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

User:   aes38@compute-54
Date:   Thu Aug 17 17:36:46 2023
Arch:   x86_64
Pid:    615703
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/FDsic/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/complex/fd/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.26 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM_PZ,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 422.47 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
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    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
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 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  17:38:00    0.000000     3.131568     3.131568      1.9e+01      1.1e+00
iter:   2  17:38:09    0.000000     3.004811     3.004811      5.7e+00      7.9e-01
iter:   3  17:38:18    0.000000     2.842881     2.842881      2.5e-01      2.7e-01
iter:   4  17:38:26    0.000000     2.812116     2.812116      3.4e-01      3.6e-01
iter:   5  17:38:43    0.000000     2.763153     2.763153      7.3e-01      4.6e-01
iter:   6  17:38:52    0.000000     2.724950     2.724950      1.0e+00      4.5e-01
iter:   7  17:39:00    0.000000     2.700465     2.700465      1.1e+00      4.5e-01
iter:   8  17:39:09    0.000000     2.663958     2.663958      1.4e+00      4.6e-01
iter:   9  17:39:18    0.000000     2.627283     2.627283      8.8e-01      3.0e-01
iter:  10  17:39:26    0.000000     2.600953     2.600953      3.4e-01      1.3e-01
iter:  11  17:39:34    0.000000     2.592547     2.592547      2.3e-01      9.7e-02
iter:  12  17:39:43    0.000000     2.589534     2.589534      1.6e-01      7.6e-02
iter:  13  17:39:51    0.000000     2.587397     2.587397      1.3e-01      5.2e-02
iter:  14  17:40:00    0.000000     2.585237     2.585237      2.1e-01      7.1e-02
iter:  15  17:40:17    0.000000     2.583424     2.583424      2.1e-01      7.7e-02
iter:  16  17:40:25    0.000000     2.581726     2.581726      2.2e-01      5.8e-02
iter:  17  17:40:34    0.000000     2.581338     2.581338      1.7e-01      2.9e-02
iter:  18  17:40:43    0.000000     2.581208     2.581208      8.3e-02      1.4e-02
iter:  19  17:40:52    0.000000     2.581146     2.581146      3.5e-02      6.3e-03
iter:  20  17:41:00    0.000000     2.581124     2.581124      1.6e-02      6.2e-03
iter:  21  17:41:09    0.000000     2.581110     2.581110      5.7e-02      9.6e-03
iter:  22  17:41:18    0.000000     2.581089     2.581089      4.0e-02      6.7e-03
iter:  23  17:41:27    0.000000     2.581067     2.581067      1.9e-01      3.1e-02
iter:  24  17:41:36    0.000000     2.581036     2.581036      1.5e-01      2.6e-02
iter:  25  17:41:44    0.000000     2.580941     2.580941      6.2e-02      1.0e-02
iter:  26  17:41:53    0.000000     2.580705     2.580705      1.8e-01      2.7e-02
iter:  27  17:42:10    0.000000     2.580614     2.580614      2.9e-01      4.4e-02
iter:  28  17:42:36    0.000000     2.580447     2.580447      4.2e-01      6.4e-02
iter:  29  17:42:44    0.000000     2.580135     2.580135      2.1e-01      3.3e-02
iter:  30  17:43:02    0.000000     2.579962     2.579962      7.6e-02      1.3e-02
iter:  31  17:43:11    0.000000     2.579869     2.579869      5.3e-02      8.2e-03
iter:  32  17:43:19    0.000000     2.579848     2.579848      5.3e-02      8.4e-03
iter:  33  17:43:28    0.000000     2.579812     2.579812      3.7e-02      6.4e-03
iter:  34  17:43:45    0.000000     2.579806     2.579806      3.0e-03      3.3e-03
iter:  35  17:43:53    0.000000     2.579804     2.579804      2.1e-03      2.3e-03
iter:  36  17:44:02    0.000000     2.579803     2.579803      4.4e-03      7.3e-04
iter:  37  17:44:11    0.000000     2.579803     2.579803      8.3e-03      1.4e-03
iter:  38  17:44:19    0.000000     2.579803     2.579803      1.1e-03      3.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:45
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 18:15:55   -15.820600  +1.50  -2.01    -0.0000
iter:   2 18:50:09    -9.843443  +0.23  -1.67    -0.0000
iter:   3 19:04:47    -9.616898  -0.03  -14.69c   +0.0000
iter:   4 19:10:19    -9.630116  -0.10  -15.37c   -0.0000
iter:   5 19:31:47   -10.607043  +0.06  -15.28c   +0.0000
iter:   6 19:43:48   -11.032146  +0.11  -15.00c   +0.0000
iter:   7 19:48:31    -9.523359  -0.11  -15.13c   -0.0000
iter:   8 19:55:29   -10.018057  -0.29  -15.13c   -0.0000
iter:   9 20:01:15    -9.818138  -0.15  -15.28c   -0.0000
iter:  10 20:09:48    -9.711318  +0.05  -14.78c   +0.0000
iter:  11 20:14:55    -8.415976  +0.07  -15.20c   +0.0000
iter:  12 20:23:07   -10.373711  -0.09  -15.73c   -0.0000
iter:  13 20:45:22    -9.071844  -0.01  -14.94c   -0.0000
iter:  14 21:07:14    -9.206338  +0.01  -15.08c   -0.0000
iter:  15 21:31:16    -9.332314  +0.18  -15.37c   +0.0000
iter:  16 21:40:05    -9.582784  +0.51  -15.60c   -0.0000
iter:  17 22:14:40    -9.612248  -0.48  -2.09    +0.0000
iter:  18 22:24:44    -9.599118  -0.36  -1.82    +0.0000
iter:  19 22:44:10    -9.458930  +0.53  -1.83    -0.0000
iter:  20 22:46:43    -9.684760  +0.32  -1.77    -0.0000
iter:  21 22:51:54    -9.337416  +1.26  -14.98c   -0.0000
iter:  22 23:10:55    -9.619241  -0.75  -1.69    -0.0000
iter:  23 23:20:35    -9.643211  -0.63  -1.78    +0.0000
iter:  24 23:30:32    -9.656278  -0.84  -4.48c   -0.0000
iter:  25 23:31:57    -9.611094  +0.27  -1.75    -0.0000
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iter: 756 11:52:46    -9.674982c -5.82  -5.54c   -0.0000
iter: 757 11:52:54    -9.674982c -5.59  -5.68c   -0.0000
iter: 758 11:54:24    -9.674981c -3.66  -4.95c   -0.0000
iter: 759 11:55:46    -9.674982c -6.28  -5.79c   -0.0000
iter: 760 11:55:54    -9.674982c -5.01  -5.75c   -0.0000
iter: 761 11:56:02    -9.674982c -6.49  -5.81c   -0.0000
iter: 762 11:57:11    -9.674982c -4.82  -5.17c   -0.0000
iter: 763 11:57:19    -9.674982c -6.29  -5.51c   -0.0000
iter: 764 11:58:41    -9.674981c -3.59  -5.91c   -0.0000
iter: 765 11:59:51    -9.674982c -4.62  -5.32c   -0.0000
iter: 766 12:00:58    -9.674981c -4.13  -5.02c   -0.0000
iter: 767 12:01:06    -9.674982c -6.55  -5.64c   -0.0000
iter: 768 12:02:25    -9.674982c -4.99  -5.37c   -0.0000
iter: 769 12:02:32    -9.674982c -5.66  -5.48c   -0.0000
iter: 770 12:03:44    -9.674982c -4.41  -5.13c   -0.0000
iter: 771 12:05:03    -9.674982c -5.20  -4.53c   -0.0000
iter: 772 12:05:11    -9.674982c -4.54  -5.49c   -0.0000
iter: 773 12:06:14    -9.674982c -5.21  -5.80c   -0.0000
iter: 774 12:06:22    -9.674982c -4.68  -5.74c   -0.0000
iter: 775 12:07:30    -9.674982c -4.90  -4.70c   -0.0000
iter: 776 12:07:38    -9.674982c -6.20  -6.16c   -0.0000
iter: 777 12:07:45    -9.674982c -5.34  -5.86c   -0.0000
iter: 778 12:07:53    -9.674982c -5.24  -5.78c   -0.0000
iter: 779 12:09:00    -9.674982c -5.81  -4.86c   -0.0000
iter: 780 12:09:07    -9.674982c -5.31  -5.87c   -0.0000
iter: 781 12:10:17    -9.674982c -5.20  -4.94c   -0.0000
iter: 782 12:10:25    -9.674982c -5.49  -5.69c   -0.0000
iter: 783 12:11:25    -9.674982c -5.53  -5.50c   -0.0000
iter: 784 12:11:33    -9.674982c -5.04  -5.50c   -0.0000
iter: 785 12:12:57    -9.674982c -4.71  -6.04c   -0.0000
iter: 786 12:13:05    -9.674982c -4.78  -5.45c   -0.0000
iter: 787 12:14:09    -9.674982c -5.74  -6.21c   -0.0000
iter: 788 12:14:16    -9.674982c -5.33  -5.43c   -0.0000
iter: 789 12:15:26    -9.674981c -4.25  -4.20c   -0.0000
iter: 790 12:16:36    -9.674982c -4.87  -5.24c   -0.0000
iter: 791 12:17:43    -9.674982c -6.27  -5.06c   -0.0000
iter: 792 12:17:50    -9.674982c -5.99  -5.54c   -0.0000
iter: 793 12:19:19    -9.674982c -4.93  -5.46c   -0.0000
iter: 794 12:20:16    -9.674982c -4.53  -5.54c   -0.0000
iter: 795 12:21:26    -9.674982c -4.19  -4.46c   -0.0000
iter: 796 12:21:33    -9.674982c -6.76  -5.64c   -0.0000
iter: 797 12:22:56    -9.674982c -4.48  -5.98c   -0.0000
iter: 798 12:23:03    -9.674982c -6.07  -5.40c   -0.0000
iter: 799 12:24:32    -9.674982c -4.36  -6.25c   -0.0000
iter: 800 12:25:45    -9.674982c -5.49  -6.06c   -0.0000
iter: 801 12:25:52    -9.674982c -5.46  -5.51c   -0.0000
iter: 802 12:27:02    -9.674982c -6.00  -6.12c   -0.0000
iter: 803 12:27:10    -9.674982c -5.39  -5.60c   -0.0000
iter: 804 12:28:38    -9.674982c -5.05  -6.03c   -0.0000
iter: 805 12:29:48    -9.674982c -4.38  -5.04c   -0.0000
iter: 806 12:30:14    -9.674982c -4.78  -5.58c   -0.0000
iter: 807 12:31:02    -9.674982c -6.16  -4.89c   -0.0000
iter: 808 12:31:10    -9.674982c -6.04  -6.01c   -0.0000
iter: 809 12:32:20    -9.674982c -5.65  -4.72c   -0.0000
iter: 810 12:32:28    -9.674982c -4.94  -5.55c   -0.0000
iter: 811 12:33:37    -9.674982c -5.03  -4.51c   -0.0000
iter: 812 12:33:45    -9.674982c -5.93  -5.50c   -0.0000
iter: 813 12:35:13    -9.674981c -5.06  -5.65c   -0.0000
iter: 814 12:36:41    -9.674982c -4.40  -5.06c   -0.0000
iter: 815 12:38:06    -9.674980c -3.13  -5.58c   -0.0000
iter: 816 12:39:35    -9.674982c -6.54  -4.90c   -0.0000
iter: 817 12:39:42    -9.674982c -7.97c -6.21c   -0.0000

Occupied states converged after 8145 KS and 8782 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:39:44   -8.904220     2.5e+02
iter:   2  12:39:45   -8.913203     1.9e+02
iter:   3  12:39:47   -8.850195     7.0e+01
iter:   4  12:39:48   -8.606211     5.3e+02
iter:   5  12:39:50   -8.689007     1.1e+02
iter:   6  12:39:52   -8.683113     7.1e+01
iter:   7  12:39:53   -8.700464     1.6e+01
iter:   8  12:39:55   -8.628045     4.7e+01
iter:   9  12:39:56   -8.502483     3.1e+02
iter:  10  12:39:58   -8.570732     6.7e+01
iter:  11  12:39:59   -8.552672     2.4e+01
iter:  12  12:40:01   -8.542325     1.8e+00
iter:  13  12:40:03   -8.475723     1.5e+01
iter:  14  12:40:04   -8.408372     9.5e+01
iter:  15  12:40:06   -8.421700     2.6e+00
iter:  16  12:40:07   -8.421185     6.5e+00
iter:  17  12:40:09   -8.414138     1.3e+01
iter:  18  12:40:10   -8.391335     1.8e+01
iter:  19  12:40:12   -8.328334     1.3e+02
iter:  20  12:40:14   -8.380316     3.4e+00
iter:  21  12:40:15   -8.381347     2.3e-01
iter:  22  12:40:17   -8.371422     3.9e+00
iter:  23  12:40:18   -8.351959     4.8e+00
iter:  24  12:40:20   -8.318561     2.0e+01
iter:  25  12:40:21   -8.295112     1.2e+00
iter:  26  12:40:23   -8.295391     5.6e-01
iter:  27  12:40:24   -8.286907     2.8e+00
iter:  28  12:40:26   -8.269706     1.6e+01
iter:  29  12:40:28   -8.270659     1.8e+00
iter:  30  12:40:29   -8.265112     7.3e-01
iter:  31  12:40:31   -8.258830     2.0e+00
iter:  32  12:40:32   -8.235038     1.6e+01
iter:  33  12:40:34   -8.236364     1.2e+00
iter:  34  12:40:35   -8.236885     2.0e-01
iter:  35  12:40:37   -8.234584     4.1e-01
iter:  36  12:40:39   -8.229668     2.6e+00
iter:  37  12:40:40   -8.223775     1.5e+00
iter:  38  12:40:42   -8.222527     2.5e-01
iter:  39  12:40:43   -8.219764     6.0e-01
iter:  40  12:40:45   -8.214718     1.1e+00
iter:  41  12:40:46   -8.203108     6.6e+00
iter:  42  12:40:48   -8.204143     4.9e-01
iter:  43  12:40:50   -8.201118     4.4e-01
iter:  44  12:40:51   -8.195025     9.1e-01
iter:  45  12:40:53   -8.175051     1.4e+01
iter:  46  12:40:54   -8.172139     1.3e+00
iter:  47  12:40:56   -8.164990     6.2e-01
iter:  48  12:40:57   -8.151188     2.0e+00
iter:  49  12:40:59   -8.124620     8.0e+00
iter:  50  12:41:00   -8.092908     6.3e+00
iter:  51  12:41:02   -8.092106     6.4e-01
iter:  52  12:41:04   -8.086312     2.3e+00
iter:  53  12:41:06   -8.059294     3.4e+00
iter:  54  12:41:08   -8.014690     2.2e+01
iter:  55  12:41:09   -8.004334     2.3e+00
iter:  56  12:41:11   -7.979649     2.1e+00
iter:  57  12:41:12   -7.943319     4.1e+00
iter:  58  12:41:14   -7.856696     2.4e+01
iter:  59  12:41:15   -7.832308     2.3e+00
iter:  60  12:41:17   -7.843810     3.1e-01
iter:  61  12:41:19   -7.834837     3.4e-01
iter:  62  12:41:20   -7.751321     5.8e+01
iter:  63  12:41:22   -7.757830     4.7e+00
iter:  64  12:41:23   -7.748995     1.9e-01
iter:  65  12:41:25   -7.728903     7.6e-01
iter:  66  12:41:26   -7.692024     2.3e+00
iter:  67  12:41:28   -7.627004     4.9e+01
iter:  68  12:41:30   -7.665233     9.7e-01
iter:  69  12:41:31   -7.667681     4.9e-02
iter:  70  12:41:33   -7.661555     2.0e+00
iter:  71  12:41:34   -7.644792     3.6e+00
iter:  72  12:41:36   -7.607611     7.0e+00
iter:  73  12:41:37   -7.612242     2.0e-01
iter:  74  12:41:39   -7.610553     5.2e-02
iter:  75  12:41:40   -7.598031     3.1e-01
iter:  76  12:41:42   -7.583466     1.6e-01
iter:  77  12:41:44   -7.548168     1.5e+01
iter:  78  12:41:45   -7.545377     3.5e-01
iter:  79  12:41:47   -7.543840     2.0e-01
iter:  80  12:41:48   -7.536016     8.2e-01
iter:  81  12:41:50   -7.521168     7.1e+00
iter:  82  12:41:51   -7.523521     3.1e-01
iter:  83  12:41:53   -7.522367     1.8e-02
iter:  84  12:41:55   -7.517503     2.8e-01
iter:  85  12:41:56   -7.511729     2.9e-01
iter:  86  12:41:58   -7.497984     6.9e+00
iter:  87  12:41:59   -7.498249     1.2e-01
iter:  88  12:42:01   -7.498980     1.8e-02
iter:  89  12:42:02   -7.497614     9.0e-02
iter:  90  12:42:04   -7.494109     1.7e+00
iter:  91  12:42:06   -7.493773     2.0e-01
iter:  92  12:42:07   -7.491753     2.0e-02
iter:  93  12:42:09   -7.487549     1.9e-01
iter:  94  12:42:10   -7.483054     2.3e-01
iter:  95  12:42:12   -7.470181     8.2e+00
iter:  96  12:42:13   -7.476139     1.2e-01
iter:  97  12:42:15   -7.476318     2.0e-02
iter:  98  12:42:16   -7.474618     9.2e-02
iter:  99  12:42:18   -7.472741     3.6e-01
iter: 100  12:42:20   -7.468554     1.0e-01
iter: 101  12:42:21   -7.467281     2.3e-02
iter: 102  12:42:23   -7.465871     7.4e-02
iter: 103  12:42:24   -7.463700     9.2e-02
iter: 104  12:42:26   -7.458879     2.8e+00
iter: 105  12:42:27   -7.460128     5.0e-02
iter: 106  12:42:29   -7.460011     7.6e-03
iter: 107  12:42:31   -7.458516     1.0e-01
iter: 108  12:42:32   -7.456576     4.1e-01
iter: 109  12:42:34   -7.454773     5.1e-02
iter: 110  12:42:35   -7.453697     1.2e-02
iter: 111  12:42:37   -7.451187     1.5e-01
iter: 112  12:42:38   -7.448347     1.1e+00
iter: 113  12:42:40   -7.449013     8.8e-02
iter: 114  12:42:41   -7.448800     2.0e-02
iter: 115  12:42:43   -7.448012     4.6e-02
iter: 116  12:42:45   -7.445851     6.0e-01
iter: 117  12:42:46   -7.445618     3.8e-02
iter: 118  12:42:48   -7.445361     2.3e-03
iter: 119  12:42:49   -7.444678     2.2e-02
iter: 120  12:42:51   -7.443727     9.1e-02
iter: 121  12:42:52   -7.441825     4.6e-01
iter: 122  12:42:54   -7.442119     5.9e-03
iter: 123  12:42:56   -7.442167     3.3e-03
iter: 124  12:42:57   -7.441595     2.4e-02
iter: 125  12:42:59   -7.440473     4.2e-01
iter: 126  12:43:00   -7.440221     5.1e-02
iter: 127  12:43:02   -7.439457     1.2e-02
iter: 128  12:43:03   -7.438248     5.5e-02
iter: 129  12:43:05   -7.436489     1.6e-01
iter: 130  12:43:06   -7.433501     7.2e-02
iter: 131  12:43:08   -7.433317     6.8e-03
iter: 132  12:43:10   -7.433029     3.3e-02
iter: 133  12:43:11   -7.432362     2.5e-02
iter: 134  12:43:13   -7.430859     5.9e-01
iter: 135  12:43:14   -7.430982     1.6e-02
iter: 136  12:43:16   -7.430803     7.1e-03
iter: 137  12:43:17   -7.430073     4.8e-02
iter: 138  12:43:19   -7.428910     2.3e-01
iter: 139  12:43:21   -7.428217     3.2e-02
iter: 140  12:43:22   -7.427382     1.2e-02
iter: 141  12:43:24   -7.426343     3.9e-02
iter: 142  12:43:25   -7.424202     4.2e-01
iter: 143  12:43:27   -7.423078     4.7e-02
iter: 144  12:43:28   -7.422505     7.5e-03
iter: 145  12:43:30   -7.421444     3.7e-02
iter: 146  12:43:31   -7.419386     2.8e-01
iter: 147  12:43:33   -7.417589     1.1e-01
iter: 148  12:43:35   -7.416401     5.6e-02
iter: 149  12:43:36   -7.416022     2.5e-02
iter: 150  12:43:38   -7.414998     3.3e-02
iter: 151  12:43:39   -7.414345     3.6e-01
iter: 152  12:43:41   -7.414619     1.8e-02
iter: 153  12:43:42   -7.414598     4.8e-04

Unoccupied orbitals converged after 153 iterations

Converged after 817 iterations.

Dipole moment: (0.005245, -0.005676, 0.265569) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.436031)
   1 H  ( 0.000000,  0.000000,  0.009308)
   2 H  ( 0.000000,  0.000000,  0.007569)
   3 H  ( 0.000000,  0.000000,  0.009849)

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

Kinetic:        +10.552335
Potential:      -10.807309
External:        +0.000000
XC:             -11.590627
Entropy (-ST):   +0.000000
Local:           +0.246270
SIC:             +1.924349
--------------------------
Free energy:     -9.674982
Extrapolated:    -9.674982

Spin contamination: 0.996478 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.65025    1.00000    -35.09424    1.00000
    1    -23.96232    1.00000    -23.95523    1.00000
    2    -23.93400    1.00000    -23.80520    1.00000
    3     -2.74890    1.00000    -20.97097    1.00000
    4    -10.85096    0.00000     -2.73510    0.00000
    5     -3.22767    0.00000     -0.79030    0.00000
    6     -1.75825    0.00000     -0.78633    0.00000
    7     -0.92277    0.00000     -0.17082    0.00000
    8     -0.69120    0.00000      0.43213    0.00000
    9     -0.65349    0.00000      0.44193    0.00000
   10     -0.50490    0.00000      0.47252    0.00000
   11     -0.23672    0.00000      0.70576    0.00000
   12     -0.22687    0.00000      0.74209    0.00000
   13     -0.02442    0.00000      0.74498    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    -27.52927    1.00000    2    -27.17776    1.00000
    0    -27.44371    1.00000    1    -26.96481    1.00000
    2    -27.43780    1.00000    0    -26.60115    1.00000
    7     -5.42255    0.00000    3    -23.08191    1.00000
    4     -3.15218    0.00000    4     -1.99204    0.00000
    3     -2.88469    1.00000    6     -0.65537    0.00000
    5     -2.34116    0.00000    5     -0.37595    0.00000
   13     -2.10691    0.00000    8     -0.16907    0.00000
    8     -1.78150    0.00000    7     -0.16392    0.00000
   12     -1.21578    0.00000   12      0.43389    0.00000
    6     -1.00369    0.00000   11      0.44529    0.00000
    9     -0.83317    0.00000   13      0.45706    0.00000
   11     -0.74076    0.00000   10      0.53246    0.00000
   10     -0.49955    0.00000    9      0.54451    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.868280 -11.093241  -0.224962    1.000  1.000
band:   1   10.910832 -11.134473  -0.223641    1.000  1.000
band:   2   10.901017 -11.119979  -0.218962    1.000  1.000
band:   3    1.948161  -2.219281  -0.271120    1.000  1.000
---------------------------------------------------------
Total       34.628290 -35.566975  -0.938685


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.048716 -10.266789  -0.218073    1.000  1.000
band:   1   10.166979 -10.376862  -0.209883    1.000  1.000
band:   2   10.190299 -10.412944  -0.222645    1.000  1.000
band:   3    9.801366 -10.136430  -0.335065    1.000  1.000
---------------------------------------------------------
Total       40.207360 -41.193024  -0.985664


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.268     0.268   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.164     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:                                0.099     0.099   0.0% |
 Hartree integrate/restrict:                 0.169     0.169   0.0% |
 Poisson:                                    0.521     0.046   0.0% |
  Communicate from 1D:                       0.091     0.091   0.0% |
  Communicate from 2D:                       0.112     0.112   0.0% |
  Communicate to 1D:                         0.081     0.081   0.0% |
  Communicate to 2D:                         0.062     0.062   0.0% |
  FFT 1D:                                    0.030     0.030   0.0% |
  FFT 2D:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 2.359     2.359   0.0% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               68766.551    67.774   0.1% |
 Apply hamiltonian:                          0.164     0.164   0.0% |
 Direct Minimisation step:               68295.728   376.425   0.5% |
  Get Search Direction:                   1771.385  1771.385   2.6% ||
  Gradient unoccupied orbitals:             55.398    24.323   0.0% |
   Apply hamiltonian:                       18.526    18.526   0.0% |
   Orthonormalize:                          12.548     0.039   0.0% |
    calc_s_matrix:                           2.461     2.461   0.0% |
    inverse-cholesky:                        0.731     0.731   0.0% |
    projections:                             0.022     0.022   0.0% |
    rotate_psi_s:                            9.295     9.295   0.0% |
  Inner loop:                            66002.010  1959.982   2.8% ||
   Density:                                 16.131     0.002   0.0% |
    Atomic density matrices:                 4.047     4.047   0.0% |
    Mix:                                     9.989     9.989   0.0% |
    Multipole moments:                       0.419     0.419   0.0% |
    Pseudo density:                          1.673     1.671   0.0% |
     Symmetrize density:                     0.002     0.002   0.0% |
   Energy and gradients:                 40975.211   731.078   1.1% |
    KS e/g grid calculations:             3977.773   307.803   0.4% |
     Apply hamiltonian:                   3669.970  3669.970   5.3% |-|
    SIC e/g grid calculations:           35739.134   548.598   0.8% |
     Get Pseudo Potential:               30017.160 30017.160  43.6% |----------------|
     PAW:                                 5173.377  5173.377   7.5% |--|
    Unitary gradients:                     527.226   527.226   0.8% |
   Hamiltonian:                            186.668     0.170   0.0% |
    Atomic:                                  0.017     0.017   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.029     0.029   0.0% |
    Communicate:                             6.086     6.086   0.0% |
    Hartree integrate/restrict:              6.712     6.712   0.0% |
    New Kinetic Energy:                     15.253    15.253   0.0% |
    Poisson:                                28.536     1.611   0.0% |
     Communicate from 1D:                    4.859     4.859   0.0% |
     Communicate from 2D:                    4.833     4.833   0.0% |
     Communicate to 1D:                      4.028     4.028   0.0% |
     Communicate to 2D:                      5.679     5.679   0.0% |
     FFT 1D:                                 2.344     2.344   0.0% |
     FFT 2D:                                 5.182     5.182   0.0% |
    XC 3D grid:                            129.262   129.262   0.2% |
    vbar:                                    0.603     0.603   0.0% |
   Unitary matrix:                           5.573     5.573   0.0% |
   Update Kohn-Sham energy:              22858.439     0.554   0.0% |
    Density:                              1451.218     0.308   0.0% |
     Atomic density matrices:              238.478   238.478   0.3% |
     Mix:                                  932.342   932.342   1.4% ||
     Multipole moments:                     12.509    12.509   0.0% |
     Pseudo density:                       267.581   267.313   0.4% |
      Symmetrize density:                    0.268     0.268   0.0% |
    Hamiltonian:                         21406.667    35.553   0.1% |
     Atomic:                                 2.796     2.750   0.0% |
      XC Correction:                         0.046     0.046   0.0% |
     Calculate atomic Hamiltonians:          3.602     3.602   0.0% |
     Communicate:                          611.840   611.840   0.9% |
     Hartree integrate/restrict:           793.293   793.293   1.2% |
     New Kinetic Energy:                  1099.138  1099.138   1.6% ||
     Poisson:                             3416.904   166.147   0.2% |
      Communicate from 1D:                 560.779   560.779   0.8% |
      Communicate from 2D:                 537.914   537.914   0.8% |
      Communicate to 1D:                   499.482   499.482   0.7% |
      Communicate to 2D:                   603.164   603.164   0.9% |
      FFT 1D:                              339.568   339.568   0.5% |
      FFT 2D:                              709.849   709.849   1.0% |
     XC 3D grid:                         15343.832 15343.832  22.3% |--------|
     vbar:                                  99.710    99.710   0.1% |
   projections:                              0.006     0.006   0.0% |
  Orthonormalize:                           90.511     0.230   0.0% |
   calc_s_matrix:                           14.479    14.479   0.0% |
   inverse-cholesky:                        24.483    24.483   0.0% |
   projections:                              0.125     0.125   0.0% |
   rotate_psi_s:                            51.194    51.194   0.1% |
 Initial Localization:                     395.890     7.395   0.0% |
  Inner loop:                              388.495     1.941   0.0% |
   Energy and gradients:                   386.543     0.580   0.0% |
    SIC e/g grid calculations:             383.415     1.682   0.0% |
     Get Pseudo Potential:                 341.898   341.898   0.5% |
     PAW:                                   39.835    39.835   0.1% |
    Unitary gradients:                       2.549     2.549   0.0% |
   Unitary matrix:                           0.010     0.010   0.0% |
 Inner loop:                                 5.204     0.736   0.0% |
  Energy and gradients:                      3.196     0.050   0.0% |
   KS e/g grid calculations:                 0.181     0.019   0.0% |
    Apply hamiltonian:                       0.162     0.162   0.0% |
   SIC e/g grid calculations:                2.931     0.061   0.0% |
    Get Pseudo Potential:                    2.399     2.399   0.0% |
    PAW:                                     0.472     0.472   0.0% |
   Unitary gradients:                        0.033     0.033   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.271     0.000   0.0% |
   Density:                                  0.088     0.000   0.0% |
    Atomic density matrices:                 0.015     0.015   0.0% |
    Mix:                                     0.053     0.053   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.020     0.019   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.184     0.001   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:                             0.034     0.034   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.049     0.049   0.0% |
    Poisson:                                 0.193     0.011   0.0% |
     Communicate from 1D:                    0.031     0.031   0.0% |
     Communicate from 2D:                    0.030     0.030   0.0% |
     Communicate to 1D:                      0.028     0.028   0.0% |
     Communicate to 2D:                      0.031     0.031   0.0% |
     FFT 1D:                                 0.020     0.020   0.0% |
     FFT 2D:                                 0.042     0.042   0.0% |
    XC 3D grid:                              0.855     0.855   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.301     0.000   0.0% |
  Orthonormalize:                            0.301     0.000   0.0% |
   calc_s_matrix:                            0.059     0.059   0.0% |
   inverse-cholesky:                         0.115     0.115   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.127     0.127   0.0% |
 SIC e/g grid calculations:                  1.490     0.050   0.0% |
  Get Pseudo Potential:                      1.204     1.204   0.0% |
  PAW:                                       0.236     0.236   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      56.809    56.809   0.1% |
-------------------------------------------------------------------
Total:                                             68826.794 100.0%

Memory usage: 3.68 GiB
Date: Fri Aug 18 12:43:52 2023
