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

User:   aes38@compute-90
Date:   Thu Aug 17 17:37:14 2023
Arch:   x86_64
Pid:    410401
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/FDsic/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # 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: 132*144*148 grid
  Fine grid: 264*288*296 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 264*288*296 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: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 336.04 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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

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

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 425.78 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

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

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  17:38:30    0.000000     5.372067     5.372067      4.4e+00      2.3e+00
iter:   2  17:38:34    0.000000     4.288320     4.288320      4.2e+00      1.4e+00
iter:   3  17:38:39    0.000000     3.625907     3.625907      5.8e+00      5.2e-01
iter:   4  17:38:43    0.000000     3.578923     3.578923      1.1e+01      3.5e-01
iter:   5  17:38:47    0.000000     3.544618     3.544618      1.6e+01      4.9e-01
iter:   6  17:38:56    0.000000     3.484147     3.484147      5.7e+00      7.7e-01
iter:   7  17:39:05    0.000000     3.431417     3.431417      8.1e+00      8.9e-01
iter:   8  17:39:13    0.000000     3.318384     3.318384      2.7e+00      7.2e-01
iter:   9  17:39:22    0.000000     3.146283     3.146283      5.7e+00      4.8e-01
iter:  10  17:39:26    0.000000     3.008688     3.008688      4.6e+00      9.1e-01
iter:  11  17:39:31    0.000000     2.939350     2.939350      1.3e+00      3.6e-01
iter:  12  17:39:35    0.000000     2.916428     2.916428      3.0e+00      3.1e-01
iter:  13  17:39:39    0.000000     2.887018     2.887018      1.3e+01      2.3e-01
iter:  14  17:39:43    0.000000     2.870196     2.870196      4.8e-01      9.4e-02
iter:  15  17:39:47    0.000000     2.865759     2.865759      2.0e-01      6.9e-02
iter:  16  17:39:52    0.000000     2.862838     2.862838      3.4e-01      5.3e-02
iter:  17  17:39:56    0.000000     2.862319     2.862319      2.4e+00      1.5e-01
iter:  18  17:40:00    0.000000     2.861672     2.861672      8.1e-01      9.4e-02
iter:  19  17:40:05    0.000000     2.861163     2.861163      1.7e-01      3.0e-02
iter:  20  17:40:09    0.000000     2.861016     2.861016      4.6e-02      1.0e-02
iter:  21  17:40:13    0.000000     2.860950     2.860950      7.3e-02      1.4e-02
iter:  22  17:40:17    0.000000     2.860860     2.860860      5.2e-02      1.0e-02
iter:  23  17:40:26    0.000000     2.860844     2.860844      3.9e-02      5.0e-03
iter:  24  17:40:30    0.000000     2.860836     2.860836      2.3e-02      3.6e-03
iter:  25  17:40:34    0.000000     2.860824     2.860824      1.5e-02      3.1e-03
iter:  26  17:40:38    0.000000     2.860819     2.860819      1.3e-02      2.5e-03
iter:  27  17:40:47    0.000000     2.860815     2.860815      2.3e-02      4.8e-03
iter:  28  17:40:51    0.000000     2.860812     2.860812      7.0e-03      1.3e-03
iter:  29  17:40:56    0.000000     2.860811     2.860811      4.2e-03      7.9e-04
iter:  30  17:41:00    0.000000     2.860810     2.860810      3.7e-03      7.8e-04
iter:  31  17:41:08    0.000000     2.860810     2.860810      2.9e-03      6.3e-04
iter:  32  17:41:13    0.000000     2.860810     2.860810      1.7e-03      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:39
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 17:52:03   -21.739652  -0.13  -5.38c   -0.0000
iter:   2 17:57:39   -21.833297  -0.95  -4.42c   -0.0000
iter:   3 18:01:20   -21.838360  -0.65  -5.14c   -0.0000
iter:   4 18:06:15   -21.844554  -0.65  -4.71c   +0.0000
iter:   5 18:39:53   -22.464831  +1.30  -2.13    +0.0000
iter:   6 18:51:49   -19.815888  +1.06  -15.06c   +0.0000
iter:   7 19:54:07   -22.009544  +0.20  -1.98    +0.0000
iter:   8 19:57:54   -21.967221  +1.36  -2.54    -0.0000
iter:   9 20:06:25   -21.527254  +1.65  -14.74c   +0.0000
iter:  10 20:22:26   -22.097318  +0.69  -1.82    +0.0000
iter:  11 20:25:42   -20.823316  +1.85  -14.94c   -0.0000
iter:  12 20:32:15   -21.844361  +1.78  -15.24c   +0.0000
iter:  13 20:38:07   -21.714765  +1.25  -15.35c   +0.0000
iter:  14 20:40:58   -21.359547  +1.59  -15.19c   -0.0000
iter:  15 20:46:11   -21.136868  +1.67  -15.47c   -0.0000
iter:  16 20:48:15   -21.373828  +2.16  -15.31c   +0.0000
iter:  17 21:03:28   -21.791310  +0.02  -2.69    +0.0000
iter:  18 21:11:00   -21.824663  -0.66  -2.14    +0.0000
iter:  19 21:26:33   -21.825226  +0.27  -2.05    -0.0000
iter:  20 21:34:31   -21.823197c +0.31  -2.10    -0.0000
iter:  21 21:41:55   -21.843329  -0.63  -4.44c   +0.0000
iter:  22 21:49:26   -21.820174  +0.22  -1.98    +0.0000
iter:  23 22:05:08   -21.848088  -0.27  -3.23    -0.0000
iter:  24 22:08:46   -21.852185  -1.32  -3.43    +0.0000
iter:  25 22:12:23   -21.851426c -0.48  -4.52c   -0.0000
iter:  26 22:19:56   -21.844624  +0.28  -1.94    +0.0000
iter:  27 22:27:46   -21.849026  +0.21  -3.29    +0.0000
iter:  28 22:35:12   -21.855483  -0.52  -4.95c   -0.0000
iter:  29 22:38:53   -21.855821  -0.51  -5.04c   -0.0000
iter:  30 22:42:22   -21.857018c -0.62  -4.29c   -0.0000
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iter: 519 06:08:14   -21.860189c -4.20  -4.83c   -0.0000
iter: 520 06:08:25   -21.860189c -5.98  -5.28c   -0.0000
iter: 521 06:10:49   -21.860189c -5.30  -4.86c   -0.0000
iter: 522 06:10:59   -21.860189c -5.53  -6.30c   -0.0000
iter: 523 06:11:09   -21.860189c -6.64  -6.35c   -0.0000
iter: 524 06:11:19   -21.860189c -7.01  -6.43c   -0.0000
iter: 525 06:11:29   -21.860189c -6.23  -6.22c   -0.0000
iter: 526 06:11:40   -21.860189c -5.42  -5.79c   -0.0000
iter: 527 06:13:55   -21.860189c -4.46  -4.95c   -0.0000
iter: 528 06:16:16   -21.860189c -5.60  -4.09c   -0.0000
iter: 529 06:18:28   -21.860189c -5.85  -5.11c   -0.0000
iter: 530 06:18:38   -21.860189c -5.52  -5.82c   -0.0000
iter: 531 06:21:04   -21.860188c -3.67  -4.95c   -0.0000
iter: 532 06:23:08   -21.860189c -5.72  -4.96c   -0.0000
iter: 533 06:23:18   -21.860189c -5.54  -5.83c   -0.0000
iter: 534 06:23:28   -21.860189c -6.07  -5.54c   -0.0000
iter: 535 06:25:19   -21.860189c -5.03  -5.79c   -0.0000
iter: 536 06:26:40   -21.860189c -4.62  -5.86c   -0.0000
iter: 537 06:26:51   -21.860189c -5.15  -5.73c   -0.0000
iter: 538 06:28:16   -21.860189c -4.91  -4.72c   -0.0000
iter: 539 06:30:07   -21.860189c -6.16  -5.92c   -0.0000
iter: 540 06:30:17   -21.860189c -7.36  -6.41c   -0.0000
iter: 541 06:30:27   -21.860189c -5.99  -5.82c   -0.0000
iter: 542 06:30:38   -21.860189c -5.71  -6.02c   -0.0000
iter: 543 06:32:36   -21.860189c -4.85  -5.52c   -0.0000
iter: 544 06:34:35   -21.860189c -4.81  -6.15c   -0.0000
iter: 545 06:34:45   -21.860188c -3.85  -5.63c   -0.0000
iter: 546 06:34:56   -21.860189c -5.57  -5.84c   -0.0000
iter: 547 06:35:18   -21.860189c -6.16  -5.75c   -0.0000
iter: 548 06:36:52   -21.860189c -4.16  -4.64c   -0.0000
iter: 549 06:38:51   -21.860189c -5.16  -5.51c   -0.0000
iter: 550 06:39:01   -21.860189c -4.81  -5.74c   -0.0000
iter: 551 06:39:11   -21.860189c -5.13  -5.86c   -0.0000
iter: 552 06:41:31   -21.860188c -3.82  -4.03c   -0.0000
iter: 553 06:43:51   -21.860189c -5.04  -4.24c   -0.0000
iter: 554 06:46:11   -21.860188c -3.85  -5.30c   -0.0000
iter: 555 06:46:21   -21.860189c -5.23  -5.71c   -0.0000
iter: 556 06:48:07   -21.860189c -5.50  -4.29c   -0.0000
iter: 557 06:48:17   -21.860189c -5.93  -5.97c   -0.0000
iter: 558 06:49:39   -21.860189c -5.03  -5.76c   -0.0000
iter: 559 06:50:49   -21.860189c -5.82  -5.35c   -0.0000
iter: 560 06:50:59   -21.860189c -5.20  -5.62c   -0.0000
iter: 561 06:53:19   -21.860189c -4.41  -4.71c   -0.0000
iter: 562 06:55:44   -21.860189c -5.34  -5.33c   -0.0000
iter: 563 06:55:54   -21.860189c -3.90  -5.29c   -0.0000
iter: 564 06:56:04   -21.860189c -5.65  -5.83c   -0.0000
iter: 565 06:57:51   -21.860189c -6.05  -4.93c   -0.0000
iter: 566 06:58:01   -21.860189c -6.30  -5.92c   -0.0000
iter: 567 06:59:52   -21.860189c -5.42  -5.48c   -0.0000
iter: 568 07:01:54   -21.860189c -6.07  -4.68c   -0.0000
iter: 569 07:02:05   -21.860189c -5.15  -5.73c   -0.0000
iter: 570 07:02:15   -21.860189c -5.82  -5.90c   -0.0000
iter: 571 07:04:06   -21.860189c -4.93  -5.76c   -0.0000
iter: 572 07:06:05   -21.860189c -6.27  -5.59c   -0.0000
iter: 573 07:06:15   -21.860189c -5.78  -5.75c   -0.0000
iter: 574 07:08:15   -21.860189c -6.17  -4.83c   -0.0000
iter: 575 07:10:27   -21.860189c -5.77  -4.03c   -0.0000
iter: 576 07:10:37   -21.860189c -4.68  -5.77c   -0.0000
iter: 577 07:10:47   -21.860189c -6.13  -6.32c   -0.0000
iter: 578 07:10:57   -21.860189c -7.50c -6.68c   -0.0000

Occupied states converged after 6662 KS and 7269 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  07:10:59  -14.444150     5.3e+00
iter:   2  07:11:00  -14.452683     4.0e+00
iter:   3  07:11:02  -14.453604     6.6e+00
iter:   4  07:11:03  -14.435969     4.3e+01
iter:   5  07:11:05  -14.453954     4.7e+00
iter:   6  07:11:06  -14.459643     9.3e-01
iter:   7  07:11:08  -14.463092     4.4e-01
iter:   8  07:11:10  -14.478285     3.1e+00
iter:   9  07:11:11  -14.484932     3.6e+00
iter:  10  07:11:13  -14.483283     1.1e-01
iter:  11  07:11:15  -14.483226     2.5e-02
iter:  12  07:11:16  -14.483657     2.8e-01
iter:  13  07:11:18  -14.485429     6.0e-01
iter:  14  07:11:19  -14.482298     1.5e+01
iter:  15  07:11:21  -14.488445     1.3e-01
iter:  16  07:11:23  -14.488769     1.3e-02
iter:  17  07:11:24  -14.490575     2.0e-01
iter:  18  07:11:26  -14.492608     5.2e-01
iter:  19  07:11:28  -14.494709     6.2e-02
iter:  20  07:11:29  -14.495503     1.8e-02
iter:  21  07:11:31  -14.496405     2.4e-01
iter:  22  07:11:32  -14.496403     5.6e-01
iter:  23  07:11:34  -14.496586     4.9e-02
iter:  24  07:11:36  -14.496677     1.6e-02
iter:  25  07:11:37  -14.496881     5.6e-02
iter:  26  07:11:39  -14.497468     1.1e-01
iter:  27  07:11:41  -14.498159     1.4e+00
iter:  28  07:11:43  -14.498263     9.7e-03
iter:  29  07:11:44  -14.498213     5.9e-03
iter:  30  07:11:46  -14.498133     9.9e-02
iter:  31  07:11:47  -14.498183     1.9e-01
iter:  32  07:11:49  -14.498284     1.5e-02
iter:  33  07:11:51  -14.498426     6.3e-03
iter:  34  07:11:52  -14.498679     5.8e-02
iter:  35  07:11:54  -14.499020     6.5e-01
iter:  36  07:11:55  -14.499281     2.1e-02
iter:  37  07:11:57  -14.499397     6.0e-03
iter:  38  07:11:59  -14.499678     7.1e-02
iter:  39  07:12:00  -14.500061     1.1e-01
iter:  40  07:12:02  -14.500542     7.9e-01
iter:  41  07:12:04  -14.501355     9.2e-02
iter:  42  07:12:05  -14.501351     3.2e-02
iter:  43  07:12:07  -14.496225     2.5e-01
iter:  44  07:12:09  -14.481593     2.2e+00
iter:  45  07:12:10  -14.477137     1.6e+00
iter:  46  07:12:12  -14.458072     3.3e+00
iter:  47  07:12:13  -14.436267     7.5e+00
iter:  48  07:12:15  -14.413937     1.3e+01
iter:  49  07:12:17  -14.384972     4.2e+00
iter:  50  07:12:18  -14.353010     5.3e+00
iter:  51  07:12:20  -14.319615     5.9e+00
iter:  52  07:12:21  -14.330236     4.7e+01
iter:  53  07:12:23  -14.341502     5.4e+00
iter:  54  07:12:25  -14.345722     6.9e+00
iter:  55  07:12:26  -14.352114     7.6e+00
iter:  56  07:12:28  -14.354637     5.7e+00
iter:  57  07:12:29  -14.359304     2.9e+00
iter:  58  07:12:31  -14.362618     1.4e+00
iter:  59  07:12:33  -14.363440     1.3e+01
iter:  60  07:12:34  -14.367190     2.3e+00
iter:  61  07:12:36  -14.369126     1.1e+00
iter:  62  07:12:38  -14.364266     3.5e+00
iter:  63  07:12:39  -14.345033     6.7e+00
iter:  64  07:12:41  -14.344072     9.2e-01
iter:  65  07:12:42  -14.332718     2.0e+00
iter:  66  07:12:44  -14.321889     8.2e-01
iter:  67  07:12:46  -14.287635     2.8e+01
iter:  68  07:12:47  -14.279447     3.9e+00
iter:  69  07:12:49  -14.292692     3.9e-01
iter:  70  07:12:51  -14.300487     4.6e+00
iter:  71  07:12:52  -14.301391     1.2e-01
iter:  72  07:12:54  -14.291765     1.2e+00
iter:  73  07:12:55  -14.276121     4.3e+00
iter:  74  07:12:57  -14.255192     5.6e+00
iter:  75  07:12:59  -14.261747     2.1e-01
iter:  76  07:13:00  -14.264722     5.1e-01
iter:  77  07:13:02  -14.262018     1.6e+00
iter:  78  07:13:03  -14.258635     1.0e-01
iter:  79  07:13:05  -14.250984     2.0e-01
iter:  80  07:13:07  -14.237681     5.0e+00
iter:  81  07:13:08  -14.233781     5.4e-01
iter:  82  07:13:10  -14.230100     8.2e-02
iter:  83  07:13:12  -14.226935     2.4e-01
iter:  84  07:13:13  -14.219199     2.3e+00
iter:  85  07:13:15  -14.220253     1.0e-01
iter:  86  07:13:16  -14.220644     3.4e-02
iter:  87  07:13:18  -14.220292     1.1e-01
iter:  88  07:13:20  -14.219458     1.2e+00
iter:  89  07:13:21  -14.219132     1.7e-01
iter:  90  07:13:23  -14.219067     4.4e-02
iter:  91  07:13:24  -14.218551     3.5e-02
iter:  92  07:13:26  -14.217447     2.0e-01
iter:  93  07:13:28  -14.215674     8.0e-01
iter:  94  07:13:29  -14.216536     8.0e-03
iter:  95  07:13:31  -14.216437     4.9e-03
iter:  96  07:13:32  -14.215320     1.1e-01
iter:  97  07:13:34  -14.214235     2.6e-01
iter:  98  07:13:36  -14.213556     2.0e-02
iter:  99  07:13:37  -14.212964     6.4e-03
iter: 100  07:13:39  -14.212489     2.7e-02
iter: 101  07:13:41  -14.211562     1.5e-01
iter: 102  07:13:42  -14.211640     4.4e-03
iter: 103  07:13:44  -14.211648     3.0e-03
iter: 104  07:13:45  -14.211393     1.5e-02
iter: 105  07:13:47  -14.210956     7.8e-02
iter: 106  07:13:49  -14.210275     2.0e-02
iter: 107  07:13:50  -14.209474     1.5e-02
iter: 108  07:13:52  -14.207552     4.5e-01
iter: 109  07:13:53  -14.207573     6.2e-02
iter: 110  07:13:55  -14.207704     3.2e-02
iter: 111  07:13:57  -14.207653     3.0e-02
iter: 112  07:13:58  -14.207421     3.3e-02
iter: 113  07:14:00  -14.206056     1.2e+00
iter: 114  07:14:01  -14.206106     5.1e-02
iter: 115  07:14:03  -14.205649     2.4e-02
iter: 116  07:14:05  -14.204359     1.4e-01
iter: 117  07:14:06  -14.202698     2.2e-01
iter: 118  07:14:08  -14.198761     1.5e+00
iter: 119  07:14:09  -14.198312     2.3e-01
iter: 120  07:14:11  -14.198599     2.6e-01
iter: 121  07:14:13  -14.196694     1.0e+00
iter: 122  07:14:14  -14.194817     1.2e+00
iter: 123  07:14:16  -14.194875     9.3e-02
iter: 124  07:14:18  -14.192574     3.5e-01
iter: 125  07:14:19  -14.187574     9.5e-01
iter: 126  07:14:21  -14.178325     2.3e+00
iter: 127  07:14:22  -14.175646     6.1e-02
iter: 128  07:14:24  -14.176172     2.7e-01
iter: 129  07:14:26  -14.172816     3.3e-01
iter: 130  07:14:27  -14.165915     9.0e+00
iter: 131  07:14:29  -14.168726     4.3e-01
iter: 132  07:14:30  -14.168159     1.0e-01
iter: 133  07:14:32  -14.165363     5.3e-01
iter: 134  07:14:34  -14.162586     5.7e-01
iter: 135  07:14:35  -14.154488     7.6e+00
iter: 136  07:14:37  -14.159672     7.2e-02
iter: 137  07:14:39  -14.159948     1.0e-02
iter: 138  07:14:40  -14.160084     8.4e-02
iter: 139  07:14:42  -14.159253     4.4e-01
iter: 140  07:14:43  -14.153808     1.0e+01
iter: 141  07:14:45  -14.157278     9.1e-02
iter: 142  07:14:47  -14.157139     1.2e-02
iter: 143  07:14:48  -14.155811     3.2e-01
iter: 144  07:14:50  -14.154674     6.8e-02
iter: 145  07:14:52  -14.152065     1.5e+00
iter: 146  07:14:53  -14.153187     6.9e-03
iter: 147  07:14:55  -14.153361     4.2e-02
iter: 148  07:14:56  -14.153223     1.2e-01
iter: 149  07:14:58  -14.152865     5.4e-02
iter: 150  07:15:00  -14.152105     3.9e-01
iter: 151  07:15:01  -14.152417     7.1e-03
iter: 152  07:15:03  -14.152385     2.1e-03
iter: 153  07:15:04  -14.151972     2.7e-02
iter: 154  07:15:06  -14.151563     3.2e-01
iter: 155  07:15:08  -14.151591     4.0e-02
iter: 156  07:15:09  -14.151481     4.0e-03
iter: 157  07:15:11  -14.151298     2.5e-02
iter: 158  07:15:12  -14.151108     1.2e-02
iter: 159  07:15:14  -14.150858     1.7e-02
iter: 160  07:15:16  -14.150856     1.9e-03
iter: 161  07:15:17  -14.150800     8.9e-03
iter: 162  07:15:19  -14.150748     1.1e-01
iter: 163  07:15:20  -14.150815     9.0e-03
iter: 164  07:15:22  -14.150823     6.0e-04
iter: 165  07:15:24  -14.150805     5.9e-03
iter: 166  07:15:25  -14.150802     2.8e-02
iter: 167  07:15:27  -14.150821     6.7e-02
iter: 168  07:15:29  -14.150861     5.4e-04
iter: 169  07:15:30  -14.150885     1.7e-03
iter: 170  07:15:32  -14.150951     1.3e-02
iter: 171  07:15:33  -14.151021     1.1e-02
iter: 172  07:15:35  -14.151061     1.5e-02
iter: 173  07:15:37  -14.151029     5.9e-04
iter: 174  07:15:38  -14.150877     1.3e-03
iter: 175  07:15:40  -14.150751     4.2e-02
iter: 176  07:15:41  -14.150708     2.3e-02
iter: 177  07:15:43  -14.150702     7.4e-03
iter: 178  07:15:45  -14.150716     9.4e-03
iter: 179  07:15:46  -14.150863     2.8e-02
iter: 180  07:15:48  -14.150969     7.0e-02
iter: 181  07:15:49  -14.150924     2.8e-03
iter: 182  07:15:51  -14.150906     1.0e-03
iter: 183  07:15:53  -14.150735     1.6e-03
iter: 184  07:15:54  -14.150654     2.0e-02
iter: 185  07:15:56  -14.150571     3.6e-03
iter: 186  07:15:57  -14.150620     2.2e-03
iter: 187  07:15:59  -14.150690     1.3e-03
iter: 188  07:16:01  -14.150870     1.2e-02
iter: 189  07:16:02  -14.150867     1.2e-03
iter: 190  07:16:04  -14.150829     9.8e-04
iter: 191  07:16:06  -14.150737     2.4e-03
iter: 192  07:16:07  -14.150653     2.7e-03
iter: 193  07:16:09  -14.150700     2.0e-04

Unoccupied orbitals converged after 193 iterations

Converged after 578 iterations.

Dipole moment: (0.000005, -0.000100, -0.000021) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.152586)
   1 C  ( 0.000000,  0.000000, -0.152587)
   2 H  ( 0.000000,  0.000000,  0.006808)
   3 H  ( 0.000000,  0.000000,  0.006808)
   4 H  ( 0.000000,  0.000000,  0.006808)
   5 H  ( 0.000000,  0.000000,  0.006808)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +25.152042
Potential:      -26.332362
External:        +0.000000
XC:             -22.994679
Entropy (-ST):   +0.000000
Local:           +0.088384
SIC:             +2.226426
--------------------------
Free energy:    -21.860189
Extrapolated:   -21.860189

Spin contamination: 0.987387 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.91138    1.00000    -30.62913    1.00000
    1    -25.08270    1.00000    -25.42824    1.00000
    2    -22.21343    1.00000    -22.39622    1.00000
    3    -21.28350    1.00000    -20.79057    1.00000
    4    -18.84806    1.00000    -18.85556    1.00000
    5     -2.48879    1.00000    -17.40811    1.00000
    6    -10.49727    0.00000     -5.97009    0.00000
    7     -4.42862    0.00000     -1.66064    0.00000
    8     -2.23382    0.00000     -0.94122    0.00000
    9     -1.51336    0.00000     -0.80909    0.00000
   10     -0.93253    0.00000     -0.26686    0.00000
   11     -0.56377    0.00000      0.03698    0.00000
   12     -0.50427    0.00000      0.38590    0.00000
   13     -0.42030    0.00000      0.59403    0.00000
   14     -0.22789    0.00000      0.65101    0.00000
   15     -0.20289    0.00000      0.66566    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
    4    -27.01411    1.00000    2    -23.25335    1.00000
    3    -22.82132    1.00000    3    -23.25334    1.00000
    0    -22.82130    1.00000    4    -23.25333    1.00000
    1    -22.82129    1.00000    0    -23.25331    1.00000
    2    -22.82128    1.00000    1    -21.24726    1.00000
    8     -8.18210    0.00000    5    -21.24726    1.00000
    7     -4.08852    0.00000    6     -5.96861    0.00000
    6     -3.14106    0.00000    7     -1.61918    0.00000
    5     -2.52856    1.00000    9     -0.85309    0.00000
    9     -1.31350    0.00000    8     -0.78868    0.00000
   15     -1.19645    0.00000   10     -0.26739    0.00000
   10     -1.04552    0.00000   11      0.31016    0.00000
   14     -0.78159    0.00000   14      0.41423    0.00000
   12     -0.63580    0.00000   12      0.43807    0.00000
   13     -0.62311    0.00000   15      0.48470    0.00000
   11     -0.51707    0.00000   13      0.53548    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.811185  -9.949313  -0.138128    1.000  1.000
band:   1    9.811183  -9.949311  -0.138128    1.000  1.000
band:   2    9.811188  -9.949316  -0.138128    1.000  1.000
band:   3    9.811186  -9.949313  -0.138127    1.000  1.000
band:   4   10.693051 -10.914192  -0.221141    1.000  1.000
band:   5    1.743576  -2.066481  -0.322905    1.000  1.000
---------------------------------------------------------
Total       51.681368 -52.777926  -1.096557


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.794903  -9.930456  -0.135553    1.000  1.000
band:   1    7.896071  -8.189901  -0.293830    1.000  1.000
band:   2    9.794904  -9.930456  -0.135552    1.000  1.000
band:   3    9.794904  -9.930456  -0.135552    1.000  1.000
band:   4    9.794906  -9.930458  -0.135553    1.000  1.000
band:   5    7.896071  -8.189901  -0.293830    1.000  1.000
---------------------------------------------------------
Total       54.971760 -56.101629  -1.129869


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.112     0.112   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.815     0.006   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:                                0.053     0.053   0.0% |
 Hartree integrate/restrict:                 0.074     0.074   0.0% |
 Poisson:                                    0.339     0.021   0.0% |
  Communicate from 1D:                       0.059     0.059   0.0% |
  Communicate from 2D:                       0.046     0.046   0.0% |
  Communicate to 1D:                         0.048     0.048   0.0% |
  Communicate to 2D:                         0.073     0.073   0.0% |
  FFT 1D:                                    0.038     0.038   0.0% |
  FFT 2D:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 1.332     1.332   0.0% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               49086.690    13.041   0.0% |
 Apply hamiltonian:                          0.203     0.203   0.0% |
 Direct Minimisation step:               48883.473   281.588   0.6% |
  Get Search Direction:                   1461.884  1461.884   3.0% ||
  Gradient unoccupied orbitals:             74.137    31.958   0.1% |
   Apply hamiltonian:                       23.886    23.886   0.0% |
   Orthonormalize:                          18.292     0.043   0.0% |
    calc_s_matrix:                           3.395     3.395   0.0% |
    inverse-cholesky:                        0.635     0.635   0.0% |
    projections:                             0.021     0.021   0.0% |
    rotate_psi_s:                           14.197    14.197   0.0% |
  Inner loop:                            46994.703  1369.635   2.8% ||
   Density:                                  4.430     0.001   0.0% |
    Atomic density matrices:                 0.810     0.810   0.0% |
    Mix:                                     2.696     2.696   0.0% |
    Multipole moments:                       0.064     0.064   0.0% |
    Pseudo density:                          0.860     0.859   0.0% |
     Symmetrize density:                     0.001     0.001   0.0% |
   Energy and gradients:                 32426.430   462.399   0.9% |
    KS e/g grid calculations:             2356.357   202.053   0.4% |
     Apply hamiltonian:                   2154.304  2154.304   4.4% |-|
    SIC e/g grid calculations:           29292.464   462.754   0.9% |
     Get Pseudo Potential:               22675.606 22675.606  46.0% |-----------------|
     PAW:                                 6154.104  6154.104  12.5% |----|
    Unitary gradients:                     315.210   315.210   0.6% |
   Hamiltonian:                             64.016     0.083   0.0% |
    Atomic:                                  0.008     0.008   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.009     0.009   0.0% |
    Communicate:                             1.797     1.797   0.0% |
    Hartree integrate/restrict:              2.061     2.061   0.0% |
    New Kinetic Energy:                      5.278     5.278   0.0% |
    Poisson:                                10.630     0.436   0.0% |
     Communicate from 1D:                    1.730     1.730   0.0% |
     Communicate from 2D:                    1.589     1.589   0.0% |
     Communicate to 1D:                      1.619     1.619   0.0% |
     Communicate to 2D:                      2.177     2.177   0.0% |
     FFT 1D:                                 1.278     1.278   0.0% |
     FFT 2D:                                 1.800     1.800   0.0% |
    XC 3D grid:                             43.902    43.902   0.1% |
    vbar:                                    0.249     0.249   0.0% |
   Unitary matrix:                           3.372     3.372   0.0% |
   Update Kohn-Sham energy:              13126.817     0.323   0.0% |
    Density:                               792.111     0.170   0.0% |
     Atomic density matrices:              111.213   111.213   0.2% |
     Mix:                                  511.010   511.010   1.0% |
     Multipole moments:                      8.635     8.635   0.0% |
     Pseudo density:                       161.083   160.906   0.3% |
      Symmetrize density:                    0.176     0.176   0.0% |
    Hamiltonian:                         12334.384    21.896   0.0% |
     Atomic:                                 1.604     1.579   0.0% |
      XC Correction:                         0.026     0.026   0.0% |
     Calculate atomic Hamiltonians:          2.036     2.036   0.0% |
     Communicate:                          329.412   329.412   0.7% |
     Hartree integrate/restrict:           415.174   415.174   0.8% |
     New Kinetic Energy:                   849.923   849.923   1.7% ||
     Poisson:                             2117.669   101.152   0.2% |
      Communicate from 1D:                 353.334   353.334   0.7% |
      Communicate from 2D:                 300.763   300.763   0.6% |
      Communicate to 1D:                   329.268   329.268   0.7% |
      Communicate to 2D:                   402.451   402.451   0.8% |
      FFT 1D:                              248.750   248.750   0.5% |
      FFT 2D:                              381.952   381.952   0.8% |
     XC 3D grid:                          8538.025  8538.025  17.3% |------|
     vbar:                                  58.644    58.644   0.1% |
   projections:                              0.003     0.003   0.0% |
  Orthonormalize:                           71.161     0.140   0.0% |
   calc_s_matrix:                           10.842    10.842   0.0% |
   inverse-cholesky:                        17.384    17.384   0.0% |
   projections:                              0.071     0.071   0.0% |
   rotate_psi_s:                            42.725    42.725   0.1% |
 Initial Localization:                     179.911    13.179   0.0% |
  Inner loop:                              166.732     1.578   0.0% |
   Energy and gradients:                   165.145     0.616   0.0% |
    SIC e/g grid calculations:             163.931     2.813   0.0% |
     Get Pseudo Potential:                 119.681   119.681   0.2% |
     PAW:                                   41.437    41.437   0.1% |
    Unitary gradients:                       0.598     0.598   0.0% |
   Unitary matrix:                           0.009     0.009   0.0% |
 Inner loop:                                 7.352     0.846   0.0% |
  Energy and gradients:                      5.175     0.060   0.0% |
   KS e/g grid calculations:                 0.210     0.023   0.0% |
    Apply hamiltonian:                       0.188     0.188   0.0% |
   SIC e/g grid calculations:                4.866     0.088   0.0% |
    Get Pseudo Potential:                    3.702     3.702   0.0% |
    PAW:                                     1.075     1.075   0.0% |
   Unitary gradients:                        0.039     0.039   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.330     0.000   0.0% |
   Density:                                  0.081     0.000   0.0% |
    Atomic density matrices:                 0.009     0.009   0.0% |
    Mix:                                     0.053     0.053   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.019     0.019   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.249     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:              0.042     0.042   0.0% |
    New Kinetic Energy:                      0.089     0.089   0.0% |
    Poisson:                                 0.221     0.011   0.0% |
     Communicate from 1D:                    0.029     0.029   0.0% |
     Communicate from 2D:                    0.029     0.029   0.0% |
     Communicate to 1D:                      0.031     0.031   0.0% |
     Communicate to 2D:                      0.038     0.038   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.055     0.055   0.0% |
    XC 3D grid:                              0.855     0.855   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.150     0.000   0.0% |
  Orthonormalize:                            0.150     0.001   0.0% |
   calc_s_matrix:                            0.029     0.029   0.0% |
   inverse-cholesky:                         0.016     0.016   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.105     0.105   0.0% |
 SIC e/g grid calculations:                  2.560     0.077   0.0% |
  Get Pseudo Potential:                      1.939     1.939   0.0% |
  PAW:                                       0.543     0.543   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     220.699   220.699   0.4% |
-------------------------------------------------------------------
Total:                                             49309.317 100.0%

Memory usage: 3.45 GiB
Date: Fri Aug 18 07:19:03 2023
