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

User:   aes38@compute-81
Date:   Sat Aug 26 12:52:31 2023
Arch:   x86_64
Pid:    729554
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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: -3093.460741  # 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*144 grid
  Fine grid: 264*288*288 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*288 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: 333.90 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 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: 4
Number of atomic orbitals: 62
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: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 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*288 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: 394.82 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 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: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  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 13:14:41   -10.773791  +1.87  -14.70c   -0.0000
iter:   2 13:34:32   -14.251294  +1.43  -4.56c   -0.0000
iter:   3 13:40:46   -14.762618  +1.31  -5.19c   +0.0000
iter:   4 13:45:30   -15.163835  +0.04  -4.84c   -0.0000
iter:   5 13:49:20   -15.188273  -0.82  -5.54c   -0.0000
iter:   6 13:53:17   -15.195029  -0.60  -6.31c   +0.0000
iter:   7 13:56:43   -15.188986  +0.19  -4.90c   +0.0000
iter:   8 13:57:59   -15.197793  -1.41  -5.42c   +0.0000
iter:   9 14:00:13   -15.198165  -2.11  -5.76c   +0.0000
iter:  10 14:02:00   -15.198287c -1.87  -4.84c   +0.0000
iter:  11 14:03:57   -15.197967c -1.05  -5.67c   +0.0000
iter:  12 14:04:13   -15.198383c -2.67  -4.41c   +0.0000
iter:  13 14:04:28   -15.198396c -3.69  -4.90c   +0.0000
iter:  14 14:05:44   -15.198399c -3.21  -6.91c   +0.0000
iter:  15 14:07:12   -15.198401c -3.10  -5.86c   +0.0000
iter:  16 14:07:36   -15.198400c -3.05  -4.73c   +0.0000
iter:  17 14:07:51   -15.198405c -4.54  -5.04c   +0.0000
iter:  18 14:08:05   -15.198405c -4.77  -5.57c   +0.0000
iter:  19 14:08:20   -15.198405c -4.56  -5.42c   +0.0000
iter:  20 14:08:35   -15.198405c -4.41  -5.53c   +0.0000
iter:  21 14:08:50   -15.198405c -5.98  -6.12c   +0.0000
iter:  22 14:09:05   -15.198405c -5.37  -6.05c   +0.0000
iter:  23 14:09:20   -15.198405c -4.86  -5.78c   +0.0000
iter:  24 14:09:35   -15.198405c -4.63  -5.60c   +0.0000
iter:  25 14:10:36   -15.198405c -4.02  -4.99c   +0.0000
iter:  26 14:10:52   -15.198405c -5.07  -5.51c   +0.0000
iter:  27 14:11:07   -15.198405c -4.97  -5.38c   +0.0000
iter:  28 14:11:35   -15.198405c -4.62  -5.59c   +0.0000
iter:  29 14:12:47   -15.198405c -4.64  -4.88c   +0.0000
iter:  30 14:13:02   -15.198405c -4.19  -5.34c   +0.0000
iter:  31 14:13:18   -15.198405c -5.24  -5.68c   +0.0000
iter:  32 14:13:33   -15.198405c -5.55  -5.54c   +0.0000
iter:  33 14:13:48   -15.198405c -5.67  -5.65c   +0.0000
iter:  34 14:14:03   -15.198405c -5.38  -5.84c   +0.0000
iter:  35 14:14:18   -15.198405c -5.77  -5.68c   +0.0000
iter:  36 14:14:33   -15.198405c -5.06  -5.49c   +0.0000
iter:  37 14:14:48   -15.198405c -4.68  -5.30c   +0.0000
iter:  38 14:15:42   -15.198405c -4.89  -4.82c   +0.0000
iter:  39 14:15:58   -15.198406c -5.40  -5.68c   +0.0000
iter:  40 14:16:13   -15.198406c -4.89  -5.48c   +0.0000
iter:  41 14:16:28   -15.198405c -4.15  -5.68c   +0.0000
iter:  42 14:16:44   -15.198406c -5.61  -6.02c   +0.0000
iter:  43 14:16:59   -15.198406c -7.09c -6.52c   +0.0000

Occupied states converged after 427 KS and 590 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:17:01   -7.491563     5.2e+01
iter:   2  14:17:03   -7.596417     8.7e+00
iter:   3  14:17:05   -7.611282     4.9e+00
iter:   4  14:17:07   -7.607692     1.8e+01
iter:   5  14:17:09   -7.522348     2.3e+02
iter:   6  14:17:11   -7.614671     4.1e+00
iter:   7  14:17:14   -7.616997     3.9e+00
iter:   8  14:17:16   -7.613970     1.3e+01
iter:   9  14:17:18   -7.570457     1.2e+02
iter:  10  14:17:20   -7.615366     6.4e+00
iter:  11  14:17:23   -7.618672     9.3e-01
iter:  12  14:17:25   -7.618069     3.6e+00
iter:  13  14:17:27   -7.615634     9.6e+00
iter:  14  14:17:29   -7.604840     3.7e+01
iter:  15  14:17:31   -7.618996     7.5e-01
iter:  16  14:17:34   -7.619392     2.2e-01
iter:  17  14:17:36   -7.618886     2.0e+00
iter:  18  14:17:38   -7.616701     7.7e+00
iter:  19  14:17:40   -7.619154     8.9e-01
iter:  20  14:17:42   -7.619471     1.6e-01
iter:  21  14:17:44   -7.619388     4.1e-01
iter:  22  14:17:47   -7.618158     3.5e+00
iter:  23  14:17:49   -7.619307     3.1e-01
iter:  24  14:17:51   -7.619387     1.1e-01
iter:  25  14:17:53   -7.619351     2.1e-01
iter:  26  14:17:56   -7.618265     3.2e+00
iter:  27  14:17:58   -7.619303     3.7e-01
iter:  28  14:18:00   -7.619425     3.8e-02
iter:  29  14:18:02   -7.619368     1.5e-01
iter:  30  14:18:05   -7.619143     7.0e-01
iter:  31  14:18:07   -7.618533     2.3e+00
iter:  32  14:18:09   -7.619359     5.4e-02
iter:  33  14:18:11   -7.619386     2.3e-02
iter:  34  14:18:13   -7.619351     1.2e-01
iter:  35  14:18:16   -7.619150     5.9e-01
iter:  36  14:18:18   -7.619326     7.3e-02
iter:  37  14:18:20   -7.619329     6.2e-02
iter:  38  14:18:22   -7.619282     9.7e-02
iter:  39  14:18:24   -7.618587     1.9e+00
iter:  40  14:18:27   -7.619272     1.6e-01
iter:  41  14:18:29   -7.619321     3.6e-02
iter:  42  14:18:31   -7.619288     1.1e-01
iter:  43  14:18:33   -7.619026     8.4e-01
iter:  44  14:18:36   -7.619246     1.5e-01
iter:  45  14:18:38   -7.619298     1.7e-02
iter:  46  14:18:40   -7.619285     4.8e-02
iter:  47  14:18:42   -7.619102     5.8e-01
iter:  48  14:18:44   -7.619197     1.8e-01
iter:  49  14:18:47   -7.619251     2.9e-02
iter:  50  14:18:49   -7.619224     1.1e-01
iter:  51  14:18:51   -7.619219     1.2e-01
iter:  52  14:18:53   -7.617591     4.1e+00
iter:  53  14:18:55   -7.619147     1.8e-01
iter:  54  14:18:58   -7.619216     2.8e-02
iter:  55  14:19:00   -7.618981     5.7e-01
iter:  56  14:19:02   -7.618708     1.1e+00
iter:  57  14:19:04   -7.617525     3.7e+00
iter:  58  14:19:06   -7.618381     5.4e-01
iter:  59  14:19:09   -7.617495     1.5e+00
iter:  60  14:19:11   -7.613503     8.8e+00
iter:  61  14:19:13   -7.608437     1.8e+01
iter:  62  14:19:15   -7.603163     2.6e+01
iter:  63  14:19:18   -7.599491     2.8e+01
iter:  64  14:19:20   -7.607612     5.3e+00
iter:  65  14:19:22   -7.608309     1.9e+00
iter:  66  14:19:24   -7.596578     4.6e+01
iter:  67  14:19:26   -7.595500     4.6e+01
iter:  68  14:19:29   -7.598572     3.6e+01
iter:  69  14:19:31   -7.598387     3.2e+01
iter:  70  14:19:33   -7.607335     2.7e+00
iter:  71  14:19:35   -7.606201     2.9e+00
iter:  72  14:19:37   -7.594815     4.0e+01
iter:  73  14:19:40   -7.603130     1.8e+01
iter:  74  14:19:42   -7.608619     2.4e+00
iter:  75  14:19:44   -7.608714     3.0e+00
iter:  76  14:19:46   -7.608695     4.9e+00
iter:  77  14:19:49   -7.555435     1.6e+02
iter:  78  14:19:51   -7.606789     1.3e+01
iter:  79  14:19:53   -7.611855     3.1e-01
iter:  80  14:19:55   -7.611569     3.9e-01
iter:  81  14:19:57   -7.604100     2.4e+01
iter:  82  14:20:00   -7.593285     5.4e+01
iter:  83  14:20:02   -7.611352     1.7e+00
iter:  84  14:20:04   -7.612169     2.5e-01
iter:  85  14:20:06   -7.610241     7.9e+00
iter:  86  14:20:08   -7.610900     5.6e+00
iter:  87  14:20:11   -7.560498     1.6e+02
iter:  88  14:20:13   -7.611313     6.4e+00
iter:  89  14:20:15   -7.613780     4.3e-01
iter:  90  14:20:17   -7.613910     7.2e-01
iter:  91  14:20:19   -7.611845     2.9e+00
iter:  92  14:20:22   -7.555168     1.5e+02
iter:  93  14:20:24   -7.608208     7.7e+00
iter:  94  14:20:26   -7.611824     4.5e+00
iter:  95  14:20:28   -7.612486     4.5e+00
iter:  96  14:20:31   -7.606412     1.4e+01
iter:  97  14:20:33   -7.521714     2.4e+02
iter:  98  14:20:35   -7.612986     1.9e+00
iter:  99  14:20:37   -7.613714     4.2e-01
iter: 100  14:20:40   -7.612256     2.1e+00
iter: 101  14:20:42   -7.611919     3.8e+00
iter: 102  14:20:44   -7.605143     1.9e+01
iter: 103  14:20:46   -7.611608     1.4e+00
iter: 104  14:20:48   -7.611832     2.3e+00
iter: 105  14:20:50   -7.611186     4.1e+00
iter: 106  14:20:53   -7.601279     3.0e+01
iter: 107  14:20:55   -7.610549     2.7e+00
iter: 108  14:20:57   -7.611919     4.3e-01
iter: 109  14:20:59   -7.611883     9.5e-01
iter: 110  14:21:02   -7.608430     7.2e+00
iter: 111  14:21:04   -7.608846     3.2e+00
iter: 112  14:21:06   -7.608234     3.4e+00
iter: 113  14:21:08   -7.600594     2.1e+01
iter: 114  14:21:10   -7.608640     1.0e+00
iter: 115  14:21:13   -7.608201     2.1e+00
iter: 116  14:21:15   -7.606752     6.1e+00
iter: 117  14:21:17   -7.608414     7.4e-01
iter: 118  14:21:19   -7.607244     1.6e+00
iter: 119  14:21:21   -7.577535     6.1e+01
iter: 120  14:21:24   -7.600097     6.1e+00
iter: 121  14:21:26   -7.602521     2.6e+00
iter: 122  14:21:28   -7.601535     4.1e+00
iter: 123  14:21:30   -7.538159     1.8e+02
iter: 124  14:21:32   -7.592893     1.5e+01
iter: 125  14:21:35   -7.598208     2.7e+00
iter: 126  14:21:37   -7.596544     3.8e+00
iter: 127  14:21:39   -7.587552     1.9e+01
iter: 128  14:21:41   -7.560753     7.3e+01
iter: 129  14:21:44   -7.591748     2.1e+00
iter: 130  14:21:46   -7.592870     2.0e-01
iter: 131  14:21:48   -7.589299     5.5e+00
iter: 132  14:21:50   -7.581323     1.8e+01
iter: 133  14:21:52   -7.581304     3.7e+00
iter: 134  14:21:55   -7.581352     3.0e-01
iter: 135  14:21:57   -7.576714     2.1e+00
iter: 136  14:21:59   -7.565589     3.4e+01
iter: 137  14:22:01   -7.577319     1.9e+00
iter: 138  14:22:03   -7.578153     1.7e-01
iter: 139  14:22:06   -7.577493     2.5e+00
iter: 140  14:22:08   -7.577484     3.2e+00
iter: 141  14:22:10   -7.562968     4.1e+01
iter: 142  14:22:12   -7.578401     1.9e+00
iter: 143  14:22:14   -7.578873     1.3e+00
iter: 144  14:22:17   -7.578392     1.4e+00
iter: 145  14:22:19   -7.570204     2.5e+01
iter: 146  14:22:21   -7.576234     8.3e+00
iter: 147  14:22:23   -7.578814     6.5e-01
iter: 148  14:22:26   -7.578139     2.6e+00
iter: 149  14:22:28   -7.578664     1.1e+00
iter: 150  14:22:30   -7.573109     1.5e+01
iter: 151  14:22:32   -7.578939     8.6e-01
iter: 152  14:22:35   -7.579273     9.1e-02
iter: 153  14:22:38   -7.578812     7.5e-01
iter: 154  14:22:40   -7.578257     1.5e+00
iter: 155  14:22:42   -7.558494     5.6e+01
iter: 156  14:22:44   -7.578054     5.2e-01
iter: 157  14:22:46   -7.578294     5.6e-02
iter: 158  14:22:48   -7.578059     4.4e-01
iter: 159  14:22:50   -7.577941     1.9e-01
iter: 160  14:22:52   -7.577349     5.2e-01
iter: 161  14:22:55   -7.577461     3.3e-02
iter: 162  14:22:57   -7.577195     1.7e-01
iter: 163  14:22:59   -7.576921     3.2e-01
iter: 164  14:23:01   -7.575660     2.4e+00
iter: 165  14:23:03   -7.576586     4.9e-02
iter: 166  14:23:05   -7.576633     5.9e-02
iter: 167  14:23:07   -7.576578     3.2e-02
iter: 168  14:23:10   -7.575833     1.6e+00
iter: 169  14:23:12   -7.576251     2.0e-01
iter: 170  14:23:14   -7.576089     7.9e-02
iter: 171  14:23:16   -7.575814     1.4e-01
iter: 172  14:23:18   -7.574891     1.6e+00
iter: 173  14:23:20   -7.575161     4.5e-02
iter: 174  14:23:22   -7.575286     3.0e-02
iter: 175  14:23:24   -7.575370     4.4e-02
iter: 176  14:23:27   -7.575120     2.8e-01
iter: 177  14:23:29   -7.575004     4.5e-02
iter: 178  14:23:31   -7.574675     2.6e-02
iter: 179  14:23:33   -7.574406     1.4e-01
iter: 180  14:23:35   -7.574089     2.0e-01
iter: 181  14:23:37   -7.574217     1.4e-02
iter: 182  14:23:39   -7.574282     1.1e-02
iter: 183  14:23:41   -7.574325     2.2e-02
iter: 184  14:23:44   -7.573938     1.2e+00
iter: 185  14:23:46   -7.574335     2.8e-02
iter: 186  14:23:48   -7.574333     3.9e-03
iter: 187  14:23:50   -7.574269     4.8e-02
iter: 188  14:23:52   -7.574219     6.7e-02
iter: 189  14:23:54   -7.574039     2.7e-01
iter: 190  14:23:56   -7.573570     1.0e+00
iter: 191  14:23:59   -7.574010     1.3e-02
iter: 192  14:24:01   -7.574018     3.1e-03
iter: 193  14:24:03   -7.573960     5.5e-02
iter: 194  14:24:05   -7.573897     6.5e-02
iter: 195  14:24:07   -7.573843     9.7e-03
iter: 196  14:24:09   -7.573823     7.5e-03
iter: 197  14:24:11   -7.573768     3.6e-03
iter: 198  14:24:14   -7.573645     2.9e-01
iter: 199  14:24:16   -7.573741     1.9e-02
iter: 200  14:24:18   -7.573750     1.2e-02
iter: 201  14:24:20   -7.573753     3.1e-02
iter: 202  14:24:22   -7.573751     5.1e-02
iter: 203  14:24:24   -7.573745     5.1e-02
iter: 204  14:24:26   -7.573765     6.8e-03
iter: 205  14:24:28   -7.573769     3.0e-03
iter: 206  14:24:31   -7.573767     3.1e-03
iter: 207  14:24:33   -7.573750     4.4e-02
iter: 208  14:24:35   -7.573749     3.8e-02
iter: 209  14:24:37   -7.573764     2.4e-03
iter: 210  14:24:39   -7.573766     3.5e-03
iter: 211  14:24:41   -7.573767     4.9e-03
iter: 212  14:24:43   -7.573733     8.9e-02
iter: 213  14:24:46   -7.573762     8.5e-03
iter: 214  14:24:48   -7.573764     1.6e-03
iter: 215  14:24:50   -7.573761     6.6e-03
iter: 216  14:24:52   -7.573758     1.4e-02
iter: 217  14:24:54   -7.573740     5.2e-02
iter: 218  14:24:56   -7.573759     2.0e-03
iter: 219  14:24:58   -7.573760     9.1e-04
iter: 220  14:25:00   -7.573753     1.5e-02
iter: 221  14:25:03   -7.573744     2.5e-02
iter: 222  14:25:05   -7.573741     1.5e-02
iter: 223  14:25:07   -7.573737     5.2e-03
iter: 224  14:25:09   -7.573742     8.6e-04
iter: 225  14:25:11   -7.573742     8.9e-04
iter: 226  14:25:13   -7.573738     6.9e-03
iter: 227  14:25:15   -7.573723     3.9e-02
iter: 228  14:25:18   -7.573738     7.0e-04
iter: 229  14:25:20   -7.573738     3.4e-04

Unoccupied orbitals converged after 229 iterations

Converged after 43 iterations.

Dipole moment: (0.001477, 0.000183, -0.291116) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.414598)
   1 C  ( 0.000000,  0.000000,  0.299745)
   2 H  ( 0.000000,  0.000000, -0.071221)
   3 H  ( 0.000000,  0.000000, -0.067742)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +17.690482
Potential:      -17.378792
External:        +0.000000
XC:             -19.342586
Entropy (-ST):   +0.000000
Local:           +0.351792
SIC:             +3.480698
--------------------------
Free energy:    -15.198406
Extrapolated:   -15.198406

Spin contamination: 0.957230 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.93845    1.00000    -35.28232    1.00000
    1    -21.65415    1.00000    -22.29726    1.00000
    2    -18.20594    1.00000    -19.83502    1.00000
    3    -17.27064    1.00000    -18.82136    1.00000
    4    -16.78087    1.00000    -16.85496    1.00000
    5     -8.33578    1.00000    -14.74249    1.00000
    6     -6.12446    0.00000     -1.54859    0.00000
    7     -0.42768    0.00000     -0.25234    0.00000
    8      0.23360    0.00000      0.27766    0.00000
    9      0.24811    0.00000      0.29420    0.00000
   10      0.30451    0.00000      0.47908    0.00000
   11      0.55376    0.00000      0.59974    0.00000
   12      0.67138    0.00000      0.67904    0.00000
   13      0.69451    0.00000      0.74145    0.00000
   14      0.71633    0.00000      0.75836    0.00000
   15      0.75944    0.00000      0.80569    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
    5    -27.57978    1.00000    0    -27.51643    1.00000
    0    -23.15079    1.00000    3    -20.96588    1.00000
    3    -18.69106    1.00000    5    -20.27999    1.00000
    1    -17.93237    1.00000    4    -20.27161    1.00000
    2    -17.17392    1.00000    2    -19.41295    1.00000
    4    -12.65790    1.00000    1    -19.38657    1.00000
    6     -6.05007    0.00000    6     -1.52367    0.00000
    7     -0.41869    0.00000    7     -0.23775    0.00000
    8      0.23393    0.00000    8      0.27858    0.00000
    9      0.25288    0.00000    9      0.29597    0.00000
   10      0.25634    0.00000   10      0.45539    0.00000
   11      0.56067    0.00000   11      0.60515    0.00000
   12      0.66958    0.00000   12      0.67853    0.00000
   14      0.67935    0.00000   15      0.74490    0.00000
   15      0.69870    0.00000   14      0.76010    0.00000
   13      0.74681    0.00000   13      0.77708    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.376807 -11.764042  -0.387235    1.000  1.000
band:   1    8.003014  -8.252527  -0.249513    1.000  1.000
band:   2    7.795231  -8.058004  -0.262773    1.000  1.000
band:   3   11.008362 -11.393441  -0.385079    1.000  1.000
band:   4    6.720935  -7.122329  -0.401394    1.000  1.000
band:   5   11.569264 -11.833829  -0.264565    1.000  1.000
---------------------------------------------------------
Total       56.473612 -58.424172  -1.950560


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.276475 -11.510323  -0.233848    1.000  1.000
band:   1    9.596810  -9.703379  -0.106570    1.000  1.000
band:   2    9.601606  -9.707423  -0.105817    1.000  1.000
band:   3   11.111900 -11.491716  -0.379816    1.000  1.000
band:   4   10.269831 -10.621883  -0.352053    1.000  1.000
band:   5   10.272735 -10.624770  -0.352035    1.000  1.000
---------------------------------------------------------
Total       62.129357 -63.659495  -1.530138


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            2.756     0.003   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:                           0.087     0.087   0.0% |
 Hartree integrate/restrict:            0.136     0.136   0.0% |
 Initialize Hamiltonian:                0.000     0.000   0.0% |
 Poisson:                               0.600     0.037   0.0% |
  Communicate from 1D:                  0.078     0.078   0.0% |
  Communicate from 2D:                  0.198     0.198   0.0% |
  Communicate to 1D:                    0.061     0.061   0.0% |
  Communicate to 2D:                    0.134     0.134   0.0% |
  FFT 1D:                               0.026     0.026   0.0% |
  FFT 2D:                               0.066     0.066   0.0% |
 XC 3D grid:                            1.903     1.903   0.0% |
 vbar:                                  0.025     0.025   0.0% |
LCAO initialization:                    2.226     1.535   0.0% |
 LCAO eigensolver:                      0.433     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.312     0.312   0.0% |
  Orbital Layouts:                      0.117     0.117   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.050     0.050   0.0% |
 Set positions (LCAO WFS):              0.208     0.205   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                           5539.384     2.260   0.0% |
 Apply hamiltonian:                     0.377     0.377   0.0% |
 Direct Minimisation step:           5521.061    49.797   0.9% |
  Get Search Direction:               467.172   467.172   8.4% |--|
  Gradient unoccupied orbitals:       127.494    47.182   0.8% |
   Apply hamiltonian:                  52.351    52.351   0.9% |
   Orthonormalize:                     27.961     0.088   0.0% |
    calc_s_matrix:                      5.844     5.844   0.1% |
    inverse-cholesky:                   2.132     2.132   0.0% |
    projections:                        0.042     0.042   0.0% |
    rotate_psi_s:                      19.856    19.856   0.4% |
  Inner loop:                        4870.301   110.176   2.0% ||
   Density:                             0.646     0.000   0.0% |
    Atomic density matrices:            0.115     0.115   0.0% |
    Mix:                                0.437     0.437   0.0% |
    Multipole moments:                  0.002     0.002   0.0% |
    Pseudo density:                     0.093     0.093   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:             3749.664    35.238   0.6% |
    KS e/g grid calculations:         201.126    14.008   0.3% |
     Apply hamiltonian:               187.119   187.119   3.3% ||
    SIC e/g grid calculations:       3484.476    46.304   0.8% |
     Get Pseudo Potential:           2620.056  2620.056  46.9% |------------------|
     PAW:                             818.116   818.116  14.6% |-----|
    Unitary gradients:                 28.824    28.824   0.5% |
   Hamiltonian:                         9.402     0.011   0.0% |
    Atomic:                             0.001     0.001   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.014     0.014   0.0% |
    Communicate:                        0.295     0.295   0.0% |
    Hartree integrate/restrict:         0.322     0.322   0.0% |
    New Kinetic Energy:                 0.894     0.894   0.0% |
    Poisson:                            1.660     0.073   0.0% |
     Communicate from 1D:               0.324     0.324   0.0% |
     Communicate from 2D:               0.255     0.255   0.0% |
     Communicate to 1D:                 0.231     0.231   0.0% |
     Communicate to 2D:                 0.356     0.356   0.0% |
     FFT 1D:                            0.141     0.141   0.0% |
     FFT 2D:                            0.279     0.279   0.0% |
    XC 3D grid:                         6.175     6.175   0.1% |
    vbar:                               0.029     0.029   0.0% |
   Unitary matrix:                      0.330     0.330   0.0% |
   Update Kohn-Sham energy:          1000.082     0.027   0.0% |
    Density:                           58.323     0.017   0.0% |
     Atomic density matrices:          10.000    10.000   0.2% |
     Mix:                              35.285    35.285   0.6% |
     Multipole moments:                 0.686     0.686   0.0% |
     Pseudo density:                   12.334    12.322   0.2% |
      Symmetrize density:               0.013     0.013   0.0% |
    Hamiltonian:                      941.731     1.442   0.0% |
     Atomic:                            0.139     0.137   0.0% |
      XC Correction:                    0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:     0.159     0.159   0.0% |
     Communicate:                      30.957    30.957   0.6% |
     Hartree integrate/restrict:       31.792    31.792   0.6% |
     New Kinetic Energy:               71.413    71.413   1.3% ||
     Poisson:                         158.465     6.345   0.1% |
      Communicate from 1D:             26.212    26.212   0.5% |
      Communicate from 2D:             22.573    22.573   0.4% |
      Communicate to 1D:               25.880    25.880   0.5% |
      Communicate to 2D:               32.218    32.218   0.6% |
      FFT 1D:                          16.935    16.935   0.3% |
      FFT 2D:                          28.303    28.303   0.5% |
     XC 3D grid:                      643.459   643.459  11.5% |----|
     vbar:                              3.905     3.905   0.1% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                       6.298     0.019   0.0% |
   calc_s_matrix:                       1.123     1.123   0.0% |
   inverse-cholesky:                    1.436     1.436   0.0% |
   projections:                         0.009     0.009   0.0% |
   rotate_psi_s:                        3.711     3.711   0.1% |
 Inner loop:                           11.252     0.983   0.0% |
  Energy and gradients:                 8.495     0.058   0.0% |
   KS e/g grid calculations:            0.369     0.025   0.0% |
    Apply hamiltonian:                  0.345     0.345   0.0% |
   SIC e/g grid calculations:           8.001     0.125   0.0% |
    Get Pseudo Potential:               5.825     5.825   0.1% |
    PAW:                                2.051     2.051   0.0% |
   Unitary gradients:                   0.067     0.067   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.773     0.000   0.0% |
   Density:                             0.111     0.000   0.0% |
    Atomic density matrices:            0.024     0.024   0.0% |
    Mix:                                0.070     0.070   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.018     0.018   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.661     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:                        0.060     0.060   0.0% |
    Hartree integrate/restrict:         0.056     0.056   0.0% |
    New Kinetic Energy:                 0.131     0.131   0.0% |
    Poisson:                            0.305     0.012   0.0% |
     Communicate from 1D:               0.062     0.062   0.0% |
     Communicate from 2D:               0.040     0.040   0.0% |
     Communicate to 1D:                 0.042     0.042   0.0% |
     Communicate to 2D:                 0.069     0.069   0.0% |
     FFT 1D:                            0.034     0.034   0.0% |
     FFT 2D:                            0.047     0.047   0.0% |
    XC 3D grid:                         1.098     1.098   0.0% |
    vbar:                               0.008     0.008   0.0% |
 Orthonormalize:                        0.408     0.000   0.0% |
  Orthonormalize:                       0.408     0.000   0.0% |
   calc_s_matrix:                       0.026     0.026   0.0% |
   inverse-cholesky:                    0.259     0.259   0.0% |
   projections:                         0.013     0.013   0.0% |
   rotate_psi_s:                        0.110     0.110   0.0% |
 SIC e/g grid calculations:             4.027     0.109   0.0% |
  Get Pseudo Potential:                 2.874     2.874   0.1% |
  PAW:                                  1.044     1.044   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 43.786    43.786   0.8% |
--------------------------------------------------------------
Total:                                         5588.153 100.0%

Memory usage: 2.14 GiB
Date: Sat Aug 26 14:25:39 2023
