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

User:   aes38@compute-47
Date:   Fri Aug 25 14:15:20 2023
Arch:   x86_64
Pid:    864323
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromlcao/firstext
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/ground.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: False,
                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: fixed-uniform}
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 336.56 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:
  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: True,
                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: 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.)

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: 925.29 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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:26:11   -10.750961  +0.56  -5.15c   +0.0000
iter:   2 14:31:50   -10.841967  -0.51  -4.80c   +0.0000
iter:   3 14:52:15   -11.092118  -0.01  -5.13c   +0.0000
iter:   4 14:59:26   -11.061397  +0.81  -4.89c   +0.0000
iter:   5 15:03:40   -11.090414  +0.08  -4.61c   +0.0000
iter:   6 15:09:40   -11.101495  -0.02  -3.77    +0.0000
iter:   7 15:18:41   -11.126824  +0.64  -4.68c   +0.0000
iter:   8 15:27:50   -11.094408  +1.31  -5.36c   +0.0000
iter:   9 15:34:18   -11.150529  -0.73  -4.50c   +0.0000
iter:  10 15:37:46   -11.151202  -1.58  -5.08c   +0.0000
iter:  11 15:43:08   -11.151689c -1.68  -5.24c   +0.0000
iter:  12 15:47:13   -11.150873c -0.47  -5.02c   +0.0000
iter:  13 15:50:02   -11.151798c -2.14  -4.42c   +0.0000
iter:  14 15:51:33   -11.151826c -3.09  -4.82c   +0.0000
iter:  15 15:52:58   -11.151835c -3.05  -4.79c   +0.0000
iter:  16 15:56:25   -11.151820c -2.13  -5.44c   +0.0000
iter:  17 15:57:54   -11.151824c -2.27  -5.43c   +0.0000
iter:  18 15:58:45   -11.151841c -3.73  -4.56c   +0.0000
iter:  19 15:59:36   -11.151842c -3.93  -4.90c   +0.0000
iter:  20 16:01:24   -11.151842c -3.70  -5.12c   +0.0000
iter:  21 16:02:36   -11.151838c -2.85  -5.18c   +0.0000
iter:  22 16:03:27   -11.151842c -4.59  -5.09c   +0.0000
iter:  23 16:04:19   -11.151843c -5.19  -5.37c   +0.0000
iter:  24 16:05:10   -11.151843c -4.57  -5.05c   +0.0000
iter:  25 16:06:59   -11.151842c -3.65  -5.05c   +0.0000
iter:  26 16:07:49   -11.151843c -5.08  -5.50c   +0.0000
iter:  27 16:08:41   -11.151843c -5.58  -5.64c   +0.0000
iter:  28 16:09:31   -11.151843c -5.03  -5.42c   +0.0000
iter:  29 16:10:22   -11.151843c -5.01  -5.27c   +0.0000
iter:  30 16:11:13   -11.151842c -4.23  -5.02c   +0.0000
iter:  31 16:12:06   -11.151843c -5.54  -5.56c   +0.0000
iter:  32 16:13:55   -11.151843c -5.18  -5.32c   +0.0000
iter:  33 16:14:45   -11.151843c -5.43  -5.59c   +0.0000
iter:  34 16:15:37   -11.151843c -5.13  -5.19c   +0.0000
iter:  35 16:16:29   -11.151843c -5.26  -5.73c   +0.0000
iter:  36 16:17:21   -11.151843c -5.55  -6.26c   +0.0000
iter:  37 16:19:10   -11.151843c -6.15c -5.69c   +0.0000

Occupied states converged after 259 KS and 395 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:19:21  -11.705339     4.9e+00
iter:   2  16:19:33  -11.704221     9.3e+00
iter:   3  16:19:47  -11.711930     1.4e+01
iter:   4  16:20:01  -11.715938     2.2e+01
iter:   5  16:20:14  -11.602708     3.2e+02
iter:   6  16:20:29  -11.677439     1.1e+02
iter:   7  16:20:43  -11.656554     2.0e+02
iter:   8  16:20:57  -11.602321     3.2e+02
iter:   9  16:21:11  -11.711088     4.6e+01
iter:  10  16:21:26  -11.658467     1.9e+02
iter:  11  16:21:39  -11.676017     1.3e+02
iter:  12  16:21:52  -11.707714     4.9e+01
iter:  13  16:22:07  -11.580255     4.0e+02
iter:  14  16:22:20  -11.587569     3.8e+02
iter:  15  16:22:34  -11.398495     9.1e+02
iter:  16  16:22:48  -11.351972     1.0e+03
iter:  17  16:23:02  -11.582926     4.1e+02
iter:  18  16:23:16  -11.651109     2.2e+02
iter:  19  16:23:29  -11.578239     4.3e+02
iter:  20  16:23:43  -11.642407     2.5e+02
iter:  21  16:23:56  -11.690487     1.0e+02
iter:  22  16:24:11  -11.690663     9.9e+01
iter:  23  16:24:24  -11.711521     4.2e+01
iter:  24  16:24:39  -11.705495     5.6e+01
iter:  25  16:24:53  -11.664948     1.6e+02
iter:  26  16:25:07  -11.721252     8.5e+00
iter:  27  16:25:22  -11.700268     6.8e+01
iter:  28  16:25:35  -11.420025     8.3e+02
iter:  29  16:25:49  -11.720218     6.5e+00
iter:  30  16:26:03  -11.708667     3.9e+01
iter:  31  16:26:16  -11.715131     2.1e+01
iter:  32  16:26:30  -11.442480     7.9e+02
iter:  33  16:26:44  -11.708114     4.0e+01
iter:  34  16:26:58  -11.720129     5.2e+00
iter:  35  16:27:11  -11.721684     4.7e-01
iter:  36  16:27:26  -11.712856     2.0e+01
iter:  37  16:27:39  -11.400023     8.9e+02
iter:  38  16:27:53  -11.684053     9.5e+01
iter:  39  16:28:08  -11.718518     1.0e+00
iter:  40  16:28:22  -11.717285     3.1e+00
iter:  41  16:28:35  -11.711259     1.7e+01
iter:  42  16:28:49  -11.418978     8.2e+02
iter:  43  16:29:02  -11.703204     3.0e+01
iter:  44  16:29:17  -11.711533     1.1e+01
iter:  45  16:29:30  -11.714889     1.6e-01
iter:  46  16:29:44  -11.705469     2.2e+01
iter:  47  16:29:58  -11.705740     1.7e+01
iter:  48  16:30:12  -11.452716     7.1e+02
iter:  49  16:30:25  -11.677832     8.0e+01
iter:  50  16:30:39  -11.705731     5.3e+00
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iter:  55  16:31:47  -11.584468     2.7e+02
iter:  56  16:32:00  -11.655733     6.1e+01
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iter:  58  16:32:29  -11.664174     2.8e+01
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iter:  74  16:36:08  -11.662482     7.1e-01
iter:  75  16:36:21  -11.661379     4.0e+00
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iter:  83  16:38:10  -11.655974     7.5e-01
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iter:  85  16:38:38  -11.657092     1.3e+00
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iter:  88  16:39:19  -11.658432     1.4e-01
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iter: 101  16:42:18  -11.639917     7.4e+00
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iter: 103  16:42:45  -11.634858     8.4e-01
iter: 104  16:42:59  -11.629885     6.6e-01
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iter: 114  16:45:18  -11.630669     3.3e-01
iter: 115  16:45:32  -11.630758     2.1e-01
iter: 116  16:45:45  -11.627648     8.8e+00
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iter: 118  16:46:14  -11.630757     7.9e-02
iter: 119  16:46:27  -11.630791     3.1e-02
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iter: 121  16:46:55  -11.629830     2.0e+00
iter: 122  16:47:08  -11.630467     6.2e-02
iter: 123  16:47:21  -11.630389     2.0e-01
iter: 124  16:47:35  -11.630310     2.2e-01
iter: 125  16:47:49  -11.628926     3.8e+00
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iter: 127  16:48:16  -11.630361     3.3e-03
iter: 128  16:48:29  -11.630291     1.8e-01
iter: 129  16:48:43  -11.630211     2.5e-01
iter: 130  16:48:57  -11.628820     3.6e+00
iter: 131  16:49:10  -11.629948     1.0e-01
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iter: 133  16:49:37  -11.629599     6.3e-01
iter: 134  16:49:50  -11.628907     1.8e+00
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iter: 138  16:50:45  -11.628253     2.6e+00
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iter: 147  16:52:48  -11.627961     1.1e+00
iter: 148  16:53:01  -11.628458     2.7e-02
iter: 149  16:53:15  -11.628480     2.6e-02
iter: 150  16:53:28  -11.628436     4.7e-02
iter: 151  16:53:41  -11.628091     6.2e-01
iter: 152  16:53:53  -11.628271     6.0e-02
iter: 153  16:54:06  -11.628241     6.6e-03
iter: 154  16:54:20  -11.628118     3.4e-02
iter: 155  16:54:33  -11.627975     8.0e-02
iter: 156  16:54:47  -11.626995     1.7e+00
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iter: 159  16:55:28  -11.627735     4.0e-02
iter: 160  16:55:41  -11.627674     6.5e-02
iter: 161  16:55:56  -11.627500     2.0e-01
iter: 162  16:56:10  -11.627541     3.8e-03
iter: 163  16:56:23  -11.627475     4.9e-02
iter: 164  16:56:35  -11.627405     3.6e-02
iter: 165  16:56:49  -11.627105     5.1e-01
iter: 166  16:57:02  -11.627301     8.9e-03
iter: 167  16:57:16  -11.627310     1.9e-03
iter: 168  16:57:30  -11.627282     2.3e-02
iter: 169  16:57:43  -11.627244     3.1e-02
iter: 170  16:57:56  -11.626785     1.1e+00
iter: 171  16:58:08  -11.627170     1.1e-02
iter: 172  16:58:22  -11.627173     1.7e-03
iter: 173  16:58:35  -11.627115     3.8e-02
iter: 174  16:58:48  -11.627062     2.6e-02
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iter: 177  16:59:28  -11.626864     6.5e-03
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iter: 179  16:59:54  -11.626753     1.4e-01
iter: 180  17:00:08  -11.626803     6.1e-03
iter: 181  17:00:21  -11.626803     5.9e-04
iter: 182  17:00:34  -11.626786     6.6e-03
iter: 183  17:00:48  -11.626766     1.2e-02
iter: 184  17:01:01  -11.626446     8.0e-01
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iter: 187  17:01:42  -11.626650     3.1e-02
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iter: 190  17:02:21  -11.626617     3.4e-03
iter: 191  17:02:34  -11.626609     1.4e-02
iter: 192  17:02:47  -11.626590     4.4e-02
iter: 193  17:03:02  -11.626597     4.2e-03
iter: 194  17:03:16  -11.626597     1.4e-03
iter: 195  17:03:31  -11.626584     2.7e-02
iter: 196  17:03:44  -11.626577     4.9e-02
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iter: 198  17:04:12  -11.626601     4.3e-03
iter: 199  17:04:26  -11.626595     2.8e-02
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iter: 201  17:04:53  -11.626577     6.0e-02
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iter: 204  17:05:34  -11.626549     1.3e-02
iter: 205  17:05:48  -11.626539     6.2e-03
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iter: 208  17:06:30  -11.626514     1.5e-02
iter: 209  17:06:43  -11.626521     4.7e-03
iter: 210  17:06:56  -11.626516     1.7e-02
iter: 211  17:07:09  -11.626463     1.3e-01
iter: 212  17:07:23  -11.626475     6.0e-02
iter: 213  17:07:37  -11.626464     4.9e-02
iter: 214  17:07:50  -11.626464     2.6e-02
iter: 215  17:08:03  -11.626442     1.8e-02
iter: 216  17:08:17  -11.626398     4.4e-02
iter: 217  17:08:29  -11.626337     1.4e-02
iter: 218  17:08:43  -11.626203     1.1e-01
iter: 219  17:08:56  -11.626053     1.2e-01
iter: 220  17:09:09  -11.625986     6.8e-02
iter: 221  17:09:23  -11.625966     1.1e-02
iter: 222  17:09:36  -11.625780     2.8e-01
iter: 223  17:09:49  -11.625761     1.4e-01
iter: 224  17:10:03  -11.625811     6.0e-02
iter: 225  17:10:17  -11.625838     2.0e-02
iter: 226  17:10:31  -11.625859     2.4e-02
iter: 227  17:10:44  -11.625850     7.3e-02
iter: 228  17:10:58  -11.625818     1.4e-01
iter: 229  17:11:12  -11.625854     3.1e-02
iter: 230  17:11:25  -11.625844     1.5e-02
iter: 231  17:11:39  -11.625816     2.5e-02
iter: 232  17:11:52  -11.625505     6.0e-01
iter: 233  17:12:06  -11.625440     2.2e-01
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iter: 235  17:12:33  -11.625082     1.9e-01
iter: 236  17:12:46  -11.624330     5.8e-01
iter: 237  17:13:00  -11.616071     1.6e+01
iter: 238  17:13:13  -11.622152     1.3e-01
iter: 239  17:13:26  -11.622346     5.6e-02
iter: 240  17:13:39  -11.620764     1.2e+00
iter: 241  17:13:53  -11.614723     3.7e+00
iter: 242  17:14:06  -11.598686     1.1e+01
iter: 243  17:14:20  -11.589939     7.5e-01
iter: 244  17:14:34  -11.586177     8.0e+00
iter: 245  17:14:47  -11.573042     4.9e+00
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iter: 247  17:15:13  -11.554102     6.7e+01
iter: 248  17:15:26  -11.573799     3.3e+00
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iter: 254  17:16:48  -11.532732     2.4e-01
iter: 255  17:17:02  -11.526926     1.9e-01
iter: 256  17:17:15  -11.507985     3.2e-01
iter: 257  17:17:29  -11.490485     3.8e+01
iter: 258  17:17:41  -11.505002     1.5e-01
iter: 259  17:17:55  -11.507049     2.7e-02
iter: 260  17:18:10  -11.509842     2.4e-02
iter: 261  17:18:23  -11.515378     4.1e-01
iter: 262  17:18:37  -11.507294     2.7e+01
iter: 263  17:18:49  -11.516294     5.7e-01
iter: 264  17:19:03  -11.515512     1.7e-02
iter: 265  17:19:15  -11.512112     8.6e-01
iter: 266  17:19:30  -11.508374     1.3e+00
iter: 267  17:19:43  -11.498400     5.3e-01
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iter: 279  17:22:28  -11.482249     3.9e-01
iter: 280  17:22:42  -11.482355     5.2e-02
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iter: 282  17:23:09  -11.482430     1.3e-01
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iter: 287  17:24:18  -11.482451     2.3e-01
iter: 288  17:24:32  -11.482507     6.0e-02
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iter: 290  17:24:57  -11.482449     1.1e-01
iter: 291  17:25:11  -11.482241     5.0e-01
iter: 292  17:25:26  -11.482126     2.9e-01
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iter: 295  17:26:07  -11.482027     1.5e-01
iter: 296  17:26:22  -11.481691     6.9e-01
iter: 297  17:26:36  -11.481956     2.2e-02
iter: 298  17:26:50  -11.481954     2.5e-03
iter: 299  17:27:04  -11.481859     6.9e-02
iter: 300  17:27:17  -11.481761     8.7e-02
iter: 301  17:27:31  -11.481238     8.0e-01
iter: 302  17:27:44  -11.481324     2.3e-02
iter: 303  17:27:58  -11.481234     2.4e-02
iter: 304  17:28:11  -11.480930     8.8e-02
iter: 305  17:28:26  -11.480015     1.6e+00
iter: 306  17:28:39  -11.480660     4.1e-02
iter: 307  17:28:54  -11.480664     1.9e-03
iter: 308  17:29:08  -11.480527     3.9e-02
iter: 309  17:29:21  -11.480395     5.1e-02
iter: 310  17:29:35  -11.479648     9.3e-01
iter: 311  17:29:50  -11.480008     8.9e-03
iter: 312  17:30:03  -11.480017     1.2e-03
iter: 313  17:30:16  -11.479905     1.9e-02
iter: 314  17:30:30  -11.479760     8.3e-02
iter: 315  17:30:43  -11.479618     1.0e-02
iter: 316  17:30:57  -11.479582     1.4e-03
iter: 317  17:31:10  -11.479477     2.6e-02
iter: 318  17:31:24  -11.479480     2.0e-02
iter: 319  17:31:38  -11.479500     2.8e-03
iter: 320  17:31:50  -11.479505     8.3e-04
iter: 321  17:32:03  -11.479507     2.8e-03
iter: 322  17:32:16  -11.479497     2.1e-02
iter: 323  17:32:29  -11.479496     3.3e-03
iter: 324  17:32:42  -11.479491     9.0e-04
iter: 325  17:32:55  -11.479473     1.4e-03
iter: 326  17:33:08  -11.479434     4.9e-02
iter: 327  17:33:21  -11.479441     6.8e-03
iter: 328  17:33:34  -11.479445     8.5e-04
iter: 329  17:33:47  -11.479446     1.3e-03
iter: 330  17:34:01  -11.479443     6.2e-04
iter: 331  17:34:14  -11.479427     1.7e-02
iter: 332  17:34:27  -11.479423     1.5e-03
iter: 333  17:34:41  -11.479415     1.2e-03

Unoccupied orbitals did not converge after 333 iterations

Converged after 37 iterations.

Dipole moment: (0.000336, -0.003428, 0.316393) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.422581)
   1 H  ( 0.000000,  0.000000,  0.010584)
   2 H  ( 0.000000,  0.000000,  0.009914)
   3 H  ( 0.000000,  0.000000,  0.009871)

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

Kinetic:        +12.655878
Potential:      -13.591505
External:        +0.000000
XC:             -12.406869
Entropy (-ST):   +0.000000
Local:           +0.241262
SIC:             +1.949391
--------------------------
Free energy:    -11.151843
Extrapolated:   -11.151843

Spin contamination: 0.949035 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.36885    1.00000    -33.78883    1.00000
    1    -22.73433    1.00000    -22.71727    1.00000
    2    -22.70403    1.00000    -22.55669    1.00000
    3     -4.10966    1.00000    -19.75361    1.00000
    4     -9.76807    0.00000     -1.96270    0.00000
    5     -1.14125    0.00000     -0.16486    0.00000
    6     -1.13874    0.00000     -0.16051    0.00000
    7     -0.69052    0.00000      0.11434    0.00000
    8     -0.17860    0.00000      0.43603    0.00000
    9     -0.12765    0.00000      0.53904    0.00000
   10     -0.12021    0.00000      0.54958    0.00000
   11      0.11787    0.00000      0.71522    0.00000
   12      0.12019    0.00000      0.75101    0.00000
   13      0.17443    0.00000      0.75123    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
    3    -26.25870    1.00000    3    -25.63485    1.00000
    2    -26.18235    1.00000    1    -25.63465    1.00000
    0    -26.15850    1.00000    2    -25.59583    1.00000
    4     -9.75670    0.00000    0    -21.95107    1.00000
    1     -4.31732    1.00000    4     -1.72272    0.00000
    5     -1.12108    0.00000    6     -0.14223    0.00000
    6     -1.11951    0.00000    5     -0.06230    0.00000
    7     -0.64779    0.00000    7      0.12378    0.00000
    8     -0.21316    0.00000   10      0.44769    0.00000
   10     -0.13020    0.00000   13      0.47971    0.00000
    9     -0.12105    0.00000    9      0.56194    0.00000
   11      0.09911    0.00000    8      0.60268    0.00000
   12      0.10011    0.00000   12      0.63153    0.00000
   13      0.15772    0.00000   11      0.64829    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.814166 -11.045765  -0.231599    1.000  1.000
band:   1    2.519252  -2.781181  -0.261929    1.000  1.000
band:   2   10.829645 -11.064315  -0.234670    1.000  1.000
band:   3   10.859331 -11.093927  -0.234595    1.000  1.000
---------------------------------------------------------
Total       35.022395 -35.985187  -0.962793


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.797856 -10.131987  -0.334130    1.000  1.000
band:   1   10.113696 -10.337929  -0.224233    1.000  1.000
band:   2   10.157266 -10.361273  -0.204007    1.000  1.000
band:   3   10.113817 -10.338046  -0.224229    1.000  1.000
---------------------------------------------------------
Total       40.182635 -41.169234  -0.986599


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.415     0.415   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.953     0.018   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.123     0.123   0.0% |
 Hartree integrate/restrict:                 0.169     0.169   0.0% |
 Poisson:                                    0.721     0.069   0.0% |
  Communicate from 1D:                       0.108     0.108   0.0% |
  Communicate from 2D:                       0.102     0.102   0.0% |
  Communicate to 1D:                         0.115     0.115   0.0% |
  Communicate to 2D:                         0.118     0.118   0.0% |
  FFT 1D:                                    0.079     0.079   0.0% |
  FFT 2D:                                    0.130     0.130   0.0% |
 XC 3D grid:                                 2.897     2.897   0.0% |
 vbar:                                       0.024     0.024   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               11846.151     6.037   0.1% |
 Apply hamiltonian:                          1.556     1.556   0.0% |
 Direct Minimisation step:               11796.762   375.975   3.1% ||
  Get Search Direction:                   4229.390  4229.390  35.2% |-------------|
  Gradient unoccupied orbitals:            594.542   142.601   1.2% |
   Apply hamiltonian:                      376.468   376.468   3.1% ||
   Orthonormalize:                          75.473     0.207   0.0% |
    calc_s_matrix:                          14.591    14.591   0.1% |
    inverse-cholesky:                       27.722    27.722   0.2% |
    projections:                             0.089     0.089   0.0% |
    rotate_psi_s:                           32.865    32.865   0.3% |
  Inner loop:                             6587.768    96.534   0.8% |
   Density:                                  0.947     0.000   0.0% |
    Atomic density matrices:                 0.132     0.132   0.0% |
    Mix:                                     0.719     0.719   0.0% |
    Multipole moments:                       0.034     0.034   0.0% |
    Pseudo density:                          0.061     0.061   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  5285.190    21.776   0.2% |
    KS e/g grid calculations:              413.975     9.620   0.1% |
     Apply hamiltonian:                    404.355   404.355   3.4% ||
    SIC e/g grid calculations:            4806.536    16.077   0.1% |
     Get Pseudo Potential:                4331.000  4331.000  36.1% |-------------|
     PAW:                                  459.458   459.458   3.8% |-|
    Unitary gradients:                      42.904    42.904   0.4% |
   Hamiltonian:                              8.768     0.006   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:                             0.392     0.392   0.0% |
    Hartree integrate/restrict:              0.237     0.237   0.0% |
    New Kinetic Energy:                      0.952     0.952   0.0% |
    Poisson:                                 1.303     0.083   0.0% |
     Communicate from 1D:                    0.219     0.219   0.0% |
     Communicate from 2D:                    0.204     0.204   0.0% |
     Communicate to 1D:                      0.190     0.190   0.0% |
     Communicate to 2D:                      0.235     0.235   0.0% |
     FFT 1D:                                 0.113     0.113   0.0% |
     FFT 2D:                                 0.258     0.258   0.0% |
    XC 3D grid:                              5.841     5.841   0.0% |
    vbar:                                    0.035     0.035   0.0% |
   Unitary matrix:                           0.235     0.235   0.0% |
   Update Kohn-Sham energy:               1196.094     0.048   0.0% |
    Density:                               109.073     0.008   0.0% |
     Atomic density matrices:               19.983    19.983   0.2% |
     Mix:                                   75.211    75.211   0.6% |
     Multipole moments:                      4.580     4.580   0.0% |
     Pseudo density:                         9.289     9.242   0.1% |
      Symmetrize density:                    0.047     0.047   0.0% |
    Hamiltonian:                          1086.973     0.605   0.0% |
     Atomic:                                 0.156     0.155   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.109     0.109   0.0% |
     Communicate:                           38.935    38.935   0.3% |
     Hartree integrate/restrict:            36.629    36.629   0.3% |
     New Kinetic Energy:                   123.665   123.665   1.0% |
     Poisson:                              153.704    10.541   0.1% |
      Communicate from 1D:                  23.786    23.786   0.2% |
      Communicate from 2D:                  24.802    24.802   0.2% |
      Communicate to 1D:                    24.260    24.260   0.2% |
      Communicate to 2D:                    25.664    25.664   0.2% |
      FFT 1D:                               13.654    13.654   0.1% |
      FFT 2D:                               30.997    30.997   0.3% |
     XC 3D grid:                           730.686   730.686   6.1% |-|
     vbar:                                   2.482     2.482   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            9.086     0.014   0.0% |
   calc_s_matrix:                            1.726     1.726   0.0% |
   inverse-cholesky:                         3.543     3.543   0.0% |
   projections:                              0.019     0.019   0.0% |
   rotate_psi_s:                             3.785     3.785   0.0% |
 Inner loop:                                30.583     1.288   0.0% |
  Energy and gradients:                     24.679     0.058   0.0% |
   KS e/g grid calculations:                 1.485     0.018   0.0% |
    Apply hamiltonian:                       1.467     1.467   0.0% |
   SIC e/g grid calculations:               22.955     0.051   0.0% |
    Get Pseudo Potential:                   20.530    20.530   0.2% |
    PAW:                                     2.374     2.374   0.0% |
   Unitary gradients:                        0.181     0.181   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.615     0.000   0.0% |
   Density:                                  0.391     0.000   0.0% |
    Atomic density matrices:                 0.085     0.085   0.0% |
    Mix:                                     0.260     0.260   0.0% |
    Multipole moments:                       0.018     0.018   0.0% |
    Pseudo density:                          0.029     0.029   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.224     0.002   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.149     0.149   0.0% |
    Hartree integrate/restrict:              0.128     0.128   0.0% |
    New Kinetic Energy:                      0.440     0.440   0.0% |
    Poisson:                                 0.689     0.072   0.0% |
     Communicate from 1D:                    0.119     0.119   0.0% |
     Communicate from 2D:                    0.125     0.125   0.0% |
     Communicate to 1D:                      0.083     0.083   0.0% |
     Communicate to 2D:                      0.121     0.121   0.0% |
     FFT 1D:                                 0.054     0.054   0.0% |
     FFT 2D:                                 0.114     0.114   0.0% |
    XC 3D grid:                              2.809     2.809   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.286     0.000   0.0% |
  Orthonormalize:                            0.286     0.000   0.0% |
   calc_s_matrix:                            0.057     0.057   0.0% |
   inverse-cholesky:                         0.077     0.077   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.152     0.152   0.0% |
 SIC e/g grid calculations:                 10.928     0.065   0.0% |
  Get Pseudo Potential:                      9.699     9.699   0.1% |
  PAW:                                       1.164     1.164   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     159.335   159.335   1.3% ||
-------------------------------------------------------------------
Total:                                             12009.855 100.0%

Memory usage: 2.45 GiB
Date: Fri Aug 25 17:35:30 2023
