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

User:   aes38@compute-51
Date:   Wed Aug 23 07:31:11 2023
Arch:   x86_64
Pid:    647129
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal/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: 336.20 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:
  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,
                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}

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.)

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
 

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: 336.20 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

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
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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
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 08:20:23    -9.279365  +0.04  -4.57c   -2.0000
iter:   2 08:32:00    -9.360293  -0.65  -4.46c   -2.0000
iter:   3 08:42:34    -9.371382  -1.10  -5.14c   -2.0000
iter:   4 08:54:03    -9.373910  +0.30  -2.39    -2.0000
iter:   5 09:05:22    -9.203274  +1.74  -4.34c   -2.0000
iter:   6 09:15:51    -9.385622  -0.45  -4.40c   -2.0000
iter:   7 09:23:07    -9.387961  -1.80  -4.43c   -2.0000
iter:   8 09:32:54    -9.387115c -0.15  -4.11c   -2.0000
iter:   9 09:41:59    -9.378339  +0.59  -4.89c   -2.0000
iter:  10 09:49:53    -9.388809  -0.48  -5.00c   -2.0000
iter:  11 09:59:07    -9.389989  -1.02  -4.65c   -2.0000
iter:  12 10:08:01    -9.389900c -0.68  -4.63c   -2.0000
iter:  13 10:17:41    -9.387600c +0.00  -4.04c   -2.0000
iter:  14 10:26:53    -9.390648c -1.14  -4.23c   -2.0000
iter:  15 10:30:00    -9.390894c -1.60  -5.45c   -2.0000
iter:  16 10:39:09    -9.390281c -0.56  -3.73    -2.0000
iter:  17 10:47:09    -9.390684c -0.76  -4.21c   -2.0000
iter:  18 10:51:01    -9.391097c -1.42  -4.97c   -2.0000
iter:  19 10:59:12    -9.391226c -2.37  -3.82    -2.0000
iter:  20 11:07:26    -9.391199c -1.73  -4.83c   -2.0000
iter:  21 11:15:41    -9.390786c -0.77  -4.70c   -2.0000
iter:  22 11:22:27    -9.391273c -2.46  -4.02c   -2.0000
iter:  23 11:23:12    -9.391285c -3.32  -4.14c   -2.0000
iter:  24 11:25:28    -9.391278c -2.39  -5.74c   -2.0000
iter:  25 11:31:05    -9.391244c -1.76  -3.38    -2.0000
iter:  26 11:31:49    -9.391292c -3.44  -4.35c   -2.0000
iter:  27 11:32:34    -9.391293c -3.62  -4.59c   -2.0000
iter:  28 11:33:20    -9.391293c -3.33  -4.25c   -2.0000
iter:  29 11:34:04    -9.391284c -2.40  -4.30c   -2.0000
iter:  30 11:34:48    -9.391295c -3.67  -4.90c   -2.0000
iter:  31 11:35:34    -9.391295c -5.14  -4.89c   -2.0000
iter:  32 11:36:20    -9.391295c -4.65  -4.95c   -2.0000
iter:  33 11:41:26    -9.391295c -3.69  -5.35c   -2.0000
iter:  34 11:42:11    -9.391295c -5.58  -5.44c   -2.0000
iter:  35 11:42:57    -9.391295c -5.24  -5.33c   -2.0000
iter:  36 11:43:42    -9.391295c -5.10  -5.25c   -2.0000
iter:  37 11:44:28    -9.391295c -4.01  -5.08c   -2.0000
iter:  38 11:45:13    -9.391296c -5.15  -5.39c   -2.0000
iter:  39 11:45:59    -9.391296c -5.18  -5.18c   -2.0000
iter:  40 11:46:45    -9.391296c -4.71  -5.10c   -2.0000
iter:  41 11:50:16    -9.391295c -3.77  -4.68c   -2.0000
iter:  42 11:51:01    -9.391296c -5.52  -5.16c   -2.0000
iter:  43 11:51:46    -9.391296c -5.07  -4.87c   -2.0000
iter:  44 11:52:32    -9.391295c -4.41  -5.05c   -2.0000
iter:  45 11:57:01    -9.391295c -4.72  -5.03c   -2.0000
iter:  46 11:57:47    -9.391295c -4.01  -5.01c   -2.0000
iter:  47 12:02:53    -9.391295c -4.52  -4.06c   -2.0000
iter:  48 12:03:38    -9.391295c -4.61  -5.07c   -2.0000
iter:  49 12:04:23    -9.391295c -5.48  -4.93c   -2.0000
iter:  50 12:05:08    -9.391295c -4.77  -5.07c   -2.0000
iter:  51 12:09:52    -9.391295c -4.00  -4.57c   -2.0000
iter:  52 12:10:38    -9.391295c -4.29  -4.73c   -2.0000
iter:  53 12:11:25    -9.391295c -3.94  -4.71c   -2.0000
iter:  54 12:15:52    -9.391295c -5.92  -5.42c   -2.0000
iter:  55 12:16:35    -9.391295c -4.83  -5.04c   -2.0000
iter:  56 12:21:38    -9.391295c -3.80  -4.57c   -2.0000
iter:  57 12:22:25    -9.391295c -4.79  -5.08c   -2.0000
iter:  58 12:23:11    -9.391295c -5.48  -4.91c   -2.0000
iter:  59 12:28:19    -9.391295c -4.79  -4.96c   -2.0000
iter:  60 12:29:05    -9.391295c -4.97  -5.22c   -2.0000
iter:  61 12:29:51    -9.391295c -4.11  -4.92c   -2.0000
iter:  62 12:30:37    -9.391296c -5.62  -5.47c   -2.0000
iter:  63 12:31:22    -9.391296c -5.60  -5.76c   -2.0000
iter:  64 12:32:09    -9.391296c -5.01  -4.98c   -2.0000
iter:  65 12:35:57    -9.391295c -4.00  -5.30c   -2.0000
iter:  66 12:36:42    -9.391295c -4.91  -4.97c   -2.0000
iter:  67 12:41:51    -9.391295c -5.35  -4.64c   -2.0000
iter:  68 12:42:36    -9.391295c -4.25  -4.62c   -2.0000
iter:  69 12:47:23    -9.391294c -3.42  -5.44c   -2.0000
iter:  70 12:48:08    -9.391295c -5.15  -4.65c   -2.0000
iter:  71 12:53:13    -9.391295c -4.87  -3.01    -2.0000
iter:  72 12:53:58    -9.391295c -5.24  -4.66c   -2.0000
iter:  73 12:58:59    -9.391294c -3.56  -4.41c   -2.0000
iter:  74 13:04:50    -9.391295c -3.81  -3.85    -2.0000
iter:  75 13:05:36    -9.391295c -4.81  -4.79c   -2.0000
iter:  76 13:06:21    -9.391295c -5.47  -5.16c   -2.0000
iter:  77 13:10:24    -9.391295c -4.97  -5.57c   -2.0000
iter:  78 13:11:09    -9.391295c -4.68  -4.69c   -2.0000
iter:  79 13:16:10    -9.391294c -3.84  -2.52    -2.0000
iter:  80 13:21:10    -9.391295c -3.97  -5.21c   -2.0000
iter:  81 13:21:56    -9.391294c -3.53  -4.68c   -2.0000
iter:  82 13:22:40    -9.391295c -4.80  -5.38c   -2.0000
iter:  83 13:23:27    -9.391295c -5.95  -5.07c   -2.0000
iter:  84 13:28:26    -9.391295c -5.05  -5.22c   -2.0000
iter:  85 13:29:12    -9.391295c -4.53  -4.82c   -2.0000
iter:  86 13:34:20    -9.391294c -3.67  -4.68c   -2.0000
iter:  87 13:39:22    -9.391295c -4.32  -5.39c   -2.0000
iter:  88 13:40:07    -9.391295c -3.73  -5.13c   -2.0000
iter:  89 13:40:50    -9.391295c -5.21  -5.80c   -2.0000
iter:  90 13:41:34    -9.391295c -6.56  -5.69c   -2.0000
iter:  91 13:42:19    -9.391295c -5.47  -5.23c   -2.0000
iter:  92 13:43:03    -9.391295c -5.20  -5.32c   -2.0000
iter:  93 13:43:48    -9.391295c -3.88  -4.73c   -2.0000
iter:  94 13:47:53    -9.391295c -5.34  -5.27c   -2.0000
iter:  95 13:53:15    -9.391290c -2.72  -5.03c   -2.0000
iter:  96 13:54:01    -9.391295c -4.55  -4.92c   -2.0000
iter:  97 13:54:46    -9.391295c -5.74  -5.51c   -2.0000
iter:  98 13:55:31    -9.391295c -4.31  -4.90c   -2.0000
iter:  99 13:59:38    -9.391295c -4.04  -5.39c   -2.0000
iter: 100 14:00:24    -9.391295c -5.19  -5.26c   -2.0000
iter: 101 14:05:26    -9.391295c -4.30  -5.09c   -2.0000
iter: 102 14:06:09    -9.391295c -5.23  -5.04c   -2.0000
iter: 103 14:10:33    -9.391295c -4.54  -5.52c   -2.0000
iter: 104 14:11:18    -9.391295c -5.52  -5.27c   -2.0000
iter: 105 14:16:17    -9.391295c -4.18  -5.23c   -2.0000
iter: 106 14:17:02    -9.391295c -4.25  -4.91c   -2.0000
iter: 107 14:22:00    -9.391295c -4.07  -4.04c   -2.0000
iter: 108 14:22:44    -9.391295c -4.86  -5.22c   -2.0000
iter: 109 14:23:30    -9.391295c -5.20  -5.16c   -2.0000
iter: 110 14:24:13    -9.391295c -5.25  -5.17c   -2.0000
iter: 111 14:24:58    -9.391295c -4.39  -5.00c   -2.0000
iter: 112 14:25:42    -9.391295c -5.00  -5.39c   -2.0000
iter: 113 14:26:28    -9.391295c -5.50  -5.45c   -2.0000
iter: 114 14:27:11    -9.391295c -5.46  -5.28c   -2.0000
iter: 115 14:27:57    -9.391295c -4.67  -5.11c   -2.0000
iter: 116 14:28:42    -9.391295c -4.66  -4.97c   -2.0000
iter: 117 14:29:26    -9.391295c -5.43  -5.36c   -2.0000
iter: 118 14:30:11    -9.391295c -5.36  -5.69c   -2.0000
iter: 119 14:30:54    -9.391295c -4.47  -4.75c   -2.0000
iter: 120 14:31:37    -9.391295c -4.21  -4.85c   -2.0000
iter: 121 14:32:21    -9.391296c -5.14  -5.72c   -2.0000
iter: 122 14:33:06    -9.391296c -5.12  -5.12c   -2.0000
iter: 123 14:33:50    -9.391296c -4.39  -4.70c   -2.0000
iter: 124 14:34:34    -9.391296c -4.31  -4.48c   -2.0000
iter: 125 14:39:35    -9.391295c -3.52  -3.95    -2.0000
iter: 126 14:40:19    -9.391295c -3.72  -4.82c   -2.0000
iter: 127 14:45:14    -9.391296c -4.37  -4.46c   -2.0000
iter: 128 14:46:00    -9.391296c -4.58  -4.83c   -2.0000
iter: 129 14:46:45    -9.391296c -4.09  -4.50c   -2.0000
iter: 130 14:52:39    -9.391295c -3.58  -4.99c   -2.0000
iter: 131 14:53:24    -9.391296c -4.13  -4.35c   -2.0000
iter: 132 14:58:26    -9.391295c -4.03  -4.68c   -2.0000
iter: 133 15:03:25    -9.391296c -4.05  -5.99c   -2.0000
iter: 134 15:04:11    -9.391294c -3.03  -4.38c   -2.0000
iter: 135 15:04:54    -9.391296c -5.31  -4.88c   -2.0000
iter: 136 15:05:40    -9.391296c -5.98  -4.85c   -2.0000
iter: 137 15:10:37    -9.391296c -4.28  -3.74    -2.0000
iter: 138 15:15:37    -9.391296c -4.65  -5.49c   -2.0000
iter: 139 15:16:21    -9.391295c -3.53  -4.94c   -2.0000
iter: 140 15:17:06    -9.391296c -5.27  -4.98c   -2.0000
iter: 141 15:17:49    -9.391296c -6.38  -4.99c   -2.0000
iter: 142 15:22:48    -9.391296c -4.26  -4.39c   -2.0000
iter: 143 15:23:31    -9.391296c -5.64  -4.54c   -2.0000
iter: 144 15:28:30    -9.391295c -3.43  -6.04c   -2.0000
iter: 145 15:33:33    -9.391296c -5.01  -4.99c   -2.0000
iter: 146 15:34:19    -9.391296c -4.83  -5.07c   -2.0000
iter: 147 15:35:04    -9.391296c -5.81  -5.28c   -2.0000
iter: 148 15:35:47    -9.391296c -5.55  -5.02c   -2.0000
iter: 149 15:36:31    -9.391296c -4.92  -4.93c   -2.0000
iter: 150 15:37:15    -9.391296c -4.40  -4.47c   -2.0000
iter: 151 15:42:17    -9.391296c -4.24  -5.20c   -2.0000
iter: 152 15:43:01    -9.391296c -4.81  -4.48c   -2.0000
iter: 153 15:48:34    -9.391296c -4.55  -4.29c   -2.0000
iter: 154 15:53:35    -9.391295c -3.68  -5.37c   -2.0000
iter: 155 15:54:19    -9.391295c -3.47  -4.60c   -2.0000
iter: 156 15:55:05    -9.391296c -6.53  -4.85c   -2.0000
iter: 157 15:55:49    -9.391296c -7.71c -6.38c   -2.0000

Occupied states converged after 1374 KS and 1591 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:55:57  -13.768413     2.4e-01
iter:   2  15:56:07  -13.778240     1.3e+00
iter:   3  15:56:18  -13.748551     3.1e+01
iter:   4  15:56:28  -13.777368     3.8e+00
iter:   5  15:56:39  -13.780586     1.5e-01
iter:   6  15:56:50  -13.780464     5.1e-01
iter:   7  15:57:00  -13.777792     9.2e+00
iter:   8  15:57:10  -13.776159     1.3e+01
iter:   9  15:57:20  -13.781793     1.7e-01
iter:  10  15:57:31  -13.781851     1.6e+00
iter:  11  15:57:40  -13.781513     2.9e+00
iter:  12  15:57:51  -13.770591     3.2e+01
iter:  13  15:58:02  -13.781249     2.3e+00
iter:  14  15:58:13  -13.782345     4.2e-02
iter:  15  15:58:23  -13.782378     4.0e-02
iter:  16  15:58:33  -13.778679     8.2e+00
iter:  17  15:58:44  -13.781186     1.7e+00
iter:  18  15:58:55  -13.781924     9.7e-02
iter:  19  15:59:06  -13.781890     1.1e-01
iter:  20  15:59:16  -13.780678     2.8e+00
iter:  21  15:59:27  -13.780647     1.0e+00
iter:  22  15:59:38  -13.780872     9.2e-02
iter:  23  15:59:50  -13.780626     1.4e-01
iter:  24  16:00:00  -13.780298     8.0e-01
iter:  25  16:00:11  -13.780614     1.1e-01
iter:  26  16:00:22  -13.780725     2.8e-02
iter:  27  16:00:32  -13.780751     5.5e-02
iter:  28  16:00:43  -13.780319     1.3e+00
iter:  29  16:00:52  -13.780206     1.1e+00
iter:  30  16:01:02  -13.780610     4.3e-02
iter:  31  16:01:12  -13.780552     2.0e-01
iter:  32  16:01:21  -13.780296     8.3e-01
iter:  33  16:01:31  -13.780148     7.7e-01
iter:  34  16:01:41  -13.780475     4.5e-02
iter:  35  16:01:52  -13.780524     6.5e-02
iter:  36  16:02:02  -13.780535     1.1e-01
iter:  37  16:02:12  -13.776165     1.3e+01
iter:  38  16:02:23  -13.780500     3.0e-01
iter:  39  16:02:33  -13.780629     5.9e-03
iter:  40  16:02:43  -13.780539     3.3e-01
iter:  41  16:02:53  -13.780588     2.8e-01
iter:  42  16:03:04  -13.778573     6.8e+00
iter:  43  16:03:14  -13.780795     6.1e-02
iter:  44  16:03:24  -13.780826     9.2e-03
iter:  45  16:03:35  -13.780819     5.3e-02
iter:  46  16:03:45  -13.780762     1.9e-01
iter:  47  16:03:55  -13.780702     3.6e-01
iter:  48  16:04:05  -13.780765     2.2e-01
iter:  49  16:04:16  -13.780830     1.1e-01
iter:  50  16:04:27  -13.780299     1.9e+00
iter:  51  16:04:37  -13.780718     7.8e-01
iter:  52  16:04:48  -13.780977     6.0e-02
iter:  53  16:04:59  -13.781014     3.7e-02
iter:  54  16:05:10  -13.781008     1.4e-01
iter:  55  16:05:21  -13.780952     3.2e-01
iter:  56  16:05:32  -13.781033     7.9e-02
iter:  57  16:05:42  -13.781026     2.5e-02
iter:  58  16:05:53  -13.780988     2.7e-02
iter:  59  16:06:03  -13.779445     3.9e+00
iter:  60  16:06:14  -13.780788     8.6e-02
iter:  61  16:06:24  -13.780823     2.2e-03
iter:  62  16:06:34  -13.780757     8.1e-02
iter:  63  16:06:44  -13.780716     1.1e-01
iter:  64  16:06:54  -13.780496     5.2e-01
iter:  65  16:07:05  -13.780696     6.3e-03
iter:  66  16:07:15  -13.780719     9.1e-03
iter:  67  16:07:25  -13.780741     3.1e-02
iter:  68  16:07:37  -13.780682     2.9e-01
iter:  69  16:07:48  -13.780771     7.6e-02
iter:  70  16:07:58  -13.780800     2.0e-02
iter:  71  16:08:09  -13.780814     1.7e-02
iter:  72  16:08:19  -13.780644     5.4e-01
iter:  73  16:08:30  -13.780804     4.2e-02
iter:  74  16:08:40  -13.780813     3.7e-02
iter:  75  16:08:51  -13.780826     3.8e-02
iter:  76  16:09:00  -13.780444     1.2e+00
iter:  77  16:09:11  -13.780684     4.4e-01
iter:  78  16:09:21  -13.780845     1.6e-02
iter:  79  16:09:31  -13.780857     1.5e-02
iter:  80  16:09:41  -13.780840     1.4e-01
iter:  81  16:09:50  -13.780574     1.0e+00
iter:  82  16:10:00  -13.780888     1.5e-01
iter:  83  16:10:10  -13.780954     4.6e-02
iter:  84  16:10:19  -13.780964     8.9e-02
iter:  85  16:10:28  -13.780421     1.8e+00
iter:  86  16:10:39  -13.781014     8.2e-02
iter:  87  16:10:49  -13.781044     2.4e-02
iter:  88  16:11:00  -13.781024     8.7e-02
iter:  89  16:11:10  -13.780638     1.2e+00
iter:  90  16:11:21  -13.781020     8.4e-02
iter:  91  16:11:31  -13.781050     2.4e-03
iter:  92  16:11:41  -13.781032     4.0e-02
iter:  93  16:11:52  -13.780998     1.1e-01
iter:  94  16:12:02  -13.780689     9.2e-01
iter:  95  16:12:12  -13.780995     1.7e-03
iter:  96  16:12:22  -13.780989     1.3e-02
iter:  97  16:12:31  -13.780936     1.0e-01
iter:  98  16:12:41  -13.780809     3.9e-01
iter:  99  16:12:52  -13.780917     4.5e-03
iter: 100  16:13:01  -13.780912     8.7e-03
iter: 101  16:13:11  -13.780873     1.1e-01
iter: 102  16:13:22  -13.780581     9.9e-01
iter: 103  16:13:33  -13.780892     4.1e-02
iter: 104  16:13:43  -13.780904     2.1e-02
iter: 105  16:13:54  -13.780890     7.8e-02
iter: 106  16:14:04  -13.780880     1.3e-01
iter: 107  16:14:15  -13.780916     4.0e-02
iter: 108  16:14:26  -13.780932     2.5e-03
iter: 109  16:14:36  -13.780928     3.1e-02
iter: 110  16:14:47  -13.780784     4.9e-01
iter: 111  16:14:57  -13.780940     1.9e-02
iter: 112  16:15:08  -13.780942     8.2e-03
iter: 113  16:15:18  -13.780938     1.8e-02
iter: 114  16:15:29  -13.780906     1.1e-01
iter: 115  16:15:40  -13.780882     1.9e-01
iter: 116  16:15:50  -13.780947     5.2e-04
iter: 117  16:16:00  -13.780948     3.4e-03
iter: 118  16:16:11  -13.780937     4.8e-02
iter: 119  16:16:22  -13.780803     4.7e-01
iter: 120  16:16:32  -13.780949     2.4e-02
iter: 121  16:16:43  -13.780951     1.4e-02
iter: 122  16:16:53  -13.780924     8.5e-02
iter: 123  16:17:03  -13.780934     1.1e-02
iter: 124  16:17:13  -13.780846     2.0e-01
iter: 125  16:17:23  -13.780899     1.1e-02
iter: 126  16:17:33  -13.780867     7.4e-02
iter: 127  16:17:43  -13.780859     4.1e-02
iter: 128  16:17:53  -13.780753     2.7e-01
iter: 129  16:18:04  -13.780850     2.8e-03
iter: 130  16:18:15  -13.780852     4.7e-04

Unoccupied orbitals converged after 130 iterations

Converged after 157 iterations.

Dipole moment: (-0.357027, 0.206244, 0.276277) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.469421)
   1 H  ( 0.000000,  0.000000, -0.004856)
   2 H  ( 0.000000,  0.000000, -0.005653)
   3 H  ( 0.000000,  0.000000, -0.004437)

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

Kinetic:        +10.534799
Potential:      -10.599591
External:        +0.000000
XC:             -11.940247
Entropy (-ST):   +0.000000
Local:           +0.236490
SIC:             +2.377253
--------------------------
Free energy:     -9.391296
Extrapolated:    -9.391296

Spin contamination: 0.017555 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.58468    1.00000    -36.12370    1.00000
    1    -23.93667    1.00000    -24.27768    1.00000
    2    -23.71426    1.00000    -24.22820    1.00000
    3    -10.79198    0.00000    -21.53733    1.00000
    4     -2.39487    0.00000     -2.78018    1.00000
    5     -0.67847    0.00000     -3.29328    0.00000
    6     -0.27159    0.00000     -1.59475    0.00000
    7      0.22006    0.00000     -1.01810    0.00000
    8      0.43247    0.00000     -0.68273    0.00000
    9      0.45322    0.00000     -0.51508    0.00000
   10      0.60131    0.00000     -0.44219    0.00000
   11      0.70693    0.00000     -0.22858    0.00000
   12      0.77708    0.00000     -0.10430    0.00000
   13      0.82478    0.00000     -0.03201    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    -27.47897    1.00000    0    -27.53143    1.00000
    2    -27.47578    1.00000    2    -27.48178    1.00000
    1    -27.28086    1.00000    4    -27.46882    1.00000
    3    -10.78562    0.00000    3    -23.53995    1.00000
    4     -1.77731    0.00000    5     -2.99523    0.00000
    6     -0.39432    0.00000    1     -2.92511    1.00000
    5     -0.04596    0.00000    6     -1.31273    0.00000
    8      0.13211    0.00000    7     -0.98831    0.00000
    7      0.21290    0.00000   12     -0.67799    0.00000
   13      0.40008    0.00000   13     -0.56537    0.00000
   12      0.41544    0.00000    9     -0.44340    0.00000
   11      0.49792    0.00000   11     -0.42807    0.00000
    9      0.60795    0.00000    8     -0.31363    0.00000
   10      0.61577    0.00000   10     -0.18629    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.875476 -11.093366  -0.217890    1.000  1.000
band:   1   10.895037 -11.120444  -0.225407    1.000  1.000
band:   2   10.875723 -11.098018  -0.222295    1.000  1.000
---------------------------------------------------------
Total       32.646236 -33.311827  -0.665591


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.839979 -11.119941  -0.279962    1.000  1.000
band:   1    2.119372  -2.527812  -0.408440    1.000  1.000
band:   2   10.984726 -11.269579  -0.284854    1.000  1.000
band:   3   11.148917 -11.602878  -0.453962    1.000  1.000
band:   4   10.826086 -11.110531  -0.284445    1.000  1.000
---------------------------------------------------------
Total       45.919079 -47.630741  -1.711662


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.324     0.324   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.627     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:                 0.110     0.110   0.0% |
 Poisson:                                    0.628     0.039   0.0% |
  Communicate from 1D:                       0.113     0.113   0.0% |
  Communicate from 2D:                       0.106     0.106   0.0% |
  Communicate to 1D:                         0.077     0.077   0.0% |
  Communicate to 2D:                         0.104     0.104   0.0% |
  FFT 1D:                                    0.060     0.060   0.0% |
  FFT 2D:                                    0.130     0.130   0.0% |
 XC 3D grid:                                 2.714     2.714   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               31617.149    14.698   0.0% |
 Apply hamiltonian:                          1.322     1.322   0.0% |
 Direct Minimisation step:               31547.218   322.413   1.0% |
  Get Search Direction:                   2989.188  2989.188   9.4% |---|
  Gradient unoccupied orbitals:            179.100    36.292   0.1% |
   Apply hamiltonian:                      126.150   126.150   0.4% |
   Orthonormalize:                          16.657     0.079   0.0% |
    calc_s_matrix:                           2.412     2.412   0.0% |
    inverse-cholesky:                        9.992     9.992   0.0% |
    projections:                             0.032     0.032   0.0% |
    rotate_psi_s:                            4.143     4.143   0.0% |
  Inner loop:                            28035.307   209.418   0.7% |
   Density:                                  0.886     0.000   0.0% |
    Atomic density matrices:                 0.097     0.097   0.0% |
    Mix:                                     0.692     0.692   0.0% |
    Multipole moments:                       0.049     0.049   0.0% |
    Pseudo density:                          0.049     0.049   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 21584.894    26.489   0.1% |
    KS e/g grid calculations:             2010.055    13.592   0.0% |
     Apply hamiltonian:                   1996.462  1996.462   6.3% |--|
    SIC e/g grid calculations:           19421.364    29.053   0.1% |
     Get Pseudo Potential:               17571.186 17571.186  55.5% |---------------------|
     PAW:                                 1821.125  1821.125   5.8% |-|
    Unitary gradients:                     126.986   126.986   0.4% |
   Hamiltonian:                              8.733     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.293     0.293   0.0% |
    Hartree integrate/restrict:              0.363     0.363   0.0% |
    New Kinetic Energy:                      0.855     0.855   0.0% |
    Poisson:                                 1.262     0.094   0.0% |
     Communicate from 1D:                    0.223     0.223   0.0% |
     Communicate from 2D:                    0.182     0.182   0.0% |
     Communicate to 1D:                      0.169     0.169   0.0% |
     Communicate to 2D:                      0.224     0.224   0.0% |
     FFT 1D:                                 0.128     0.128   0.0% |
     FFT 2D:                                 0.243     0.243   0.0% |
    XC 3D grid:                              5.943     5.943   0.0% |
    vbar:                                    0.013     0.013   0.0% |
   Unitary matrix:                           1.172     1.172   0.0% |
   Update Kohn-Sham energy:               6230.203     0.113   0.0% |
    Density:                               505.703     0.056   0.0% |
     Atomic density matrices:               58.467    58.467   0.2% |
     Mix:                                  391.496   391.496   1.2% |
     Multipole moments:                     23.239    23.239   0.1% |
     Pseudo density:                        32.446    32.414   0.1% |
      Symmetrize density:                    0.032     0.032   0.0% |
    Hamiltonian:                          5724.387     3.705   0.0% |
     Atomic:                                 0.431     0.426   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.539     0.539   0.0% |
     Communicate:                          209.868   209.868   0.7% |
     Hartree integrate/restrict:           186.102   186.102   0.6% |
     New Kinetic Energy:                   642.987   642.987   2.0% ||
     Poisson:                              745.649    58.058   0.2% |
      Communicate from 1D:                 115.807   115.807   0.4% |
      Communicate from 2D:                 120.911   120.911   0.4% |
      Communicate to 1D:                   104.033   104.033   0.3% |
      Communicate to 2D:                   120.882   120.882   0.4% |
      FFT 1D:                               68.534    68.534   0.2% |
      FFT 2D:                              157.424   157.424   0.5% |
     XC 3D grid:                          3922.327  3922.327  12.4% |----|
     vbar:                                  12.778    12.778   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           21.211     0.078   0.0% |
   calc_s_matrix:                            3.627     3.627   0.0% |
   inverse-cholesky:                        11.979    11.979   0.0% |
   projections:                              0.064     0.064   0.0% |
   rotate_psi_s:                             5.463     5.463   0.0% |
 Initial Localization:                      11.486    11.486   0.0% |
 Inner loop:                                30.947     0.543   0.0% |
  Energy and gradients:                     25.965     0.015   0.0% |
   KS e/g grid calculations:                 1.625     0.020   0.0% |
    Apply hamiltonian:                       1.606     1.606   0.0% |
   SIC e/g grid calculations:               24.154     0.039   0.0% |
    Get Pseudo Potential:                   21.866    21.866   0.1% |
    PAW:                                     2.248     2.248   0.0% |
   Unitary gradients:                        0.171     0.171   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   4.437     0.000   0.0% |
   Density:                                  0.357     0.000   0.0% |
    Atomic density matrices:                 0.049     0.049   0.0% |
    Mix:                                     0.256     0.256   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.026     0.026   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.080     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:                             0.155     0.155   0.0% |
    Hartree integrate/restrict:              0.128     0.128   0.0% |
    New Kinetic Energy:                      0.424     0.424   0.0% |
    Poisson:                                 0.550     0.045   0.0% |
     Communicate from 1D:                    0.079     0.079   0.0% |
     Communicate from 2D:                    0.086     0.086   0.0% |
     Communicate to 1D:                      0.079     0.079   0.0% |
     Communicate to 2D:                      0.096     0.096   0.0% |
     FFT 1D:                                 0.058     0.058   0.0% |
     FFT 2D:                                 0.106     0.106   0.0% |
    XC 3D grid:                              2.812     2.812   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.176     0.000   0.0% |
  Orthonormalize:                            0.176     0.001   0.0% |
   calc_s_matrix:                            0.029     0.029   0.0% |
   inverse-cholesky:                         0.075     0.075   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.071     0.071   0.0% |
 SIC e/g grid calculations:                 11.302     0.016   0.0% |
  Get Pseudo Potential:                     10.177    10.177   0.0% |
  PAW:                                       1.109     1.109   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      49.735    49.735   0.2% |
-------------------------------------------------------------------
Total:                                             31670.836 100.0%

Memory usage: 1.19 GiB
Date: Wed Aug 23 16:19:01 2023
