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

User:   aes38@compute-37
Date:   Sat Aug 26 12:52:30 2023
Arch:   x86_64
Pid:    1508350
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/fifthext/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: {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: 335.44 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 407.22 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .----------------------------------------------------.  
             /|                                                    |  
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 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:10:27    -8.480540  +1.83  -4.87c   +0.0000
iter:   2 13:14:24    -9.431319  +0.97  -3.31    +0.0000
iter:   3 13:17:40    -9.589915  +0.51  -4.09c   +0.0000
iter:   4 13:21:01    -9.607022  +1.00  -4.54c   +0.0000
iter:   5 13:24:41    -9.593598  +1.14  -3.87    +0.0000
iter:   6 13:27:30    -9.635175  +0.13  -4.93c   -0.0000
iter:   7 13:30:13    -9.640972  -0.13  -3.85    -0.0000
iter:   8 13:31:58    -9.640891  +0.17  -4.48c   -0.0000
iter:   9 13:34:49    -9.640264c +0.38  -4.36c   -0.0000
iter:  10 13:38:00    -9.590457  +1.28  -3.34    -0.0000
iter:  11 13:40:02    -9.649384  -0.33  -4.57c   -0.0000
iter:  12 13:42:03    -9.656196  -0.42  -5.87c   -0.0000
iter:  13 13:43:17    -9.602924  +1.16  -3.42    -0.0000
iter:  14 13:48:55    -9.069384  +1.28  -15.19c   +0.0000
iter:  15 13:50:14    -9.564311  +0.85  -15.09c   -0.0000
iter:  16 13:52:21    -9.041775  +1.40  -15.25c   -0.0000
iter:  17 14:03:45    -9.544592  +0.45  -4.77c   +0.0000
iter:  18 14:11:40    -9.620331  +0.14  -1.68    +0.0000
iter:  19 14:28:21    -9.620016  -0.15  -2.30    +0.0000
iter:  20 14:32:00    -9.627891  -0.51  -4.50c   -0.0000
iter:  21 14:35:30    -9.635917  -0.74  -5.07c   -0.0000
iter:  22 14:38:09    -9.639054  -0.08  -3.73    -0.0000
iter:  23 14:40:19    -7.522111  +1.12  -15.13c   -0.0000
iter:  24 14:42:05    -9.555291  +0.97  -15.39c   -0.0000
iter:  25 14:44:06    -8.061204  +1.54  -15.22c   +0.0000
iter:  26 14:45:36    -8.930525  +1.67  -15.45c   -0.0000
iter:  27 14:47:03    -9.546763  +0.75  -15.05c   -0.0000
iter:  28 14:49:08    -8.643134  +1.13  -15.49c   +0.0000
iter:  29 14:50:36   -10.761859  +1.31  -15.58c   +0.0000
iter:  30 14:55:47    -9.660543  -0.62  -3.62    +0.0000
iter:  31 14:57:41    -9.671274  -0.56  -3.90    +0.0000
iter:  32 14:59:41    -9.665223  +0.15  -4.58c   +0.0000
iter:  33 15:01:34    -9.674914  -0.81  -4.97c   +0.0000
iter:  34 15:03:13    -9.676224  -1.17  -4.29c   +0.0000
iter:  35 15:04:57    -9.675652c -0.66  -4.73c   +0.0000
iter:  36 15:06:53    -9.667299  +0.21  -4.76c   -0.0000
iter:  37 15:08:41    -9.677752  -1.36  -3.87    -0.0000
iter:  38 15:10:07    -9.678216  -1.55  -4.48c   -0.0000
iter:  39 15:11:25    -9.678392c -1.50  -3.93    -0.0000
iter:  40 15:12:43    -9.676036c -0.28  -3.72    -0.0000
iter:  41 15:14:14    -9.678635c -2.68  -5.20c   -0.0000
iter:  42 15:15:04    -9.678667c -2.72  -4.18c   -0.0000
iter:  43 15:16:28    -9.678659c -1.94  -3.26    -0.0000
iter:  44 15:18:15    -9.677968c -0.90  -4.06c   -0.0000
iter:  45 15:19:47    -9.678694c -2.44  -5.13c   -0.0000
iter:  46 15:20:38    -9.678724c -4.25  -4.66c   -0.0000
iter:  47 15:21:28    -9.678718c -2.80  -3.60    -0.0000
iter:  48 15:22:13    -9.678721c -2.80  -5.43c   -0.0000
iter:  49 15:22:46    -9.678687c -1.93  -5.03c   -0.0000
iter:  50 15:23:13    -9.678720c -2.39  -3.52    -0.0000
iter:  51 15:23:23    -9.678734c -4.02  -4.58c   -0.0000
iter:  52 15:23:34    -9.678735c -5.09  -5.16c   -0.0000
iter:  53 15:23:48    -9.678735c -3.72  -4.58c   -0.0000
iter:  54 15:23:59    -9.678735c -3.66  -4.77c   -0.0000
iter:  55 15:24:27    -9.678729c -3.03  -4.89c   -0.0000
iter:  56 15:24:52    -9.678735c -4.91  -4.39c   -0.0000
iter:  57 15:25:02    -9.678736c -5.80  -5.51c   -0.0000
iter:  58 15:25:12    -9.678736c -5.23  -5.13c   -0.0000
iter:  59 15:25:27    -9.678735c -4.35  -4.78c   -0.0000
iter:  60 15:25:42    -9.678736c -5.77  -4.95c   -0.0000
iter:  61 15:25:52    -9.678736c -6.04c -5.78c   -0.0000

Occupied states converged after 403 KS and 492 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:25:54  -12.141927     1.2e+02
iter:   2  15:25:56  -12.348640     5.3e+01
iter:   3  15:25:58  -12.313322     1.2e+02
iter:   4  15:26:00  -12.257857     1.1e+02
iter:   5  15:26:02  -12.394885     1.9e+01
iter:   6  15:26:04  -12.396576     5.2e+01
iter:   7  15:26:06  -12.434532     3.3e+01
iter:   8  15:26:08  -12.427890     1.8e+01
iter:   9  15:26:10  -12.442916     1.4e+01
iter:  10  15:26:12  -12.438154     2.7e+01
iter:  11  15:26:14  -12.463246     1.0e+01
iter:  12  15:26:16  -12.419306     4.5e+01
iter:  13  15:26:18  -12.449697     1.6e+01
iter:  14  15:26:20  -12.466148     3.6e+00
iter:  15  15:26:22  -12.457866     1.3e+01
iter:  16  15:26:24  -12.436677     3.8e+01
iter:  17  15:26:26  -12.458854     8.0e+00
iter:  18  15:26:28  -12.468297     4.4e+00
iter:  19  15:26:30  -12.465606     8.8e+00
iter:  20  15:26:32  -12.455506     5.0e+01
iter:  21  15:26:34  -12.470182     5.2e+00
iter:  22  15:26:36  -12.473676     2.4e+00
iter:  23  15:26:37  -12.472645     3.5e+00
iter:  24  15:26:39  -12.468347     6.8e+00
iter:  25  15:26:41  -12.451953     3.5e+01
iter:  26  15:26:43  -12.466728     2.9e+00
iter:  27  15:26:45  -12.469016     1.1e+00
iter:  28  15:26:47  -12.469466     1.7e+00
iter:  29  15:26:49  -12.468352     1.1e+00
iter:  30  15:26:51  -12.458016     2.5e+01
iter:  31  15:26:53  -12.466272     6.2e-01
iter:  32  15:26:55  -12.466638     3.1e-01
iter:  33  15:26:57  -12.465908     6.0e-01
iter:  34  15:26:59  -12.465259     1.9e+00
iter:  35  15:27:01  -12.464130     3.0e+00
iter:  36  15:27:03  -12.465838     4.6e-01
iter:  37  15:27:05  -12.466463     1.3e-01
iter:  38  15:27:07  -12.467032     2.8e-01
iter:  39  15:27:09  -12.466691     2.7e+00
iter:  40  15:27:11  -12.467665     4.7e-01
iter:  41  15:27:13  -12.467861     1.0e-01
iter:  42  15:27:15  -12.467403     5.3e-01
iter:  43  15:27:17  -12.466544     1.6e+00
iter:  44  15:27:19  -12.466935     3.6e-01
iter:  45  15:27:21  -12.467156     1.2e-01
iter:  46  15:27:23  -12.467235     2.5e-01
iter:  47  15:27:25  -12.467607     2.1e+00
iter:  48  15:27:27  -12.468974     8.0e-01
iter:  49  15:27:29  -12.469696     1.8e-01
iter:  50  15:27:31  -12.470320     3.2e-01
iter:  51  15:27:33  -12.470753     2.8e-01
iter:  52  15:27:35  -12.469241     3.1e+00
iter:  53  15:27:37  -12.470273     4.1e-01
iter:  54  15:27:39  -12.470166     2.8e-01
iter:  55  15:27:41  -12.469218     6.5e-01
iter:  56  15:27:43  -12.467558     4.1e+00
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iter:  58  15:27:47  -12.469658     7.0e-01
iter:  59  15:27:49  -12.472307     1.5e+00
iter:  60  15:27:51  -12.475125     1.3e+00
iter:  61  15:27:52  -12.472592     1.3e+01
iter:  62  15:27:54  -12.477302     1.2e+00
iter:  63  15:27:56  -12.477261     6.9e-01
iter:  64  15:27:58  -12.476123     9.1e-01
iter:  65  15:28:00  -12.468384     1.9e+01
iter:  66  15:28:02  -12.475698     7.6e-01
iter:  67  15:28:04  -12.477102     1.4e-01
iter:  68  15:28:06  -12.478149     6.1e-01
iter:  69  15:28:08  -12.480765     4.9e-01
iter:  70  15:28:10  -12.481958     8.8e+00
iter:  71  15:28:12  -12.484849     4.3e-01
iter:  72  15:28:14  -12.484908     1.0e-01
iter:  73  15:28:16  -12.484871     4.2e-01
iter:  74  15:28:18  -12.484760     4.7e-01
iter:  75  15:28:20  -12.485123     2.7e+00
iter:  76  15:28:22  -12.486432     1.3e-01
iter:  77  15:28:24  -12.487171     1.1e-01
iter:  78  15:28:26  -12.488517     9.6e-01
iter:  79  15:28:28  -12.489745     4.5e-01
iter:  80  15:28:30  -12.490236     2.0e-01
iter:  81  15:28:32  -12.489622     1.1e+00
iter:  82  15:28:34  -12.489615     6.2e-01
iter:  83  15:28:36  -12.490238     1.6e-01
iter:  84  15:28:38  -12.490667     1.3e-01
iter:  85  15:28:40  -12.490637     3.7e-01
iter:  86  15:28:42  -12.490615     9.5e-01
iter:  87  15:28:44  -12.491661     2.9e-01
iter:  88  15:28:46  -12.492444     7.2e-02
iter:  89  15:28:48  -12.492461     2.4e-01
iter:  90  15:28:50  -12.492041     3.8e-01
iter:  91  15:28:52  -12.492393     3.3e-01
iter:  92  15:28:54  -12.493123     1.1e+00
iter:  93  15:28:55  -12.493732     1.7e-01
iter:  94  15:28:57  -12.493954     1.5e-01
iter:  95  15:28:59  -12.493932     6.8e-01
iter:  96  15:29:01  -12.494201     1.7e-01
iter:  97  15:29:03  -12.494373     9.0e-02
iter:  98  15:29:05  -12.492951     9.3e-01
iter:  99  15:29:07  -12.492307     5.7e-01
iter: 100  15:29:09  -12.493218     2.6e-01
iter: 101  15:29:11  -12.494374     2.1e-01
iter: 102  15:29:13  -12.493956     2.0e+00
iter: 103  15:29:15  -12.494696     1.6e-01
iter: 104  15:29:17  -12.494912     4.2e-02
iter: 105  15:29:19  -12.495271     1.4e-01
iter: 106  15:29:21  -12.495646     1.3e-01
iter: 107  15:29:23  -12.496169     1.3e+00
iter: 108  15:29:25  -12.496802     4.5e-02
iter: 109  15:29:27  -12.496809     1.2e-02
iter: 110  15:29:29  -12.496779     9.0e-02
iter: 111  15:29:31  -12.496960     2.8e-01
iter: 112  15:29:33  -12.497535     3.2e-01
iter: 113  15:29:35  -12.497757     1.7e-02
iter: 114  15:29:37  -12.497816     2.9e-02
iter: 115  15:29:39  -12.497957     7.0e-02
iter: 116  15:29:41  -12.498199     8.2e-01
iter: 117  15:29:43  -12.498406     5.2e-02
iter: 118  15:29:45  -12.498485     1.9e-02
iter: 119  15:29:47  -12.498635     2.0e-02
iter: 120  15:29:49  -12.498677     3.3e-02
iter: 121  15:29:51  -12.498274     1.9e+00
iter: 122  15:29:53  -12.498851     3.0e-02
iter: 123  15:29:55  -12.498891     9.0e-03
iter: 124  15:29:57  -12.499035     1.7e-02
iter: 125  15:29:59  -12.499183     2.9e-02
iter: 126  15:30:01  -12.499370     1.4e-02
iter: 127  15:30:02  -12.499536     8.3e-03
iter: 128  15:30:04  -12.499708     1.1e-01
iter: 129  15:30:06  -12.499765     1.2e-02
iter: 130  15:30:08  -12.499720     8.5e-03
iter: 131  15:30:10  -12.499624     1.8e-02
iter: 132  15:30:12  -12.499513     2.0e-01
iter: 133  15:30:14  -12.499612     1.4e-02
iter: 134  15:30:16  -12.499646     3.8e-03
iter: 135  15:30:18  -12.499677     1.6e-02
iter: 136  15:30:20  -12.499764     1.8e-02
iter: 137  15:30:22  -12.499919     1.8e-01
iter: 138  15:30:24  -12.499993     9.7e-03
iter: 139  15:30:26  -12.500009     7.2e-03
iter: 140  15:30:28  -12.500072     1.3e-02
iter: 141  15:30:30  -12.500090     3.6e-02
iter: 142  15:30:32  -12.500120     1.3e-02
iter: 143  15:30:34  -12.500146     8.2e-03
iter: 144  15:30:36  -12.500208     1.4e-02
iter: 145  15:30:38  -12.500293     3.8e-02
iter: 146  15:30:40  -12.500335     1.4e-02
iter: 147  15:30:42  -12.500408     6.7e-03
iter: 148  15:30:44  -12.500456     1.1e-02
iter: 149  15:30:46  -12.500542     3.5e-02
iter: 150  15:30:48  -12.500550     3.3e-02
iter: 151  15:30:50  -12.500549     1.3e-02
iter: 152  15:30:52  -12.500528     9.0e-03
iter: 153  15:30:54  -12.500556     6.3e-02
iter: 154  15:30:56  -12.500598     2.3e-02
iter: 155  15:30:58  -12.500637     4.4e-03
iter: 156  15:31:00  -12.500670     9.6e-03
iter: 157  15:31:02  -12.500718     3.3e-02
iter: 158  15:31:04  -12.500736     4.5e-02
iter: 159  15:31:06  -12.500740     4.8e-03
iter: 160  15:31:08  -12.500713     9.0e-03
iter: 161  15:31:10  -12.500665     1.8e-02
iter: 162  15:31:12  -12.500563     1.6e-01
iter: 163  15:31:14  -12.500602     1.3e-02
iter: 164  15:31:16  -12.500640     1.2e-02
iter: 165  15:31:18  -12.500701     4.1e-02
iter: 166  15:31:20  -12.500769     1.8e-01
iter: 167  15:31:22  -12.500896     5.5e-02
iter: 168  15:31:24  -12.500946     2.3e-02
iter: 169  15:31:26  -12.500932     3.0e-02
iter: 170  15:31:28  -12.500773     8.4e-02
iter: 171  15:31:30  -12.500324     2.8e-01
iter: 172  15:31:32  -12.500502     3.3e-02
iter: 173  15:31:34  -12.500547     1.1e-02
iter: 174  15:31:35  -12.500562     2.6e-02
iter: 175  15:31:37  -12.500467     4.8e-01
iter: 176  15:31:39  -12.500654     5.4e-02
iter: 177  15:31:41  -12.500709     3.6e-02
iter: 178  15:31:43  -12.499932     4.9e-01
iter: 179  15:31:45  -12.499494     1.9e-01
iter: 180  15:31:47  -12.499859     2.4e-02
iter: 181  15:31:49  -12.499722     1.7e-02
iter: 182  15:31:51  -12.499409     3.6e-02
iter: 183  15:31:53  -12.498427     3.8e-01
iter: 184  15:31:55  -12.498582     2.8e-02
iter: 185  15:31:57  -12.498592     7.2e-03
iter: 186  15:31:59  -12.498450     2.9e-02
iter: 187  15:32:01  -12.498285     2.1e-02
iter: 188  15:32:03  -12.497273     7.2e-01
iter: 189  15:32:05  -12.497758     1.1e-02
iter: 190  15:32:07  -12.497799     5.2e-03
iter: 191  15:32:09  -12.497417     1.6e-02
iter: 192  15:32:11  -12.496787     8.8e-02
iter: 193  15:32:13  -12.495659     3.7e-02
iter: 194  15:32:15  -12.495491     1.4e-02
iter: 195  15:32:17  -12.495218     2.2e-02
iter: 196  15:32:19  -12.495244     2.1e-01
iter: 197  15:32:21  -12.495358     1.5e-02
iter: 198  15:32:23  -12.495414     3.3e-03
iter: 199  15:32:25  -12.495434     1.8e-02
iter: 200  15:32:27  -12.495365     3.6e-02
iter: 201  15:32:29  -12.495079     1.0e-01
iter: 202  15:32:31  -12.495078     7.8e-03
iter: 203  15:32:33  -12.495045     1.2e-02
iter: 204  15:32:35  -12.494968     2.4e-02
iter: 205  15:32:37  -12.494964     1.7e-01
iter: 206  15:32:39  -12.495116     2.1e-02
iter: 207  15:32:41  -12.495203     1.6e-02
iter: 208  15:32:43  -12.495324     1.1e-02
iter: 209  15:32:45  -12.495215     9.6e-02
iter: 210  15:32:47  -12.495007     3.9e-02
iter: 211  15:32:49  -12.494986     1.6e-02
iter: 212  15:32:51  -12.494973     1.5e-02
iter: 213  15:32:53  -12.494833     2.3e-02
iter: 214  15:32:55  -12.494623     4.9e-01
iter: 215  15:32:57  -12.494793     3.3e-02
iter: 216  15:32:59  -12.494827     5.3e-03
iter: 217  15:33:01  -12.494860     4.0e-02
iter: 218  15:33:03  -12.494838     5.1e-02
iter: 219  15:33:05  -12.494425     7.1e-01
iter: 220  15:33:06  -12.494579     2.6e-02
iter: 221  15:33:08  -12.494525     6.2e-03
iter: 222  15:33:10  -12.494332     2.5e-02
iter: 223  15:33:12  -12.494198     1.4e-01
iter: 224  15:33:14  -12.494224     1.3e-02
iter: 225  15:33:16  -12.494292     5.9e-03
iter: 226  15:33:18  -12.494335     3.4e-02
iter: 227  15:33:20  -12.494347     1.5e-01
iter: 228  15:33:22  -12.494357     2.2e-02
iter: 229  15:33:24  -12.494312     8.7e-03
iter: 230  15:33:26  -12.494239     9.5e-03
iter: 231  15:33:28  -12.494087     1.5e-01
iter: 232  15:33:30  -12.494131     7.3e-03
iter: 233  15:33:32  -12.494141     4.3e-03
iter: 234  15:33:34  -12.494155     1.8e-02
iter: 235  15:33:36  -12.494204     3.2e-02
iter: 236  15:33:38  -12.494114     5.7e-01
iter: 237  15:33:40  -12.494297     4.9e-03
iter: 238  15:33:42  -12.494283     2.7e-02
iter: 239  15:33:44  -12.494225     1.3e-01
iter: 240  15:33:46  -12.494187     3.6e-02
iter: 241  15:33:48  -12.493620     1.4e+00
iter: 242  15:33:50  -12.494097     5.0e-03
iter: 243  15:33:52  -12.494102     2.6e-03
iter: 244  15:33:54  -12.494089     7.3e-02
iter: 245  15:33:56  -12.494125     2.5e-02
iter: 246  15:33:58  -12.494156     4.5e-02
iter: 247  15:34:00  -12.494177     3.0e-02
iter: 248  15:34:02  -12.494161     1.1e-02
iter: 249  15:34:04  -12.494017     1.6e-01
iter: 250  15:34:06  -12.494084     3.6e-03
iter: 251  15:34:08  -12.494065     1.3e-03
iter: 252  15:34:10  -12.494004     1.4e-02
iter: 253  15:34:12  -12.493844     3.3e-01
iter: 254  15:34:13  -12.493902     1.1e-02
iter: 255  15:34:16  -12.493902     8.7e-03
iter: 256  15:34:17  -12.493888     8.3e-02
iter: 257  15:34:19  -12.493892     7.3e-02
iter: 258  15:34:21  -12.493919     4.1e-03
iter: 259  15:34:23  -12.493915     1.2e-03
iter: 260  15:34:25  -12.493885     1.3e-02
iter: 261  15:34:27  -12.493697     3.8e-01
iter: 262  15:34:29  -12.493765     1.2e-02
iter: 263  15:34:31  -12.493718     1.0e-02
iter: 264  15:34:33  -12.493652     5.4e-02
iter: 265  15:34:35  -12.493550     1.1e-01
iter: 266  15:34:37  -12.493555     9.5e-03
iter: 267  15:34:39  -12.493555     2.8e-03
iter: 268  15:34:41  -12.493542     1.6e-02
iter: 269  15:34:43  -12.493431     3.0e-01
iter: 270  15:34:45  -12.493507     6.3e-03
iter: 271  15:34:47  -12.493488     5.6e-03
iter: 272  15:34:49  -12.493453     3.6e-02
iter: 273  15:34:51  -12.493385     3.7e-02
iter: 274  15:34:53  -12.493333     3.9e-02
iter: 275  15:34:55  -12.493327     1.7e-03
iter: 276  15:34:57  -12.493305     1.5e-03
iter: 277  15:34:59  -12.493261     1.9e-02
iter: 278  15:35:01  -12.493148     2.0e-01
iter: 279  15:35:03  -12.493236     9.9e-04
iter: 280  15:35:05  -12.493240     3.7e-04

Unoccupied orbitals converged after 280 iterations

Converged after 61 iterations.

Dipole moment: (-0.002756, -0.008494, 0.265667) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.435390)
   1 H  ( 0.000000,  0.000000,  0.008815)
   2 H  ( 0.000000,  0.000000,  0.008472)
   3 H  ( 0.000000,  0.000000,  0.008502)

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

Kinetic:        +10.538040
Potential:      -10.792424
External:        +0.000000
XC:             -11.590864
Entropy (-ST):   +0.000000
Local:           +0.245263
SIC:             +1.921250
--------------------------
Free energy:     -9.678736
Extrapolated:    -9.678736

Spin contamination: 0.995309 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.65100    1.00000    -35.12026    1.00000
    1    -23.95997    1.00000    -23.96930    1.00000
    2    -23.93641    1.00000    -23.81027    1.00000
    3     -2.74898    1.00000    -20.98538    1.00000
    4    -10.85291    0.00000     -2.73502    0.00000
    5     -3.22730    0.00000     -0.78934    0.00000
    6     -1.75806    0.00000     -0.78635    0.00000
    7     -0.92278    0.00000     -0.17047    0.00000
    8     -0.69081    0.00000      0.43162    0.00000
    9     -0.65320    0.00000      0.44279    0.00000
   10     -0.50475    0.00000      0.47280    0.00000
   11     -0.23718    0.00000      0.70577    0.00000
   12     -0.22620    0.00000      0.74233    0.00000
   13     -0.02499    0.00000      0.74523    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    -27.51980    1.00000    1    -26.93009    1.00000
    0    -27.45023    1.00000    0    -26.92639    1.00000
    2    -27.44151    1.00000    2    -26.92090    1.00000
    9     -9.84149    0.00000    3    -23.10781    1.00000
   10     -3.04597    0.00000    4     -2.65175    0.00000
    3     -2.88482    1.00000    6     -0.32227    0.00000
    5     -1.93191    0.00000   12     -0.14557    0.00000
   11     -0.84609    0.00000    5     -0.10451    0.00000
    8     -0.75899    0.00000    7      0.03910    0.00000
    6     -0.75192    0.00000   11      0.18421    0.00000
   12     -0.63625    0.00000   13      0.44156    0.00000
   13     -0.58736    0.00000   10      0.47802    0.00000
    4     -0.42996    0.00000    9      0.52394    0.00000
    7     -0.26824    0.00000    8      0.61661    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.868826 -11.093562  -0.224736    1.000  1.000
band:   1   10.909510 -11.133434  -0.223925    1.000  1.000
band:   2   10.902085 -11.121256  -0.219171    1.000  1.000
band:   3    1.948324  -2.219485  -0.271161    1.000  1.000
---------------------------------------------------------
Total       34.628745 -35.567738  -0.938993


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.139414 -10.362374  -0.222960    1.000  1.000
band:   1   10.140040 -10.362993  -0.222953    1.000  1.000
band:   2   10.193795 -10.396237  -0.202442    1.000  1.000
band:   3    9.809375 -10.143276  -0.333902    1.000  1.000
---------------------------------------------------------
Total       40.282624 -41.264880  -0.982257


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            1.731     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:                           0.062     0.062   0.0% |
 Hartree integrate/restrict:            0.106     0.106   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.282     0.019   0.0% |
  Communicate from 1D:                  0.050     0.050   0.0% |
  Communicate from 2D:                  0.043     0.043   0.0% |
  Communicate to 1D:                    0.040     0.040   0.0% |
  Communicate to 2D:                    0.053     0.053   0.0% |
  FFT 1D:                               0.025     0.025   0.0% |
  FFT 2D:                               0.053     0.053   0.0% |
 XC 3D grid:                            1.266     1.266   0.0% |
 vbar:                                  0.007     0.007   0.0% |
LCAO initialization:                    0.515     0.239   0.0% |
 LCAO eigensolver:                      0.109     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.104     0.104   0.0% |
  Orbital Layouts:                      0.003     0.003   0.0% |
  Potential matrix:                     0.002     0.002   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.051     0.051   0.0% |
 Set positions (LCAO WFS):              0.117     0.115   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                           9725.738     6.832   0.1% |
 Apply hamiltonian:                     0.287     0.287   0.0% |
 Direct Minimisation step:           9709.379    66.400   0.7% |
  Get Search Direction:               514.762   514.762   5.3% |-|
  Gradient unoccupied orbitals:       137.413    54.076   0.6% |
   Apply hamiltonian:                  53.714    53.714   0.5% |
   Orthonormalize:                     29.623     0.071   0.0% |
    calc_s_matrix:                      4.952     4.952   0.1% |
    inverse-cholesky:                   7.127     7.127   0.1% |
    projections:                        0.039     0.039   0.0% |
    rotate_psi_s:                      17.434    17.434   0.2% |
  Inner loop:                        8983.221   203.592   2.1% ||
   Density:                             3.670     0.001   0.0% |
    Atomic density matrices:            1.329     1.329   0.0% |
    Mix:                                1.827     1.827   0.0% |
    Multipole moments:                  0.060     0.060   0.0% |
    Pseudo density:                     0.453     0.453   0.0% |
     Symmetrize density:                0.001     0.001   0.0% |
   Energy and gradients:             5716.922    83.962   0.9% |
    KS e/g grid calculations:         498.792    28.658   0.3% |
     Apply hamiltonian:               470.134   470.134   4.8% |-|
    SIC e/g grid calculations:       5062.217    70.283   0.7% |
     Get Pseudo Potential:           4167.442  4167.442  42.7% |----------------|
     PAW:                             824.492   824.492   8.4% |--|
    Unitary gradients:                 71.950    71.950   0.7% |
   Hamiltonian:                        50.137     0.066   0.0% |
    Atomic:                             0.005     0.005   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.006     0.006   0.0% |
    Communicate:                        1.560     1.560   0.0% |
    Hartree integrate/restrict:         1.652     1.652   0.0% |
    New Kinetic Energy:                 2.396     2.396   0.0% |
    Poisson:                            7.741     0.311   0.0% |
     Communicate from 1D:               1.432     1.432   0.0% |
     Communicate from 2D:               1.474     1.474   0.0% |
     Communicate to 1D:                 1.026     1.026   0.0% |
     Communicate to 2D:                 1.564     1.564   0.0% |
     FFT 1D:                            0.601     0.601   0.0% |
     FFT 2D:                            1.332     1.332   0.0% |
    XC 3D grid:                        36.535    36.535   0.4% |
    vbar:                               0.175     0.175   0.0% |
   Unitary matrix:                      0.641     0.641   0.0% |
   Update Kohn-Sham energy:          3008.257     0.060   0.0% |
    Density:                          188.947     0.037   0.0% |
     Atomic density matrices:          50.000    50.000   0.5% |
     Mix:                             104.375   104.375   1.1% |
     Multipole moments:                 2.667     2.667   0.0% |
     Pseudo density:                   31.868    31.835   0.3% |
      Symmetrize density:               0.034     0.034   0.0% |
    Hamiltonian:                     2819.250     3.820   0.0% |
     Atomic:                            0.340     0.335   0.0% |
      XC Correction:                    0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:     0.382     0.382   0.0% |
     Communicate:                      90.436    90.436   0.9% |
     Hartree integrate/restrict:       93.920    93.920   1.0% |
     New Kinetic Energy:              136.573   136.573   1.4% ||
     Poisson:                         435.427    17.563   0.2% |
      Communicate from 1D:             81.126    81.126   0.8% |
      Communicate from 2D:             75.203    75.203   0.8% |
      Communicate to 1D:               59.599    59.599   0.6% |
      Communicate to 2D:               86.972    86.972   0.9% |
      FFT 1D:                          36.564    36.564   0.4% |
      FFT 2D:                          78.399    78.399   0.8% |
     XC 3D grid:                     2048.376  2048.376  21.0% |-------|
     vbar:                              9.976     9.976   0.1% |
   projections:                         0.002     0.002   0.0% |
  Orthonormalize:                       7.583     0.017   0.0% |
   calc_s_matrix:                       1.135     1.135   0.0% |
   inverse-cholesky:                    2.473     2.473   0.0% |
   projections:                         0.009     0.009   0.0% |
   rotate_psi_s:                        3.949     3.949   0.0% |
 Inner loop:                            6.969     0.753   0.0% |
  Energy and gradients:                 4.575     0.057   0.0% |
   KS e/g grid calculations:            0.266     0.018   0.0% |
    Apply hamiltonian:                  0.248     0.248   0.0% |
   SIC e/g grid calculations:           4.202     0.060   0.0% |
    Get Pseudo Potential:               3.453     3.453   0.0% |
    PAW:                                0.690     0.690   0.0% |
   Unitary gradients:                   0.050     0.050   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.639     0.000   0.0% |
   Density:                             0.127     0.000   0.0% |
    Atomic density matrices:            0.050     0.050   0.0% |
    Mix:                                0.062     0.062   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.016     0.016   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.512     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:                        0.052     0.052   0.0% |
    Hartree integrate/restrict:         0.054     0.054   0.0% |
    New Kinetic Energy:                 0.078     0.078   0.0% |
    Poisson:                            0.238     0.012   0.0% |
     Communicate from 1D:               0.031     0.031   0.0% |
     Communicate from 2D:               0.028     0.028   0.0% |
     Communicate to 1D:                 0.028     0.028   0.0% |
     Communicate to 2D:                 0.063     0.063   0.0% |
     FFT 1D:                            0.021     0.021   0.0% |
     FFT 2D:                            0.054     0.054   0.0% |
    XC 3D grid:                         1.081     1.081   0.0% |
    vbar:                               0.006     0.006   0.0% |
 Orthonormalize:                        0.202     0.000   0.0% |
  Orthonormalize:                       0.202     0.000   0.0% |
   calc_s_matrix:                       0.031     0.031   0.0% |
   inverse-cholesky:                    0.076     0.076   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.094     0.094   0.0% |
 SIC e/g grid calculations:             2.071     0.052   0.0% |
  Get Pseudo Potential:                 1.676     1.676   0.0% |
  PAW:                                  0.342     0.342   0.0% |
Set symmetry:                           0.001     0.001   0.0% |
Other:                                 39.363    39.363   0.4% |
--------------------------------------------------------------
Total:                                         9767.349 100.0%

Memory usage: 2.58 GiB
Date: Sat Aug 26 15:35:18 2023
