
iter: 155  00:26:52  -13.555583     5.6e-02
iter: 156  00:26:54  -13.555521     2.3e-01
iter: 157  00:26:56  -13.555600     5.0e-03
iter: 158  00:26:59  -13.555585     7.9e-02
iter: 159  00:27:01  -13.555602     4.8e-02
iter: 160  00:27:03  -13.555474     4.3e-01
iter: 161  00:27:05  -13.555607     1.3e-02
iter: 162  00:27:08  -13.555607     8.6e-03
iter: 163  00:27:10  -13.555581     6.1e-02
iter: 164  00:27:12  -13.555442     4.5e-01
iter: 165  00:27:15  -13.555572     5.0e-02
iter: 166  00:27:17  -13.555575     2.7e-02
iter: 167  00:27:19  -13.555572     3.4e-02
iter: 168  00:27:22  -13.555333     7.6e-01
iter: 169  00:27:24  -13.555579     2.1e-02
iter: 170  00:27:26  -13.555588     6.5e-04
iter: 171  00:27:28  -13.555588     1.0e-02
iter: 172  00:27:31  -13.555557     9.9e-02
iter: 173  00:27:33  -13.555577     2.3e-02
iter: 174  00:27:35  -13.555582     4.7e-03
iter: 175  00:27:38  -13.555577     1.4e-02
iter: 176  00:27:40  -13.555565     3.8e-02
iter: 177  00:27:42  -13.555508     1.9e-01
iter: 178  00:27:45  -13.555574     5.6e-03
iter: 179  00:27:47  -13.555578     1.1e-03
iter: 180  00:27:49  -13.555576     1.6e-02
iter: 181  00:27:51  -13.555576     2.0e-02
iter: 182  00:27:54  -13.555314     8.1e-01
iter: 183  00:27:56  -13.555577     5.4e-03
iter: 184  00:27:58  -13.555578     5.1e-04
iter: 185  00:28:01  -13.555568     1.4e-02
iter: 186  00:28:03  -13.555560     2.4e-02
iter: 187  00:28:05  -13.555446     3.5e-01
iter: 188  00:28:08  -13.555563     7.1e-04
iter: 189  00:28:10  -13.555563     5.2e-03
iter: 190  00:28:12  -13.555556     3.2e-02
iter: 191  00:28:14  -13.555560     1.8e-02
iter: 192  00:28:17  -13.555539     7.7e-02
iter: 193  00:28:19  -13.555562     1.1e-03
iter: 194  00:28:21  -13.555559     7.3e-03
iter: 195  00:28:23  -13.555550     2.2e-02
iter: 196  00:28:26  -13.555451     3.0e-01
iter: 197  00:28:28  -13.555548     5.8e-03
iter: 198  00:28:30  -13.555550     2.9e-04

Unoccupied orbitals converged after 198 iterations

Converged after 153 iterations.

Dipole moment: (-0.152670, -0.025731, 0.287669) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.510285)
   1 H  ( 0.000000,  0.000000,  0.008948)
   2 H  ( 0.000000,  0.000000,  0.008754)
   3 H  ( 0.000000,  0.000000,  0.006334)

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

Kinetic:        +11.162709
Potential:      -11.216365
External:        +0.000000
XC:             -11.887920
Entropy (-ST):   +0.000000
Local:           +0.246962
SIC:             +1.934390
--------------------------
Free energy:     -9.760223
Extrapolated:    -9.760223

Spin contamination: 0.042567 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.26904    1.00000    -34.93729    1.00000
    1    -23.61463    1.00000    -23.81568    1.00000
    2    -23.52317    1.00000    -23.69301    1.00000
    3    -10.55006    0.00000    -20.85246    1.00000
    4     -2.32342    0.00000     -2.83128    1.00000
    5     -0.50530    0.00000     -3.26683    0.00000
    6     -0.34168    0.00000     -1.72080    0.00000
    7      0.23676    0.00000     -0.98595    0.00000
    8      0.50370    0.00000     -0.64334    0.00000
    9      0.51394    0.00000     -0.57159    0.00000
   10      0.57268    0.00000     -0.46808    0.00000
   11      0.75875    0.00000     -0.21761    0.00000
   12      0.77483    0.00000     -0.15603    0.00000
   13      0.81337    0.00000     -0.01151    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
    1    -27.21114    1.00000    1    -27.11738    1.00000
    2    -27.10534    1.00000    2    -26.69588    1.00000
    0    -27.09037    1.00000    3    -26.38975    1.00000
    3    -10.54370    0.00000    0    -22.86831    1.00000
    4     -1.72311    0.00000    4     -3.05839    1.00000
    6     -0.23253    0.00000    5     -3.01185    0.00000
    5     -0.16295    0.00000    6     -1.36136    0.00000
    8      0.20335    0.00000    7     -0.96607    0.00000
    7      0.24207    0.00000   13     -0.72830    0.00000
   13      0.41830    0.00000   12     -0.55472    0.00000
   12      0.46992    0.00000    9     -0.51679    0.00000
   11      0.52893    0.00000   11     -0.47325    0.00000
   10      0.62465    0.00000    8     -0.28400    0.00000
    9      0.62864    0.00000   10     -0.14539    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.820238 -11.038929  -0.218691    1.000  1.000
band:   1   10.830439 -11.048230  -0.217791    1.000  1.000
band:   2   10.810053 -11.024506  -0.214452    1.000  1.000
---------------------------------------------------------
Total       32.460730 -33.111665  -0.650934


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.879222 -10.204980  -0.325757    1.000  1.000
band:   1   10.156131 -10.378499  -0.222368    1.000  1.000
band:   2   10.191259 -10.403924  -0.212664    1.000  1.000
band:   3   10.083941 -10.301852  -0.217911    1.000  1.000
band:   4    2.063173  -2.367929  -0.304756    1.000  1.000
---------------------------------------------------------
Total       42.373727 -43.657183  -1.283456


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.799     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:                           0.162     0.162   0.0% |
 Hartree integrate/restrict:            0.177     0.177   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.634     0.016   0.0% |
  Communicate from 1D:                  0.131     0.131   0.0% |
  Communicate from 2D:                  0.146     0.146   0.0% |
  Communicate to 1D:                    0.103     0.103   0.0% |
  Communicate to 2D:                    0.103     0.103   0.0% |
  FFT 1D:                               0.029     0.029   0.0% |
  FFT 2D:                               0.106     0.106   0.0% |
 XC 3D grid:                            2.809     2.809   0.0% |
 vbar:                                  0.010     0.010   0.0% |
LCAO initialization:                    1.420     0.703   0.0% |
 LCAO eigensolver:                      0.419     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.247     0.247   0.0% |
  Orbital Layouts:                      0.167     0.167   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.075     0.075   0.0% |
 Set positions (LCAO WFS):              0.223     0.217   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.001     0.001   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.003     0.003   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          41666.833    10.487   0.0% |
 Apply hamiltonian:                     0.435     0.435   0.0% |
 Direct Minimisation step:          41644.641   200.367   0.5% |
  Get Search Direction:              1405.217  1405.217   3.4% ||
  Gradient unoccupied orbitals:       111.853    42.659   0.1% |
   Apply hamiltonian:                  46.945    46.945   0.1% |
   Orthonormalize:                     22.249     0.072   0.0% |
    calc_s_matrix:                      4.649     4.649   0.0% |
    inverse-cholesky:                   1.462     1.462   0.0% |
    projections:                        0.033     0.033   0.0% |
    rotate_psi_s:                      16.033    16.033   0.0% |
  Inner loop:                       39900.401   562.027   1.3% ||
   Density:                             3.888     0.000   0.0% |
    Atomic density matrices:            0.659     0.659   0.0% |
    Mix:                                2.749     2.749   0.0% |
    Multipole moments:                  0.157     0.157   0.0% |
    Pseudo density:                     0.323     0.323   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            29614.270   171.415   0.4% |
    KS e/g grid calculations:        2985.722    81.891   0.2% |
     Apply hamiltonian:              2903.830  2903.830   7.0% |--|
    SIC e/g grid calculations:      26176.333   114.208   0.3% |
     Get Pseudo Potential:          23400.011 23400.011  56.0% |---------------------|
     PAW:                            2662.114  2662.114   6.4% |--|
    Unitary gradients:                280.800   280.800   0.7% |
   Hamiltonian:                        41.993     0.045   0.0% |
    Atomic:                             0.002     0.002   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.003     0.003   0.0% |
    Communicate:                        1.510     1.510   0.0% |
    Hartree integrate/restrict:         1.207     1.207   0.0% |
    New Kinetic Energy:                 4.481     4.481   0.0% |
    Poisson:                            5.723     0.395   0.0% |
     Communicate from 1D:               0.918     0.918   0.0% |
     Communicate from 2D:               0.877     0.877   0.0% |
     Communicate to 1D:                 0.903     0.903   0.0% |
     Communicate to 2D:                 0.981     0.981   0.0% |
     FFT 1D:                            0.552     0.552   0.0% |
     FFT 2D:                            1.097     1.097   0.0% |
    XC 3D grid:                        28.934    28.934   0.1% |
    vbar:                               0.086     0.086   0.0% |
   Unitary matrix:                      1.833     1.833   0.0% |
   Update Kohn-Sham energy:          9676.389     0.167   0.0% |
    Density:                          805.039     0.081   0.0% |
     Atomic density matrices:         156.269   156.269   0.4% |
     Mix:                             540.883   540.883   1.3% ||
     Multipole moments:                29.887    29.887   0.1% |
     Pseudo density:                   77.919    77.811   0.2% |
      Symmetrize density:               0.108     0.108   0.0% |
    Hamiltonian:                     8871.184     7.364   0.0% |
     Atomic:                            0.959     0.935   0.0% |
      XC Correction:                    0.024     0.024   0.0% |
     Calculate atomic Hamiltonians:     0.995     0.995   0.0% |
     Communicate:                     303.687   303.687   0.7% |
     Hartree integrate/restrict:      295.213   295.213   0.7% |
     New Kinetic Energy:              899.321   899.321   2.2% ||
     Poisson:                        1281.512    82.267   0.2% |
      Communicate from 1D:            211.556   211.556   0.5% |
      Communicate from 2D:            213.852   213.852   0.5% |
      Communicate to 1D:              191.430   191.430   0.5% |
      Communicate to 2D:              241.572   241.572   0.6% |
      FFT 1D:                         106.135   106.135   0.3% |
      FFT 2D:                         234.700   234.700   0.6% |
     XC 3D grid:                     6060.078  6060.078  14.5% |-----|
     vbar:                             22.054    22.054   0.1% |
   projections:                         0.001     0.001   0.0% |
  Orthonormalize:                      26.804     0.066   0.0% |
   calc_s_matrix:                       4.441     4.441   0.0% |
   inverse-cholesky:                    8.825     8.825   0.0% |
   projections:                         0.025     0.025   0.0% |
   rotate_psi_s:                       13.446    13.446   0.0% |
 Inner loop:                            8.247     0.836   0.0% |
  Energy and gradients:                 5.386     0.053   0.0% |
   KS e/g grid calculations:            0.312     0.022   0.0% |
    Apply hamiltonian:                  0.291     0.291   0.0% |
   SIC e/g grid calculations:           4.959     0.080   0.0% |
    Get Pseudo Potential:               4.005     4.005   0.0% |
    PAW:                                0.875     0.875   0.0% |
   Unitary gradients:                   0.062     0.062   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              2.024     0.000   0.0% |
   Density:                             0.145     0.000   0.0% |
    Atomic density matrices:            0.043     0.043   0.0% |
    Mix:                                0.067     0.067   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.034     0.034   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.879     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:                        0.073     0.073   0.0% |
    Hartree integrate/restrict:         0.090     0.090   0.0% |
    New Kinetic Energy:                 0.122     0.122   0.0% |
    Poisson:                            0.331     0.015   0.0% |
     Communicate from 1D:               0.050     0.050   0.0% |
     Communicate from 2D:               0.051     0.051   0.0% |
     Communicate to 1D:                 0.035     0.035   0.0% |
     Communicate to 2D:                 0.051     0.051   0.0% |
     FFT 1D:                            0.062     0.062   0.0% |
     FFT 2D:                            0.067     0.067   0.0% |
    XC 3D grid:                         1.250     1.250   0.0% |
    vbar:                               0.009     0.009   0.0% |
 Orthonormalize:                        0.459     0.000   0.0% |
  Orthonormalize:                       0.459     0.000   0.0% |
   calc_s_matrix:                       0.046     0.046   0.0% |
   inverse-cholesky:                    0.303     0.303   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.109     0.109   0.0% |
 SIC e/g grid calculations:             2.564     0.063   0.0% |
  Get Pseudo Potential:                 2.053     2.053   0.0% |
  PAW:                                  0.448     0.448   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 94.503    94.503   0.2% |
--------------------------------------------------------------
Total:                                        41766.557 100.0%

Memory usage: 2.46 GiB
Date: Sun Aug 27 00:28:45 2023
