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

User:   aes38@compute-78
Date:   Fri Aug 25 14:15:29 2023
Arch:   x86_64
Pid:    812754
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromlcao/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 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: 332.42 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:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

species:
  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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1255.52 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:32:02   -21.658734  +0.28  -5.27c   -0.0000
iter:   2 14:38:54   -21.757782  +0.22  -5.60c   +0.0000
iter:   3 14:42:29   -21.808794  -0.82  -5.70c   +0.0000
iter:   4 14:48:23   -21.820824  -0.71  -4.95c   +0.0000
iter:   5 14:54:39   -21.827921  -0.20  -4.59c   +0.0000
iter:   6 15:00:33   -21.753044  +1.29  -4.91c   +0.0000
iter:   7 15:07:47   -21.811360  +0.95  -4.86c   +0.0000
iter:   8 15:10:23   -21.849210  -0.64  -4.64c   +0.0000
iter:   9 15:12:32   -21.850606  -1.22  -5.58c   +0.0000
iter:  10 15:17:28   -21.849127c -0.26  -5.72c   +0.0000
iter:  11 15:21:43   -21.848439c -0.11  -5.27c   +0.0000
iter:  12 15:25:20   -21.844724c +0.24  -5.08c   +0.0000
iter:  13 15:29:25   -21.852161  -1.86  -4.09c   +0.0000
iter:  14 15:31:16   -21.852292  -2.68  -5.02c   +0.0000
iter:  15 15:37:04   -21.852272c -1.44  -5.16c   +0.0000
iter:  16 15:39:54   -21.851264c -0.57  -5.39c   +0.0000
iter:  17 15:40:46   -21.852409c -2.11  -3.82    +0.0000
iter:  18 15:41:36   -21.852449c -3.21  -4.34c   +0.0000
iter:  19 15:45:05   -21.852450c -2.46  -4.85c   +0.0000
iter:  20 15:46:15   -21.852449c -2.30  -5.05c   +0.0000
iter:  21 15:48:43   -21.852412c -1.81  -5.06c   +0.0000
iter:  22 15:49:34   -21.852475c -3.79  -4.40c   +0.0000
iter:  23 15:50:25   -21.852476c -4.10  -4.99c   +0.0000
iter:  24 15:54:32   -21.852477c -3.39  -3.26    +0.0000
iter:  25 15:56:23   -21.852476c -3.11  -5.07c   +0.0000
iter:  26 15:57:13   -21.852478c -3.45  -4.78c   +0.0000
iter:  27 15:58:04   -21.852479c -4.68  -5.09c   +0.0000
iter:  28 15:58:55   -21.852480c -5.43  -5.32c   +0.0000
iter:  29 16:00:45   -21.852480c -4.47  -5.57c   +0.0000
iter:  30 16:01:37   -21.852479c -3.84  -5.07c   +0.0000
iter:  31 16:02:28   -21.852480c -5.24  -5.63c   +0.0000
iter:  32 16:03:19   -21.852480c -6.11c -5.73c   +0.0000

Occupied states converged after 226 KS and 317 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:03:27  -16.411594     4.3e+00
iter:   2  16:03:36  -16.425429     5.3e+00
iter:   3  16:03:46  -16.417394     2.6e+01
iter:   4  16:03:55  -16.433609     2.0e+01
iter:   5  16:04:05  -16.022760     1.0e+03
iter:   6  16:04:15  -16.288198     3.2e+02
iter:   7  16:04:25  -16.132270     8.6e+02
iter:   8  16:04:34  -16.272922     4.4e+02
iter:   9  16:04:44  -16.237675     5.3e+02
iter:  10  16:04:53  -16.346727     2.5e+02
iter:  11  16:05:03  -15.663147     2.1e+03
iter:  12  16:05:14  -15.837404     1.6e+03
iter:  13  16:05:23  -15.597506     2.4e+03
iter:  14  16:05:33  -15.710164     2.0e+03
iter:  15  16:05:43  -16.192481     7.0e+02
iter:  16  16:05:53  -16.422078     5.8e+01
iter:  17  16:06:02  -16.311897     3.7e+02
iter:  18  16:06:12  -15.996544     1.1e+03
iter:  19  16:06:22  -16.390111     1.4e+02
iter:  20  16:06:32  -16.417169     6.0e+01
iter:  21  16:06:42  -16.431352     2.4e+01
iter:  22  16:06:51  -16.364428     2.0e+02
iter:  23  16:07:01  -16.417303     3.9e+01
iter:  24  16:07:10  -16.404897     7.7e+01
iter:  25  16:07:20  -16.343151     2.4e+02
iter:  26  16:07:30  -16.415458     2.5e+01
iter:  27  16:07:40  -16.421802     6.9e+00
iter:  28  16:07:50  -16.352934     1.9e+02
iter:  29  16:08:00  -16.417101     1.6e+01
iter:  30  16:08:10  -16.422300     1.4e+00
iter:  31  16:08:20  -16.422214     1.1e+00
iter:  32  16:08:30  -16.419798     5.8e+00
iter:  33  16:08:40  -16.377899     1.2e+02
iter:  34  16:08:50  -16.418426     6.2e+00
iter:  35  16:09:00  -16.420445     1.4e-01
iter:  36  16:09:09  -16.417514     6.3e+00
iter:  37  16:09:19  -16.416822     5.9e+00
iter:  38  16:09:29  -16.366390     1.4e+02
iter:  39  16:09:39  -16.416023     3.0e+00
iter:  40  16:09:48  -16.417191     2.3e-01
iter:  41  16:09:58  -16.416877     6.5e-01
iter:  42  16:10:08  -16.413367     9.9e+00
iter:  43  16:10:17  -16.416059     1.6e+00
iter:  44  16:10:27  -16.416055     4.7e-01
iter:  45  16:10:37  -16.415677     8.0e-01
iter:  46  16:10:46  -16.406762     2.4e+01
iter:  47  16:10:56  -16.414869     9.5e-01
iter:  48  16:11:06  -16.415195     2.8e-02
iter:  49  16:11:16  -16.414552     1.1e+00
iter:  50  16:11:25  -16.413692     2.7e+00
iter:  51  16:11:35  -16.409406     1.3e+01
iter:  52  16:11:45  -16.413883     9.1e-02
iter:  53  16:11:54  -16.413778     4.1e-01
iter:  54  16:12:04  -16.413024     1.8e+00
iter:  55  16:12:13  -16.410276     7.6e+00
iter:  56  16:12:23  -16.412150     9.5e-01
iter:  57  16:12:33  -16.411642     7.8e-01
iter:  58  16:12:43  -16.407309     8.8e+00
iter:  59  16:12:53  -16.407581     4.8e+00
iter:  60  16:13:03  -16.407638     3.5e+00
iter:  61  16:13:13  -16.402423     1.2e+01
iter:  62  16:13:22  -16.402775     9.0e+00
iter:  63  16:13:32  -16.404268     4.6e+00
iter:  64  16:13:42  -16.401102     8.8e+00
iter:  65  16:13:52  -16.400279     9.4e+00
iter:  66  16:14:02  -16.399311     1.0e+01
iter:  67  16:14:12  -16.359308     1.1e+02
iter:  68  16:14:22  -16.397295     6.6e-01
iter:  69  16:14:32  -16.398360     4.8e-01
iter:  70  16:14:42  -16.395238     6.0e+00
iter:  71  16:14:51  -16.392548     8.8e+00
iter:  72  16:15:01  -16.395678     2.2e-01
iter:  73  16:15:11  -16.395713     5.6e-02
iter:  74  16:15:21  -16.394955     4.1e-01
iter:  75  16:15:30  -16.392219     6.1e+00
iter:  76  16:15:40  -16.393975     7.2e-01
iter:  77  16:15:50  -16.394006     5.5e-02
iter:  78  16:16:00  -16.393649     2.1e-01
iter:  79  16:16:10  -16.392789     1.4e+00
iter:  80  16:16:20  -16.392823     1.6e-01
iter:  81  16:16:30  -16.392744     2.0e-02
iter:  82  16:16:40  -16.392346     9.1e-01
iter:  83  16:16:49  -16.392493     4.2e-01
iter:  84  16:16:59  -16.392689     6.2e-02
iter:  85  16:17:09  -16.392803     1.2e-01
iter:  86  16:17:19  -16.392770     4.3e-01
iter:  87  16:17:29  -16.392891     6.3e-02
iter:  88  16:17:39  -16.392903     1.8e-02
iter:  89  16:17:48  -16.392905     4.3e-02
iter:  90  16:17:58  -16.392539     1.3e+00
iter:  91  16:18:08  -16.393003     2.3e-02
iter:  92  16:18:18  -16.393017     9.3e-03
iter:  93  16:18:27  -16.393022     4.5e-02
iter:  94  16:18:37  -16.392980     2.3e-01
iter:  95  16:18:47  -16.393039     9.4e-02
iter:  96  16:18:57  -16.393057     1.1e-01
iter:  97  16:19:07  -16.393062     1.7e-01
iter:  98  16:19:17  -16.393093     1.4e-01
iter:  99  16:19:27  -16.392929     8.6e-01
iter: 100  16:19:36  -16.393108     8.8e-01
iter: 101  16:19:46  -16.393294     1.2e+00
iter: 102  16:19:56  -16.392768     3.6e+00
iter: 103  16:20:05  -16.389350     1.3e+01
iter: 104  16:20:15  -16.393067     3.0e+00
iter: 105  16:20:25  -16.388837     1.6e+01
iter: 106  16:20:35  -16.392907     3.6e+00
iter: 107  16:20:45  -16.383773     2.8e+01
iter: 108  16:20:55  -16.358870     9.7e+01
iter: 109  16:21:04  -16.307799     2.4e+02
iter: 110  16:21:14  -16.211287     5.1e+02
iter: 111  16:21:24  -16.083608     8.8e+02
iter: 112  16:21:34  -15.918992     1.3e+03
iter: 113  16:21:44  -16.085507     8.7e+02
iter: 114  16:21:54  -16.214554     5.1e+02
iter: 115  16:22:03  -16.310925     2.3e+02
iter: 116  16:22:13  -16.371063     6.2e+01
iter: 117  16:22:23  -16.393399     1.5e-01
iter: 118  16:22:33  -16.373159     5.9e+01
iter: 119  16:22:43  -16.362557     9.0e+01
iter: 120  16:22:53  -16.379768     4.0e+01
iter: 121  16:23:03  -16.391575     4.7e+00
iter: 122  16:23:13  -16.374844     5.0e+01
iter: 123  16:23:23  -16.326779     1.9e+02
iter: 124  16:23:32  -16.246150     4.1e+02
iter: 125  16:23:42  -16.122383     7.6e+02
iter: 126  16:23:52  -15.932799     1.3e+03
iter: 127  16:24:02  -15.663443     2.1e+03
iter: 128  16:24:12  -15.286990     3.1e+03
iter: 129  16:24:22  -14.730502     4.7e+03
iter: 130  16:24:32  -13.932197     7.0e+03
iter: 131  16:24:42  -12.776552     1.0e+04
iter: 132  16:24:52  -11.055027     1.5e+04
iter: 133  16:25:02   -8.450857     2.3e+04
iter: 134  16:25:11   -4.529262     3.4e+04
iter: 135  16:25:21   -0.542919     4.7e+03
iter: 136  16:25:31    0.243001     6.9e+03
iter: 137  16:25:42    1.048481     5.9e+03
iter: 138  16:25:51    1.808670     5.5e+03
iter: 139  16:26:01    2.630211     7.7e+03
iter: 140  16:26:11    3.711764     1.1e+04
iter: 141  16:26:20    5.093252     1.5e+04
iter: 142  16:26:29    6.806431     1.9e+04
iter: 143  16:26:39    8.874202     2.5e+04
iter: 144  16:26:49   11.313176     3.1e+04
iter: 145  16:26:59   14.138293     3.9e+04
iter: 146  16:27:09   17.365371     4.7e+04
iter: 147  16:27:19   21.007623     5.6e+04
iter: 148  16:27:28   25.068564     6.6e+04
iter: 149  16:27:38   29.537390     7.6e+04
iter: 150  16:27:48   34.388681     8.6e+04
iter: 151  16:27:57   39.584924     9.7e+04
iter: 152  16:28:07   45.080871     1.1e+05
iter: 153  16:28:17   50.829288     1.2e+05
iter: 154  16:28:27   56.788141     1.3e+05
iter: 155  16:28:37   62.920508     1.4e+05
iter: 156  16:28:47   69.170179     1.5e+05
iter: 157  16:28:56   75.471267     1.6e+05
iter: 158  16:29:06   81.878544     1.7e+05
iter: 159  16:29:16   88.504875     1.8e+05
iter: 160  16:29:26   95.303764     2.0e+05
iter: 161  16:29:36  102.243495     2.1e+05
iter: 162  16:29:46  109.350324     2.3e+05
iter: 163  16:29:56  116.634710     2.4e+05
iter: 164  16:30:05  124.114941     2.6e+05
iter: 165  16:30:15  129.637475     2.4e+05
iter: 166  16:30:25  126.771496     2.2e+05
iter: 167  16:30:35  126.792080     2.1e+05
iter: 168  16:30:45  129.842869     2.1e+05
iter: 169  16:30:54  136.037702     2.2e+05
iter: 170  16:31:04  145.506989     2.4e+05
iter: 171  16:31:13  158.532643     2.7e+05
iter: 172  16:31:23  175.988562     3.1e+05
iter: 173  16:31:33  200.253989     3.7e+05
iter: 174  16:31:43  233.769459     5.7e+05
iter: 175  16:31:53  253.707974     6.2e+05
iter: 176  16:32:03  275.560654     6.8e+05
iter: 177  16:32:12  299.235389     7.4e+05
iter: 178  16:32:22  324.788673     8.1e+05
iter: 179  16:32:32  352.465488     8.8e+05
iter: 180  16:32:42  382.715392     9.5e+05
iter: 181  16:32:52  416.220177     1.0e+06
iter: 182  16:33:03  453.870634     1.1e+06
iter: 183  16:33:13  496.732785     1.2e+06
iter: 184  16:33:22  546.184752     1.3e+06
iter: 185  16:33:32  604.224470     1.4e+06
iter: 186  16:33:42  673.861259     1.6e+06
iter: 187  16:33:51  759.311665     1.7e+06
iter: 188  16:34:02  865.240666     1.9e+06
iter: 189  16:34:11  994.842032     2.1e+06
iter: 190  16:34:21 1149.152933     2.2e+06
iter: 191  16:34:31 1328.612041     2.4e+06
iter: 192  16:34:41 1535.238201     2.5e+06
iter: 193  16:34:51 1684.931165     9.7e+05
iter: 194  16:35:00 1718.900435     1.0e+06
iter: 195  16:35:11 1760.259708     1.1e+06
iter: 196  16:35:21 1810.631153     8.6e+05
iter: 197  16:35:31 1843.454054     9.4e+05
iter: 198  16:35:41 1885.406795     1.0e+06
iter: 199  16:35:51 1939.092559     1.2e+06
iter: 200  16:36:01 2015.175963     1.3e+06
iter: 201  16:36:11 2129.807006     1.5e+06
iter: 202  16:36:20 2286.819334     1.7e+06
iter: 203  16:36:30 2481.056648     1.9e+06
iter: 204  16:36:40 2712.559731     2.1e+06
iter: 205  16:36:50 2992.550285     2.1e+06
iter: 206  16:37:00 3328.420778     2.0e+06
iter: 207  16:37:10 3691.484742     1.6e+06
iter: 208  16:37:20 4011.217887     1.0e+06
iter: 209  16:37:30 4230.480027     6.7e+05
iter: 210  16:37:40 4397.836824     5.7e+05
iter: 211  16:37:50 4613.982097     6.8e+05
iter: 212  16:38:00 4881.981572     8.6e+05
iter: 213  16:38:10 4892.332613     1.2e+06
iter: 214  16:38:19 4957.712838     1.4e+06
iter: 215  16:38:29 5085.359703     1.4e+06
iter: 216  16:38:39 5272.774460     1.2e+06
iter: 217  16:38:49 5467.812074     6.6e+05
iter: 218  16:38:59 5594.400900     1.2e+05
iter: 219  16:39:09 5615.980238     5.6e+04
iter: 220  16:39:19 5619.157158     4.9e+04
iter: 221  16:39:28 5620.485789     4.8e+04
iter: 222  16:39:38 5624.161661     4.7e+04
iter: 223  16:39:48 5628.114928     4.6e+04
iter: 224  16:39:58 5636.916746     3.4e+04
iter: 225  16:40:08 5659.395905     3.1e+04
iter: 226  16:40:18 5684.824381     2.8e+04
iter: 227  16:40:27 5708.286369     2.6e+04
iter: 228  16:40:37 5729.345489     2.4e+04
iter: 229  16:40:47 5748.068958     2.2e+04
iter: 230  16:40:57 5763.722773     2.2e+04
iter: 231  16:41:07 5777.239030     2.0e+04
iter: 232  16:41:17 5787.456170     2.3e+04
iter: 233  16:41:27 5793.716185     1.7e+04
iter: 234  16:41:37 5795.649618     1.8e+04
iter: 235  16:41:47 5797.798466     1.5e+04
iter: 236  16:41:56 5801.794682     8.0e+03
iter: 237  16:42:06 5804.488796     5.4e+03
iter: 238  16:42:16 5804.563541     5.3e+03
iter: 239  16:42:25 5804.972308     5.0e+03
iter: 240  16:42:35 5805.892101     4.6e+03
iter: 241  16:42:45 5807.166219     4.5e+03
iter: 242  16:42:55 5808.722471     5.1e+03
iter: 243  16:43:04 5809.625746     5.1e+03
iter: 244  16:43:14 5812.555582     5.0e+03
iter: 245  16:43:23 5814.530243     4.4e+03
iter: 246  16:43:33 5814.676255     4.2e+03
iter: 247  16:43:43 5816.183927     3.5e+03
iter: 248  16:43:53 5817.687206     3.2e+03
iter: 249  16:44:02 5820.818561     3.3e+03
iter: 250  16:44:12 5825.785636     5.0e+03
iter: 251  16:44:22 5828.767196     8.9e+03
iter: 252  16:44:32 5829.040700     7.6e+03
iter: 253  16:44:42 5829.703446     6.9e+03
iter: 254  16:44:52 5831.980957     6.6e+03
iter: 255  16:45:01 5835.965888     4.6e+03
iter: 256  16:45:11 5836.757900     4.8e+03
iter: 257  16:45:21 5838.190405     5.1e+03
iter: 258  16:45:31 5840.684233     5.5e+03
iter: 259  16:45:41 5843.266302     5.6e+03
iter: 260  16:45:50 5845.606015     5.6e+03
iter: 261  16:46:00 5847.444910     5.6e+03
iter: 262  16:46:10 5848.253932     5.5e+03
iter: 263  16:46:19 5850.701632     4.9e+03
iter: 264  16:46:29 5852.187364     4.8e+03
iter: 265  16:46:39 5852.080259     4.7e+03
iter: 266  16:46:49 5852.454666     4.5e+03
iter: 267  16:46:58 5853.702986     4.3e+03
iter: 268  16:47:08 5855.841731     4.1e+03
iter: 269  16:47:18 5861.004164     4.7e+03
iter: 270  16:47:28 5861.023808     4.6e+03
iter: 271  16:47:37 5861.706645     4.6e+03
iter: 272  16:47:47 5865.072352     5.1e+03
iter: 273  16:47:56 5868.663021     5.8e+03
iter: 274  16:48:06 5873.063580     6.0e+03
iter: 275  16:48:16 5876.836164     6.4e+03
iter: 276  16:48:26 5880.156524     6.2e+03
iter: 277  16:48:35 5883.447970     6.0e+03
iter: 278  16:48:45 5885.463356     5.4e+03
iter: 279  16:48:55 5886.608905     4.7e+03
iter: 280  16:49:04 5887.922836     4.1e+03
iter: 281  16:49:14 5888.098328     3.7e+03
iter: 282  16:49:24 5888.194212     3.5e+03
iter: 283  16:49:33 5888.432362     3.3e+03
iter: 284  16:49:43 5888.764281     3.2e+03
iter: 285  16:49:53 5890.059517     2.9e+03
iter: 286  16:50:03 5890.796723     2.8e+03
iter: 287  16:50:13 5891.389137     2.7e+03
iter: 288  16:50:23 5894.195252     2.5e+03
iter: 289  16:50:32 5897.549898     2.5e+03
iter: 290  16:50:42 5898.325158     2.5e+03
iter: 291  16:50:52 5900.720896     2.7e+03
iter: 292  16:51:01 5903.499975     3.2e+03
iter: 293  16:51:10 5906.982447     4.0e+03
iter: 294  16:51:20 5908.616467     4.4e+03
iter: 295  16:51:30 5908.462295     4.0e+03
iter: 296  16:51:40 5908.782521     3.5e+03
iter: 297  16:51:50 5910.719789     3.1e+03
iter: 298  16:52:00 5912.508812     3.0e+03
iter: 299  16:52:10 5916.632180     3.5e+03
iter: 300  16:52:20 5918.761339     3.9e+03
iter: 301  16:52:29 5919.592441     4.0e+03
iter: 302  16:52:39 5923.012567     4.5e+03
iter: 303  16:52:49 5924.189784     4.5e+03
iter: 304  16:52:58 5924.211250     4.4e+03
iter: 305  16:53:08 5926.047865     4.0e+03
iter: 306  16:53:18 5928.771222     3.7e+03
iter: 307  16:53:28 5933.303247     3.6e+03
iter: 308  16:53:38 5937.104167     4.9e+03
iter: 309  16:53:47 5940.498369     4.5e+03
iter: 310  16:53:57 5943.701839     3.5e+03
iter: 311  16:54:07 5946.367259     3.0e+03
iter: 312  16:54:16 5946.807588     2.8e+03
iter: 313  16:54:26 5946.907937     2.5e+03
iter: 314  16:54:36 5947.392610     2.2e+03
iter: 315  16:54:45 5948.160193     1.9e+03
iter: 316  16:54:55 5948.401077     1.9e+03
iter: 317  16:55:05 5948.619309     1.8e+03
iter: 318  16:55:14 5949.008911     1.7e+03
iter: 319  16:55:24 5949.709412     1.7e+03
iter: 320  16:55:34 5950.965746     2.2e+03
iter: 321  16:55:43 5951.565843     2.2e+03
iter: 322  16:55:53 5952.386754     1.9e+03
iter: 323  16:56:03 5953.716799     1.7e+03
iter: 324  16:56:12 5955.643424     1.8e+03
iter: 325  16:56:22 5955.533890     1.7e+03
iter: 326  16:56:32 5955.746617     1.5e+03
iter: 327  16:56:41 5956.539786     1.3e+03
iter: 328  16:56:51 5957.286101     1.3e+03
iter: 329  16:57:01 5958.029712     1.4e+03
iter: 330  16:57:10 5958.261478     1.3e+03
iter: 331  16:57:20 5958.705048     1.3e+03
iter: 332  16:57:30 5959.343983     1.2e+03
iter: 333  16:57:40 5960.367649     1.7e+03

Unoccupied orbitals did not converge after 333 iterations

Converged after 32 iterations.

Dipole moment: (-0.000000, -0.000579, 0.000002) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151986)
   1 C  ( 0.000000,  0.000000, -0.151986)
   2 H  ( 0.000000,  0.000000,  0.006829)
   3 H  ( 0.000000,  0.000000,  0.006828)
   4 H  ( 0.000000,  0.000000,  0.006829)
   5 H  ( 0.000000,  0.000000,  0.006828)

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

Kinetic:        +24.965366
Potential:      -26.106332
External:        +0.000000
XC:             -23.092348
Entropy (-ST):   +0.000000
Local:           +0.088313
SIC:             +2.292521
--------------------------
Free energy:    -21.852480
Extrapolated:   -21.852480

Spin contamination: 0.988581 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.89173    1.00000    -30.60444    1.00000
    1    -25.08116    1.00000    -25.43242    1.00000
    2    -22.19810    1.00000    -22.37060    1.00000
    3    -21.27763    1.00000    -20.78888    1.00000
    4    -18.83645    1.00000    -18.84176    1.00000
    5     -2.49349    1.00000    -17.39247    1.00000
    6   2975.50569    0.00000   2983.62097    0.00000
    7   2976.47865    0.00000   2984.81637    0.00000
    8   2977.39350    0.00000   2985.81257    0.00000
    9   2981.78555    0.00000   2986.93848    0.00000
   10   2983.64211    0.00000   2990.08014    0.00000
   11   2984.53598    0.00000   2990.97914    0.00000
   12   2993.24007    0.00000   2994.19783    0.00000
   13   2993.92159    0.00000   2994.97231    0.00000
   14   2994.61952    0.00000   2995.46158    0.00000
   15   2994.89155    0.00000   2995.93198    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
    0    -26.98721    1.00000    5    -23.24461    1.00000
    4    -22.81358    1.00000    0    -23.24459    1.00000
    2    -22.81357    1.00000    2    -23.24447    1.00000
    3    -22.81347    1.00000    3    -23.24445    1.00000
    1    -22.81346    1.00000    1    -21.22623    1.00000
    5     -2.53728    1.00000    4    -21.22623    1.00000
   12   2976.73793    0.00000   10   2983.62972    0.00000
   15   2977.53285    0.00000   15   2985.11476    0.00000
    9   2981.95154    0.00000   13   2988.19713    0.00000
    6   2983.93339    0.00000   14   2989.32067    0.00000
   13   2984.51437    0.00000   12   2990.61180    0.00000
   11   2984.91373    0.00000    9   2990.87852    0.00000
   14   2986.93350    0.00000    6   2993.17021    0.00000
    8   2991.01926    0.00000   11   2993.36862    0.00000
    7   2993.92474    0.00000    8   2994.15961    0.00000
   10   2994.55289    0.00000    7   2994.36033    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.691248 -10.912623  -0.221375    1.000  1.000
band:   1    9.814338  -9.952733  -0.138395    1.000  1.000
band:   2    9.814320  -9.952711  -0.138391    1.000  1.000
band:   3    9.814335  -9.952729  -0.138394    1.000  1.000
band:   4    9.814314  -9.952704  -0.138390    1.000  1.000
band:   5    1.794571  -2.181610  -0.387039    1.000  1.000
---------------------------------------------------------
Total       51.743126 -52.905110  -1.161984


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.793926  -9.929415  -0.135489    1.000  1.000
band:   1    7.893699  -8.187989  -0.294289    1.000  1.000
band:   2    9.793932  -9.929423  -0.135491    1.000  1.000
band:   3    9.793932  -9.929424  -0.135491    1.000  1.000
band:   4    7.893698  -8.187988  -0.294290    1.000  1.000
band:   5    9.793925  -9.929413  -0.135488    1.000  1.000
---------------------------------------------------------
Total       54.963113 -56.093651  -1.130538


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.272     0.272   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.093     0.019   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:                                0.105     0.105   0.0% |
 Hartree integrate/restrict:                 0.137     0.137   0.0% |
 Poisson:                                    0.610     0.036   0.0% |
  Communicate from 1D:                       0.101     0.101   0.0% |
  Communicate from 2D:                       0.156     0.156   0.0% |
  Communicate to 1D:                         0.086     0.086   0.0% |
  Communicate to 2D:                         0.102     0.102   0.0% |
  FFT 1D:                                    0.036     0.036   0.0% |
  FFT 2D:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 2.199     2.199   0.0% |
 vbar:                                       0.023     0.023   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9587.055     4.393   0.0% |
 Apply hamiltonian:                          1.424     1.424   0.0% |
 Direct Minimisation step:                9512.213   306.924   3.1% ||
  Get Search Direction:                   2961.955  2961.955  30.2% |-----------|
  Gradient unoccupied orbitals:            474.488   125.947   1.3% ||
   Apply hamiltonian:                      268.969   268.969   2.7% ||
   Orthonormalize:                          79.572     0.168   0.0% |
    calc_s_matrix:                          12.571    12.571   0.1% |
    inverse-cholesky:                       33.720    33.720   0.3% |
    projections:                             0.089     0.089   0.0% |
    rotate_psi_s:                           33.023    33.023   0.3% |
  Inner loop:                             5759.062    75.197   0.8% |
   Density:                                  0.755     0.000   0.0% |
    Atomic density matrices:                 0.246     0.246   0.0% |
    Mix:                                     0.447     0.447   0.0% |
    Multipole moments:                       0.016     0.016   0.0% |
    Pseudo density:                          0.045     0.045   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  4708.930    17.445   0.2% |
    KS e/g grid calculations:              296.780     6.719   0.1% |
     Apply hamiltonian:                    290.062   290.062   3.0% ||
    SIC e/g grid calculations:            4356.069    16.970   0.2% |
     Get Pseudo Potential:                3665.966  3665.966  37.4% |--------------|
     PAW:                                  673.133   673.133   6.9% |--|
    Unitary gradients:                      38.636    38.636   0.4% |
   Hamiltonian:                              7.403     0.004   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.277     0.277   0.0% |
    Hartree integrate/restrict:              0.225     0.225   0.0% |
    New Kinetic Energy:                      1.185     1.185   0.0% |
    Poisson:                                 1.189     0.057   0.0% |
     Communicate from 1D:                    0.233     0.233   0.0% |
     Communicate from 2D:                    0.168     0.168   0.0% |
     Communicate to 1D:                      0.181     0.181   0.0% |
     Communicate to 2D:                      0.305     0.305   0.0% |
     FFT 1D:                                 0.092     0.092   0.0% |
     FFT 2D:                                 0.154     0.154   0.0% |
    XC 3D grid:                              4.508     4.508   0.0% |
    vbar:                                    0.014     0.014   0.0% |
   Unitary matrix:                           0.170     0.170   0.0% |
   Update Kohn-Sham energy:                966.606     0.016   0.0% |
    Density:                                82.735     0.009   0.0% |
     Atomic density matrices:               23.019    23.019   0.2% |
     Mix:                                   49.345    49.345   0.5% |
     Multipole moments:                      3.170     3.170   0.0% |
     Pseudo density:                         7.192     7.158   0.1% |
      Symmetrize density:                    0.035     0.035   0.0% |
    Hamiltonian:                           883.855     0.609   0.0% |
     Atomic:                                 0.101     0.100   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.067     0.067   0.0% |
     Communicate:                           31.907    31.907   0.3% |
     Hartree integrate/restrict:            28.756    28.756   0.3% |
     New Kinetic Energy:                   118.564   118.564   1.2% |
     Poisson:                              139.138     6.782   0.1% |
      Communicate from 1D:                  25.392    25.392   0.3% |
      Communicate from 2D:                  28.854    28.854   0.3% |
      Communicate to 1D:                    19.541    19.541   0.2% |
      Communicate to 2D:                    29.905    29.905   0.3% |
      FFT 1D:                               11.837    11.837   0.1% |
      FFT 2D:                               16.828    16.828   0.2% |
     XC 3D grid:                           562.526   562.526   5.7% |-|
     vbar:                                   2.186     2.186   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            9.784     0.026   0.0% |
   calc_s_matrix:                            1.166     1.166   0.0% |
   inverse-cholesky:                         5.382     5.382   0.1% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             3.204     3.204   0.0% |
 Inner loop:                                54.684     1.251   0.0% |
  Energy and gradients:                     44.954     0.139   0.0% |
   KS e/g grid calculations:                 2.335     0.051   0.0% |
    Apply hamiltonian:                       2.284     2.284   0.0% |
   SIC e/g grid calculations:               42.096     0.149   0.0% |
    Get Pseudo Potential:                   35.310    35.310   0.4% |
    PAW:                                     6.636     6.636   0.1% |
   Unitary gradients:                        0.384     0.384   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   8.478     0.000   0.0% |
   Density:                                  0.734     0.000   0.0% |
    Atomic density matrices:                 0.217     0.217   0.0% |
    Mix:                                     0.418     0.418   0.0% |
    Multipole moments:                       0.035     0.035   0.0% |
    Pseudo density:                          0.063     0.063   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              7.744     0.004   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.239     0.239   0.0% |
    Hartree integrate/restrict:              0.249     0.249   0.0% |
    New Kinetic Energy:                      1.176     1.176   0.0% |
    Poisson:                                 1.174     0.053   0.0% |
     Communicate from 1D:                    0.217     0.217   0.0% |
     Communicate from 2D:                    0.246     0.246   0.0% |
     Communicate to 1D:                      0.142     0.142   0.0% |
     Communicate to 2D:                      0.264     0.264   0.0% |
     FFT 1D:                                 0.097     0.097   0.0% |
     FFT 2D:                                 0.156     0.156   0.0% |
    XC 3D grid:                              4.887     4.887   0.0% |
    vbar:                                    0.013     0.013   0.0% |
 Orthonormalize:                             0.207     0.000   0.0% |
  Orthonormalize:                            0.207     0.000   0.0% |
   calc_s_matrix:                            0.036     0.036   0.0% |
   inverse-cholesky:                         0.080     0.080   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.090     0.090   0.0% |
 SIC e/g grid calculations:                 14.134     0.079   0.0% |
  Get Pseudo Potential:                     11.812    11.812   0.1% |
  PAW:                                       2.243     2.243   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     218.137   218.137   2.2% ||
-------------------------------------------------------------------
Total:                                              9808.559 100.0%

Memory usage: 2.99 GiB
Date: Fri Aug 25 16:58:57 2023
