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

User:   aes38@compute-47
Date:   Fri Aug 25 14:15:20 2023
Arch:   x86_64
Pid:    864350
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromlcao/fourthext
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: 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:
  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: 922.66 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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 *            |                                                    |  
 |            |                                                    |  
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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 14:38:52    -7.849037  +0.61  -3.93    -0.0000
iter:   2 14:49:52    -8.289484  +0.77  -5.38c   -0.0000
iter:   3 15:29:48    -8.646082  +1.38  -2.59    -0.0000
iter:   4 16:05:17    -8.862691  +1.60  -2.94    +0.0000
iter:   5 16:22:31    -8.362021  +2.40  -5.12c   +0.0000
iter:   6 16:37:58    -9.101097  +1.04  -4.04c   +0.0000
iter:   7 16:53:16    -9.141634  +0.94  -5.11c   +0.0000
iter:   8 17:05:43    -9.125324  +1.41  -3.75    +0.0000
iter:   9 17:17:49    -8.920572  +2.02  -3.55    +0.0000
iter:  10 17:28:41    -9.217149  +0.64  -4.19c   +0.0000
iter:  11 17:39:28    -9.229375  +0.51  -5.54c   +0.0000
iter:  12 17:50:21    -9.231852  +0.64  -4.09c   +0.0000
iter:  13 17:58:16    -8.959761  +2.00  -5.70c   +0.0000
iter:  14 18:01:56    -9.247922  +0.06  -4.90c   +0.0000
iter:  15 18:04:51    -9.252487  -1.37  -5.28c   +0.0000
iter:  16 18:07:00    -9.251021  +0.03  -5.69c   +0.0000
iter:  17 18:10:27    -9.242580  +0.64  -5.26c   +0.0000
iter:  18 18:14:40    -9.254571  -0.50  -4.34c   +0.0000
iter:  19 18:16:41    -9.255722  -1.00  -4.69c   +0.0000
iter:  20 18:19:20    -9.255440c -0.45  -4.71c   +0.0000
iter:  21 18:22:54    -9.247433  +0.51  -4.18c   +0.0000
iter:  22 18:24:05    -9.256231  -0.59  -5.08c   +0.0000
iter:  23 18:25:25    -9.257042  -1.35  -5.02c   +0.0000
iter:  24 18:26:47    -9.256767c -0.75  -4.20c   +0.0000
iter:  25 18:27:57    -9.255649c -0.20  -5.64c   +0.0000
iter:  26 18:29:49    -9.254363c +0.08  -4.52c   +0.0000
iter:  27 18:30:28    -9.257618c -1.57  -4.47c   +0.0000
iter:  28 18:31:22    -9.257712c -1.70  -5.03c   +0.0000
iter:  29 18:32:39    -9.257691c -1.17  -5.23c   +0.0000
iter:  30 18:33:38    -9.256274c -0.26  -5.55c   -0.0000
iter:  31 18:34:23    -9.257842c -1.76  -4.57c   -0.0000
iter:  32 18:34:37    -9.257901c -2.99  -5.35c   +0.0000
iter:  33 18:35:28    -9.257902c -2.42  -4.95c   +0.0000
iter:  34 18:36:19    -9.257881c -1.93  -4.96c   -0.0000
iter:  35 18:37:13    -9.257909c -2.70  -4.72c   -0.0000
iter:  36 18:37:20    -9.257915c -3.64  -4.49c   -0.0000
iter:  37 18:37:28    -9.257914c -3.56  -4.22c   -0.0000
iter:  38 18:37:39    -9.257903c -2.37  -5.08c   -0.0000
iter:  39 18:38:20    -9.257914c -3.24  -4.91c   -0.0000
iter:  40 18:38:28    -9.257915c -3.89  -4.68c   -0.0000
iter:  41 18:38:36    -9.257915c -3.68  -4.79c   -0.0000
iter:  42 18:39:08    -9.257908c -2.58  -3.92    -0.0000
iter:  43 18:39:15    -9.257915c -3.77  -4.80c   +0.0000
iter:  44 18:39:23    -9.257915c -4.74  -5.26c   +0.0000
iter:  45 18:39:40    -9.257915c -4.21  -5.11c   +0.0000
iter:  46 18:39:48    -9.257915c -4.33  -4.80c   +0.0000
iter:  47 18:39:55    -9.257914c -3.30  -4.62c   +0.0000
iter:  48 18:40:03    -9.257915c -4.68  -5.11c   +0.0000
iter:  49 18:40:11    -9.257915c -5.19  -5.21c   +0.0000
iter:  50 18:40:28    -9.257915c -4.66  -5.10c   +0.0000
iter:  51 18:40:45    -9.257915c -4.59  -5.33c   +0.0000
iter:  52 18:40:52    -9.257915c -4.44  -4.95c   +0.0000
iter:  53 18:41:00    -9.257915c -4.84  -5.39c   +0.0000
iter:  54 18:41:08    -9.257915c -5.00  -5.45c   +0.0000
iter:  55 18:41:25    -9.257915c -4.86  -5.47c   +0.0000
iter:  56 18:41:32    -9.257915c -4.19  -5.05c   +0.0000
iter:  57 18:41:40    -9.257916c -4.79  -5.32c   +0.0000
iter:  58 18:41:48    -9.257916c -5.21  -4.92c   +0.0000
iter:  59 18:42:08    -9.257916c -4.47  -5.40c   +0.0000
iter:  60 18:42:15    -9.257916c -4.53  -4.86c   +0.0000
iter:  61 18:43:19    -9.257916c -4.23  -4.70c   +0.0000
iter:  62 18:44:07    -9.257914c -3.07  -4.47c   +0.0000
iter:  63 18:44:27    -9.257916c -4.47  -5.07c   +0.0000
iter:  64 18:45:24    -9.257915c -4.16  -5.21c   +0.0000
iter:  65 18:45:44    -9.257915c -3.82  -5.16c   +0.0000
iter:  66 18:46:41    -9.257915c -3.33  -4.98c   +0.0000
iter:  67 18:47:26    -9.257916c -4.52  -4.74c   +0.0000
iter:  68 18:48:18    -9.257916c -5.53  -4.56c   +0.0000
iter:  69 18:49:21    -9.257914c -4.47  -5.42c   +0.0000
iter:  70 18:49:41    -9.257915c -4.32  -4.98c   +0.0000
iter:  71 18:51:00    -9.257913c -3.00  -4.99c   +0.0000
iter:  72 18:52:06    -9.257915c -3.55  -5.94c   +0.0000
iter:  73 18:52:26    -9.257915c -3.75  -5.17c   +0.0000
iter:  74 18:52:33    -9.257915c -4.89  -5.04c   +0.0000
iter:  75 18:52:41    -9.257915c -5.00  -4.79c   +0.0000
iter:  76 18:53:26    -9.257914c -3.58  -5.30c   +0.0000
iter:  77 18:54:02    -9.257915c -4.11  -4.75c   +0.0000
iter:  78 18:54:22    -9.257915c -4.42  -5.23c   +0.0000
iter:  79 18:54:29    -9.257916c -5.70  -4.83c   +0.0000
iter:  80 18:54:49    -9.257916c -4.83  -5.32c   +0.0000
iter:  81 18:54:57    -9.257916c -5.24  -5.61c   +0.0000
iter:  82 18:55:05    -9.257916c -5.49  -5.19c   +0.0000
iter:  83 18:55:28    -9.257916c -4.52  -5.22c   +0.0000
iter:  84 18:55:54    -9.257915c -3.79  -4.72c   +0.0000
iter:  85 18:56:02    -9.257916c -4.58  -5.18c   +0.0000
iter:  86 18:56:09    -9.257916c -5.04  -5.18c   +0.0000
iter:  87 18:56:54    -9.257916c -4.84  -5.34c   +0.0000
iter:  88 18:57:01    -9.257916c -4.15  -4.91c   +0.0000
iter:  89 18:57:21    -9.257916c -5.49  -5.25c   +0.0000
iter:  90 18:57:29    -9.257916c -5.78  -5.62c   +0.0000
iter:  91 18:57:55    -9.257916c -4.88  -4.97c   +0.0000
iter:  92 18:58:03    -9.257916c -4.97  -5.09c   +0.0000
iter:  93 18:58:20    -9.257916c -4.25  -5.14c   +0.0000
iter:  94 18:58:28    -9.257916c -4.89  -5.24c   +0.0000
iter:  95 18:59:00    -9.257916c -4.30  -5.46c   +0.0000
iter:  96 18:59:07    -9.257916c -5.68  -4.91c   +0.0000
iter:  97 18:59:38    -9.257916c -4.81  -5.39c   +0.0000
iter:  98 18:59:46    -9.257916c -6.30c -5.02c   +0.0000

Occupied states converged after 1453 KS and 1700 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:59:47  -14.776898     6.0e+00
iter:   2  18:59:48  -14.802804     1.0e+01
iter:   3  18:59:50  -14.814194     3.4e+01
iter:   4  18:59:52  -14.819517     6.5e+01
iter:   5  18:59:53  -14.764556     2.3e+02
iter:   6  18:59:55  -14.832452     5.1e+01
iter:   7  18:59:56  -14.799207     1.5e+02
iter:   8  18:59:58  -14.775839     2.1e+02
iter:   9  18:59:59  -14.852781     1.1e+01
iter:  10  19:00:01  -14.770054     2.3e+02
iter:  11  19:00:02  -14.833228     5.9e+01
iter:  12  19:00:04  -14.839487     4.7e+01
iter:  13  19:00:05  -14.816689     1.0e+02
iter:  14  19:00:07  -14.836638     4.8e+01
iter:  15  19:00:09  -14.816829     1.0e+02
iter:  16  19:00:10  -14.841840     2.7e+01
iter:  17  19:00:12  -14.801042     1.4e+02
iter:  18  19:00:13  -14.838691     2.5e+01
iter:  19  19:00:15  -14.677579     4.8e+02
iter:  20  19:00:16  -14.821862     5.8e+01
iter:  21  19:00:18  -14.790019     1.5e+02
iter:  22  19:00:19  -14.824002     5.5e+01
iter:  23  19:00:21  -14.842491     7.2e+00
iter:  24  19:00:22  -14.840665     1.3e+01
iter:  25  19:00:24  -14.837612     2.4e+01
iter:  26  19:00:26  -14.842145     9.3e+00
iter:  27  19:00:27  -14.742849     2.9e+02
iter:  28  19:00:29  -14.827203     4.1e+01
iter:  29  19:00:30  -14.840363     1.7e+00
iter:  30  19:00:32  -14.839344     3.1e+00
iter:  31  19:00:33  -14.814781     7.1e+01
iter:  32  19:00:35  -14.828319     2.0e+01
iter:  33  19:00:36  -14.804829     8.2e+01
iter:  34  19:00:38  -14.811077     5.4e+01
iter:  35  19:00:39  -14.739963     2.4e+02
iter:  36  19:00:41  -14.777094     1.3e+02
iter:  37  19:00:43  -14.783880     1.1e+02
iter:  38  19:00:44  -14.814373     1.6e+01
iter:  39  19:00:46  -14.789535     8.7e+01
iter:  40  19:00:47  -14.644248     4.7e+02
iter:  41  19:00:49  -14.808389     3.3e+01
iter:  42  19:00:50  -14.820173     2.9e+00
iter:  43  19:00:52  -14.820394     2.0e-01
iter:  44  19:00:53  -14.763470     1.3e+02
iter:  45  19:00:55  -14.792633     4.6e+01
iter:  46  19:00:56  -14.756586     1.4e+02
iter:  47  19:00:58  -14.803455     5.3e+00
iter:  48  19:01:00  -14.805370     6.3e-01
iter:  49  19:01:01  -14.797404     2.0e+01
iter:  50  19:01:03  -14.794998     1.9e+01
iter:  51  19:01:04  -14.775391     5.6e+01
iter:  52  19:01:06  -14.794395     9.9e+00
iter:  53  19:01:07  -14.797786     2.0e+00
iter:  54  19:01:09  -14.797706     1.9e+00
iter:  55  19:01:10  -14.782045     4.4e+01
iter:  56  19:01:12  -14.795259     9.4e+00
iter:  57  19:01:13  -14.792220     1.3e+01
iter:  58  19:01:15  -14.786149     2.3e+01
iter:  59  19:01:16  -14.786711     1.7e+01
iter:  60  19:01:18  -14.776813     3.6e+01
iter:  61  19:01:20  -14.781866     2.0e+01
iter:  62  19:01:21  -14.786801     5.4e+00
iter:  63  19:01:23  -14.778206     2.6e+01
iter:  64  19:01:24  -14.787138     2.1e+00
iter:  65  19:01:26  -14.787237     2.4e+00
iter:  66  19:01:27  -14.778844     2.4e+01
iter:  67  19:01:29  -14.787274     2.7e-01
iter:  68  19:01:30  -14.787060     1.3e+00
iter:  69  19:01:32  -14.784730     6.3e+00
iter:  70  19:01:33  -14.757056     8.4e+01
iter:  71  19:01:35  -14.784134     4.0e+00
iter:  72  19:01:37  -14.785344     2.4e-01
iter:  73  19:01:38  -14.781883     7.6e+00
iter:  74  19:01:40  -14.780586     6.8e+00
iter:  75  19:01:41  -14.754483     6.6e+01
iter:  76  19:01:43  -14.779583     1.1e+00
iter:  77  19:01:44  -14.780230     1.7e-01
iter:  78  19:01:46  -14.779687     1.0e+00
iter:  79  19:01:47  -14.774805     1.2e+01
iter:  80  19:01:49  -14.778810     6.5e-01
iter:  81  19:01:50  -14.778762     8.2e-02
iter:  82  19:01:52  -14.778177     3.9e-01
iter:  83  19:01:54  -14.777361     1.2e+00
iter:  84  19:01:55  -14.777094     3.3e-01
iter:  85  19:01:57  -14.777376     2.3e-02
iter:  86  19:01:58  -14.777487     4.0e-02
iter:  87  19:02:00  -14.777448     1.7e-01
iter:  88  19:02:01  -14.776924     1.3e+00
iter:  89  19:02:03  -14.777299     3.6e-02
iter:  90  19:02:04  -14.777235     3.7e-02
iter:  91  19:02:06  -14.777045     1.1e-01
iter:  92  19:02:07  -14.776712     4.5e-01
iter:  93  19:02:09  -14.776715     2.2e-02
iter:  94  19:02:10  -14.776681     1.2e-02
iter:  95  19:02:12  -14.776587     5.2e-02
iter:  96  19:02:14  -14.775907     1.5e+00
iter:  97  19:02:15  -14.776356     1.8e-01
iter:  98  19:02:17  -14.776354     3.2e-02
iter:  99  19:02:18  -14.776152     2.4e-01
iter: 100  19:02:20  -14.775817     5.9e-01
iter: 101  19:02:21  -14.774818     2.0e+00
iter: 102  19:02:23  -14.775422     2.8e-02
iter: 103  19:02:24  -14.775365     1.2e-01
iter: 104  19:02:26  -14.775046     2.5e-01
iter: 105  19:02:27  -14.773369     3.6e+00
iter: 106  19:02:29  -14.774600     2.7e-01
iter: 107  19:02:31  -14.774583     3.2e-02
iter: 108  19:02:32  -14.774110     4.3e-01
iter: 109  19:02:34  -14.773532     7.6e-01
iter: 110  19:02:35  -14.771261     4.4e+00
iter: 111  19:02:37  -14.772774     4.7e-02
iter: 112  19:02:38  -14.772805     3.3e-02
iter: 113  19:02:40  -14.772451     2.9e-01
iter: 114  19:02:41  -14.772005     3.2e-01
iter: 115  19:02:43  -14.768358     7.2e+00
iter: 116  19:02:45  -14.770601     3.2e-01
iter: 117  19:02:46  -14.770477     8.9e-02
iter: 118  19:02:48  -14.769270     7.6e-01
iter: 119  19:02:49  -14.768003     1.2e+00
iter: 120  19:02:51  -14.763472     6.5e+00
iter: 121  19:02:52  -14.766138     5.8e-02
iter: 122  19:02:54  -14.766226     1.4e-01
iter: 123  19:02:55  -14.765004     8.7e-01
iter: 124  19:02:57  -14.762192     2.8e+00
iter: 125  19:02:59  -14.754480     1.1e+01
iter: 126  19:03:00  -14.758673     3.1e-01
iter: 127  19:03:02  -14.758320     1.1e+00
iter: 128  19:03:03  -14.752390     7.5e+00
iter: 129  19:03:05  -14.739306     3.6e+01
iter: 130  19:03:06  -14.751679     1.8e+00
iter: 131  19:03:08  -14.752784     2.9e-01
iter: 132  19:03:09  -14.751602     1.9e+00
iter: 133  19:03:11  -14.748244     5.5e+00
iter: 134  19:03:12  -14.721421     6.3e+01
iter: 135  19:03:14  -14.742404     3.0e+00
iter: 136  19:03:16  -14.742340     2.1e+00
iter: 137  19:03:17  -14.736744     6.0e+00
iter: 138  19:03:19  -14.719217     4.1e+01
iter: 139  19:03:20  -14.728724     2.0e-01
iter: 140  19:03:22  -14.729347     1.6e+00
iter: 141  19:03:23  -14.721607     1.7e+01
iter: 142  19:03:25  -14.723527     9.8e-01
iter: 143  19:03:26  -14.718202     4.3e+00
iter: 144  19:03:28  -14.699228     3.7e+01
iter: 145  19:03:29  -14.712751     7.6e-01
iter: 146  19:03:31  -14.713393     1.5e+00
iter: 147  19:03:32  -14.711866     2.8e+00
iter: 148  19:03:34  -14.695922     3.7e+01
iter: 149  19:03:36  -14.707933     1.4e+00
iter: 150  19:03:37  -14.707783     5.7e-02
iter: 151  19:03:39  -14.704874     1.2e+00
iter: 152  19:03:40  -14.701317     2.6e+00
iter: 153  19:03:42  -14.634725     1.8e+02
iter: 154  19:03:43  -14.694651     2.2e+00
iter: 155  19:03:45  -14.696421     4.9e-02
iter: 156  19:03:46  -14.695811     1.0e+00
iter: 157  19:03:48  -14.693482     1.8e+00
iter: 158  19:03:49  -14.671502     6.3e+01
iter: 159  19:03:51  -14.689671     4.2e+00
iter: 160  19:03:53  -14.690400     1.9e-01
iter: 161  19:03:54  -14.688156     2.7e+00
iter: 162  19:03:56  -14.687192     2.9e+00
iter: 163  19:03:57  -14.679214     2.2e+01
iter: 164  19:03:59  -14.687256     1.4e-01
iter: 165  19:04:00  -14.687315     2.1e-02
iter: 166  19:04:02  -14.686975     1.4e-01
iter: 167  19:04:03  -14.685120     4.7e+00
iter: 168  19:04:05  -14.686343     4.9e-01
iter: 169  19:04:06  -14.686260     6.3e-02
iter: 170  19:04:08  -14.685991     1.8e-01
iter: 171  19:04:09  -14.685373     1.1e+00
iter: 172  19:04:11  -14.685591     1.0e-01
iter: 173  19:04:13  -14.685575     2.4e-02
iter: 174  19:04:14  -14.685470     8.0e-02
iter: 175  19:04:16  -14.684523     2.2e+00
iter: 176  19:04:17  -14.684996     1.9e-01
iter: 177  19:04:19  -14.684948     2.0e-02
iter: 178  19:04:20  -14.684786     1.2e-01
iter: 179  19:04:22  -14.684476     6.5e-01
iter: 180  19:04:23  -14.684542     2.3e-01
iter: 181  19:04:25  -14.684559     4.4e-02
iter: 182  19:04:26  -14.684512     7.9e-02
iter: 183  19:04:28  -14.684420     1.7e-01
iter: 184  19:04:30  -14.684146     7.3e-01
iter: 185  19:04:31  -14.684308     1.2e-01
iter: 186  19:04:33  -14.684310     2.3e-02
iter: 187  19:04:34  -14.684197     1.3e-01
iter: 188  19:04:36  -14.683777     1.2e+00
iter: 189  19:04:37  -14.684154     9.2e-02
iter: 190  19:04:39  -14.684188     7.6e-03
iter: 191  19:04:40  -14.684182     3.2e-02
iter: 192  19:04:42  -14.684135     2.2e-01
iter: 193  19:04:43  -14.684213     2.8e-02
iter: 194  19:04:45  -14.684224     5.3e-03
iter: 195  19:04:47  -14.684210     2.6e-02
iter: 196  19:04:48  -14.683965     6.3e-01
iter: 197  19:04:50  -14.684143     6.7e-02
iter: 198  19:04:51  -14.684140     9.0e-03
iter: 199  19:04:53  -14.684115     2.4e-02
iter: 200  19:04:55  -14.684087     6.4e-02
iter: 201  19:04:56  -14.684000     2.6e-01
iter: 202  19:04:58  -14.684100     6.4e-03
iter: 203  19:04:59  -14.684110     2.7e-03
iter: 204  19:05:01  -14.684125     2.2e-02
iter: 205  19:05:02  -14.683799     1.0e+00
iter: 206  19:05:04  -14.684102     7.1e-02
iter: 207  19:05:05  -14.684112     3.6e-03
iter: 208  19:05:07  -14.684054     9.6e-02
iter: 209  19:05:09  -14.684005     1.4e-01
iter: 210  19:05:10  -14.683937     1.4e-01
iter: 211  19:05:12  -14.683807     3.0e-01
iter: 212  19:05:13  -14.683950     2.6e-03
iter: 213  19:05:15  -14.683960     3.2e-03
iter: 214  19:05:16  -14.683963     2.5e-02
iter: 215  19:05:18  -14.683819     4.2e-01
iter: 216  19:05:19  -14.683958     6.4e-03
iter: 217  19:05:21  -14.683956     3.5e-04

Unoccupied orbitals converged after 217 iterations

Converged after 98 iterations.

Dipole moment: (0.000011, -0.001447, -0.137296) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.456304)
   1 H  ( 0.000000,  0.000000,  0.009193)
   2 H  ( 0.000000,  0.000000,  0.008528)
   3 H  ( 0.000000,  0.000000,  0.008584)

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

Kinetic:         +9.256978
Potential:       -9.667439
External:        +0.000000
XC:             -11.112973
Entropy (-ST):   +0.000000
Local:           +0.244352
SIC:             +2.021167
--------------------------
Free energy:     -9.257916
Extrapolated:    -9.257916

Spin contamination: 1.008000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -35.43226    1.00000    -35.98320    1.00000
    1    -24.74071    1.00000    -24.86997    1.00000
    2    -24.72337    1.00000    -24.70563    1.00000
    3     -2.38239    1.00000    -21.63291    1.00000
    4    -11.54880    0.00000     -3.34800    0.00000
    5     -3.51116    0.00000     -1.45412    0.00000
    6     -1.74909    0.00000     -1.44077    0.00000
    7     -1.74732    0.00000     -0.29150    0.00000
    8     -0.90201    0.00000      0.04998    0.00000
    9     -0.80896    0.00000      0.05193    0.00000
   10     -0.80813    0.00000      0.43248    0.00000
   11     -0.46649    0.00000      0.62064    0.00000
   12     -0.46355    0.00000      0.62432    0.00000
   13     -0.30320    0.00000      0.71759    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    -28.33316    1.00000    3    -27.81001    1.00000
    0    -28.27990    1.00000    2    -27.80242    1.00000
    2    -28.27987    1.00000    1    -27.80154    1.00000
    4    -11.40998    0.00000    0    -23.77775    1.00000
    5     -3.42808    0.00000    4     -3.27397    0.00000
    1     -2.38580    1.00000    6     -1.33215    0.00000
    7     -1.74012    0.00000    5     -1.19448    0.00000
    6     -1.73871    0.00000    7     -0.23272    0.00000
   10     -1.03517    0.00000    8      0.01612    0.00000
    9     -0.81640    0.00000    9      0.10812    0.00000
    8     -0.81561    0.00000   10      0.36177    0.00000
   11     -0.47338    0.00000   13      0.41431    0.00000
   12     -0.47082    0.00000   12      0.54606    0.00000
   13     -0.38044    0.00000   11      0.54951    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.836495 -11.052761  -0.216266    1.000  1.000
band:   1    1.721700  -2.100338  -0.378638    1.000  1.000
band:   2   10.844347 -11.064614  -0.220267    1.000  1.000
band:   3   10.861978 -11.082014  -0.220036    1.000  1.000
---------------------------------------------------------
Total       34.264520 -35.299727  -1.035208


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.819649 -10.157307  -0.337658    1.000  1.000
band:   1   10.163712 -10.386851  -0.223139    1.000  1.000
band:   2   10.163890 -10.387018  -0.223129    1.000  1.000
band:   3   10.222837 -10.424871  -0.202035    1.000  1.000
---------------------------------------------------------
Total       40.370087 -41.356047  -0.985960


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.457     0.457   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.040     0.005   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:                                0.147     0.147   0.0% |
 Hartree integrate/restrict:                 0.221     0.221   0.0% |
 Poisson:                                    0.726     0.077   0.0% |
  Communicate from 1D:                       0.087     0.087   0.0% |
  Communicate from 2D:                       0.121     0.121   0.0% |
  Communicate to 1D:                         0.116     0.116   0.0% |
  Communicate to 2D:                         0.116     0.116   0.0% |
  FFT 1D:                                    0.078     0.078   0.0% |
  FFT 2D:                                    0.130     0.130   0.0% |
 XC 3D grid:                                 2.912     2.912   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               17249.382     3.414   0.0% |
 Apply hamiltonian:                          0.166     0.166   0.0% |
 Direct Minimisation step:               17238.886    80.849   0.5% |
  Get Search Direction:                    614.950   614.950   3.5% ||
  Gradient unoccupied orbitals:             77.382    34.528   0.2% |
   Apply hamiltonian:                       25.335    25.335   0.1% |
   Orthonormalize:                          17.518     0.056   0.0% |
    calc_s_matrix:                           3.452     3.452   0.0% |
    inverse-cholesky:                        0.995     0.995   0.0% |
    projections:                             0.031     0.031   0.0% |
    rotate_psi_s:                           12.984    12.984   0.1% |
  Inner loop:                            16453.271   274.400   1.6% ||
   Density:                                  0.781     0.000   0.0% |
    Atomic density matrices:                 0.101     0.101   0.0% |
    Mix:                                     0.569     0.569   0.0% |
    Multipole moments:                       0.028     0.028   0.0% |
    Pseudo density:                          0.083     0.083   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 12001.408    90.985   0.5% |
    KS e/g grid calculations:             1186.310    40.823   0.2% |
     Apply hamiltonian:                   1145.487  1145.487   6.6% |--|
    SIC e/g grid calculations:           10608.303    63.851   0.4% |
     Get Pseudo Potential:                9405.781  9405.781  54.0% |---------------------|
     PAW:                                 1138.670  1138.670   6.5% |--|
    Unitary gradients:                     115.811   115.811   0.7% |
   Hamiltonian:                              8.615     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:                             0.324     0.324   0.0% |
    Hartree integrate/restrict:              0.296     0.296   0.0% |
    New Kinetic Energy:                      0.971     0.971   0.0% |
    Poisson:                                 1.250     0.087   0.0% |
     Communicate from 1D:                    0.189     0.189   0.0% |
     Communicate from 2D:                    0.212     0.212   0.0% |
     Communicate to 1D:                      0.172     0.172   0.0% |
     Communicate to 2D:                      0.210     0.210   0.0% |
     FFT 1D:                                 0.114     0.114   0.0% |
     FFT 2D:                                 0.266     0.266   0.0% |
    XC 3D grid:                              5.754     5.754   0.0% |
    vbar:                                    0.013     0.013   0.0% |
   Unitary matrix:                           0.921     0.921   0.0% |
   Update Kohn-Sham energy:               4167.146     0.111   0.0% |
    Density:                               341.749     0.046   0.0% |
     Atomic density matrices:               61.427    61.427   0.4% |
     Mix:                                  229.517   229.517   1.3% ||
     Multipole moments:                     10.983    10.983   0.1% |
     Pseudo density:                        39.776    39.727   0.2% |
      Symmetrize density:                    0.049     0.049   0.0% |
    Hamiltonian:                          3825.287     3.990   0.0% |
     Atomic:                                 0.443     0.437   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.501     0.501   0.0% |
     Communicate:                          127.968   127.968   0.7% |
     Hartree integrate/restrict:           133.644   133.644   0.8% |
     New Kinetic Energy:                   349.280   349.280   2.0% ||
     Poisson:                              576.097    35.825   0.2% |
      Communicate from 1D:                  91.593    91.593   0.5% |
      Communicate from 2D:                  89.957    89.957   0.5% |
      Communicate to 1D:                    90.315    90.315   0.5% |
      Communicate to 2D:                    98.485    98.485   0.6% |
      FFT 1D:                               52.910    52.910   0.3% |
      FFT 2D:                              117.013   117.013   0.7% |
     XC 3D grid:                          2621.756  2621.756  15.1% |-----|
     vbar:                                  11.608    11.608   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           12.434     0.033   0.0% |
   calc_s_matrix:                            2.124     2.124   0.0% |
   inverse-cholesky:                         3.726     3.726   0.0% |
   projections:                              0.016     0.016   0.0% |
   rotate_psi_s:                             6.536     6.536   0.0% |
 Inner loop:                                 5.139     0.714   0.0% |
  Energy and gradients:                      3.140     0.046   0.0% |
   KS e/g grid calculations:                 0.184     0.019   0.0% |
    Apply hamiltonian:                       0.165     0.165   0.0% |
   SIC e/g grid calculations:                2.877     0.059   0.0% |
    Get Pseudo Potential:                    2.351     2.351   0.0% |
    PAW:                                     0.467     0.467   0.0% |
   Unitary gradients:                        0.033     0.033   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.284     0.000   0.0% |
   Density:                                  0.093     0.000   0.0% |
    Atomic density matrices:                 0.019     0.019   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.191     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:                             0.033     0.033   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.050     0.050   0.0% |
    Poisson:                                 0.202     0.011   0.0% |
     Communicate from 1D:                    0.034     0.034   0.0% |
     Communicate from 2D:                    0.025     0.025   0.0% |
     Communicate to 1D:                      0.028     0.028   0.0% |
     Communicate to 2D:                      0.042     0.042   0.0% |
     FFT 1D:                                 0.021     0.021   0.0% |
     FFT 2D:                                 0.040     0.040   0.0% |
    XC 3D grid:                              0.856     0.856   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.320     0.000   0.0% |
  Orthonormalize:                            0.320     0.000   0.0% |
   calc_s_matrix:                            0.075     0.075   0.0% |
   inverse-cholesky:                         0.122     0.122   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.122     0.122   0.0% |
 SIC e/g grid calculations:                  1.457     0.055   0.0% |
  Get Pseudo Potential:                      1.170     1.170   0.0% |
  PAW:                                       0.232     0.232   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     158.982   158.982   0.9% |
-------------------------------------------------------------------
Total:                                             17412.862 100.0%

Memory usage: 2.47 GiB
Date: Fri Aug 25 19:05:33 2023
