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

User:   aes38@compute-83
Date:   Sat Aug 26 12:53:43 2023
Arch:   x86_64
Pid:    797457
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/sixthext
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/sixthext/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: 334.62 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: 395.68 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 13:41:35    -7.174887  +1.89  -14.82c   +0.0000
iter:   2 13:54:12    -8.262674  +1.54  -15.40c   -0.0000
iter:   3 14:10:44    -8.505798  +1.29  -15.57c   +0.0000
iter:   4 14:22:33    -8.829787  +1.23  -15.26c   +0.0000
iter:   5 14:33:58    -8.476947  +1.41  -15.41c   +0.0000
iter:   6 14:43:57    -8.959009  +1.16  -15.02c   -0.0000
iter:   7 15:45:32    -9.266641  +0.16  -2.05    +0.0000
iter:   8 16:31:25    -9.165143  +0.21  -4.87c   -0.0000
iter:   9 17:23:21    -9.252973  +0.13  -3.22    -0.0000
iter:  10 17:37:52    -9.276857  -0.20  -4.24c   +0.0000
iter:  11 17:40:07    -9.295429  +0.06  -2.71    +0.0000
iter:  12 17:43:58    -8.347927  +1.51  -14.57c   -0.0000
iter:  13 17:50:19    -8.912634  +0.74  -5.66c   -0.0000
iter:  14 17:51:49    -9.013883  -0.19  -4.36c   -0.0000
iter:  15 17:54:33    -9.001507  +0.37  -15.02c   +0.0000
iter:  16 17:56:43    -9.100124  +0.90  -15.11c   -0.0000
iter:  17 17:59:12    -8.914302  +1.17  -15.35c   +0.0000
iter:  18 18:04:40    -9.098816  +0.45  -2.65    -0.0000
iter:  19 18:07:53    -9.050395  +0.77  -14.78c   +0.0000
iter:  20 18:10:14    -9.063276  +1.23  -15.30c   -0.0000
iter:  21 18:15:53    -9.223499  +0.65  -15.57c   +0.0000
iter:  22 18:19:22    -9.221938  +0.68  -15.52c   -0.0000
iter:  23 18:21:27    -8.990493  +0.87  -15.45c   +0.0000
iter:  24 18:28:35    -9.028470  -0.44  -2.77    +0.0000
iter:  25 18:33:51    -9.218959  +0.35  -1.96    +0.0000
iter:  26 18:36:35    -9.181108  +0.63  -14.78c   +0.0000
iter:  27 18:38:44    -8.974383  +1.06  -15.32c   +0.0000
iter:  28 18:43:35    -9.019145  +0.53  -4.82c   +0.0000
iter:  29 18:45:02    -9.032455  -0.04  -4.01c   +0.0000
iter:  30 18:47:05    -9.038968  -0.67  -5.10c   +0.0000
iter:  31 18:48:34    -9.039799  -0.46  -5.22c   +0.0000
iter:  32 18:49:54    -9.000801  +0.98  -5.06c   +0.0000
iter:  33 18:51:32    -9.042557  -1.23  -4.91c   +0.0000
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iter: 282 15:10:08    -9.285216  +1.23  -15.22c   +0.0000
iter: 283 15:13:47    -9.047327  +1.24  -15.38c   -0.0000
iter: 284 15:16:19    -8.974403  +1.95  -15.57c   -0.0000
iter: 285 15:33:48    -9.275621  +0.71  -2.00    +0.0000
iter: 286 15:42:23    -9.308016  -0.34  -1.94    +0.0000
iter: 287 15:45:21    -9.062654  +1.78  -14.82c   -0.0000
iter: 288 15:59:02    -9.105010  +1.07  -2.00    -0.0000
iter: 289 16:04:22    -9.342371  +1.26  -14.90c   -0.0000
iter: 290 16:08:17    -9.218902  +1.34  -15.46c   -0.0000
iter: 291 16:24:48    -9.311082  -0.55  -1.89    -0.0000
iter: 292 16:29:39    -9.255091  +1.18  -14.94c   +0.0000
iter: 293 16:31:49    -9.245277  +0.92  -15.20c   -0.0000
iter: 294 16:49:08    -9.297783  -0.26  -1.97    +0.0000
iter: 295 16:51:41    -9.291577  +0.12  -2.68    -0.0000
iter: 296 16:58:28    -9.046039  +1.23  -2.93    -0.0000
iter: 297 17:22:46    -9.311212  -0.20  -2.15    -0.0000
iter: 298 17:28:31    -9.313375  -0.41  -3.46    -0.0000
iter: 299 17:40:32    -9.311818c -0.93  -1.87    -0.0000
iter: 300 17:52:33    -9.313231c -0.10  -2.04    +0.0000
iter: 301 18:16:26    -9.307895c -0.55  -1.93    -0.0000
iter: 302 18:34:45    -9.324862  -0.84  -4.52c   -0.0000
iter: 303 18:37:53    -9.325688  -0.68  -4.03c   -0.0000
iter: 304 18:40:28    -9.326239c -0.39  -3.80    -0.0000
iter: 305 18:46:08    -9.308691  +0.18  -15.02c   +0.0000
iter: 306 18:49:14    -9.295050  +0.38  -15.22c   +0.0000
iter: 307 18:51:22    -9.251457  +1.09  -15.05c   +0.0000
iter: 308 18:53:41    -9.153717  +1.57  -15.19c   -0.0000
iter: 309 19:00:04    -9.286545  +0.68  -2.00    -0.0000
iter: 310 19:02:56    -9.281955  +0.69  -14.64c   -0.0000
iter: 311 19:06:10    -9.290345  +0.55  -15.41c   +0.0000
iter: 312 19:08:22    -9.205373  +1.32  -15.35c   -0.0000
iter: 313 19:11:57    -8.759050  +1.97  -15.33c   +0.0000
iter: 314 19:16:45    -9.016275  +1.42  -2.44    +0.0000
iter: 315 19:34:22    -9.312515  +0.11  -4.33c   -0.0000
iter: 316 19:39:09    -9.317613  -0.51  -2.22    -0.0000
iter: 317 19:43:00    -9.294499  +0.42  -14.88c   -0.0000
iter: 318 19:47:22    -9.279361  +0.87  -15.49c   +0.0000
iter: 319 19:50:24    -9.223904  +1.30  -15.32c   +0.0000
iter: 320 19:52:42    -8.992897  +1.87  -15.10c   +0.0000
iter: 321 19:54:49    -8.392616  +2.35  -15.36c   -0.0000
iter: 322 19:57:27    -6.237302  +2.88  -15.40c   +0.0000
iter: 323 20:00:15     0.193351  +3.37  -14.91c   -0.0000
iter: 324 20:02:36    22.150242  +3.89  -15.17c   +0.0000
iter: 325 20:06:37    97.628862  +4.40  -15.38c   +0.0000
iter: 326 20:09:24   165.553329  +4.59  -15.17c   -0.0000
iter: 327 20:12:56    89.336230  +4.33  -15.46c   +0.0000
iter: 328 20:15:16    44.990490  +4.07  -15.36c   -0.0000
iter: 329 20:19:48     8.583446  +3.59  -15.27c   -0.0000
iter: 330 20:22:30    -6.422634  +2.76  -15.31c   +0.0000
iter: 331 20:35:20    -7.232491  +2.69  -15.21c   +0.0000
iter: 332 20:38:47    -9.117409  +1.60  -15.04c   +0.0000
iter: 333 20:42:28    -8.908171  +1.91  -15.35c   -0.0000
iter: 334 20:45:02    -8.863154  +2.03  -14.96c   +0.0000
iter: 335 20:49:46    -4.635755  +3.00  -15.25c   +0.0000
iter: 336 20:52:24    -2.748419  +3.16  -14.97c   -0.0000
iter: 337 21:00:45   196.790843  +4.66  -15.32c   -0.0000
iter: 338 21:03:28   146.869140  +4.52  -15.56c   -0.0000
iter: 339 21:07:15    99.760697  +4.36  -15.29c   -0.0000
iter: 340 21:12:06   370.870668  +4.90  -15.33c   +0.0000
iter: 341 21:37:26   184.939525  +4.43  -2.34    +0.0000
iter: 342 21:50:55    18.479545  +3.47  -2.10    +0.0000
iter: 343 22:05:20    39.916936  +4.11  -15.03c   -0.0000
iter: 344 22:11:28     5.913191  +3.30  -15.22c   +0.0000
iter: 345 22:15:54    -4.521217  +2.98  -14.86c   -0.0000
iter: 346 22:21:12    -6.220190  +1.87  -14.57c   +0.0000
iter: 347 22:47:14   -17.407011  +1.56  -3.03    -0.0000
iter: 348 22:59:47   -17.626974  +1.45  -3.97    -0.0000
iter: 349 23:09:20   -18.288004  +0.69  -5.71c   -0.0000
iter: 350 23:16:07   -18.238759  +1.47  -4.80c   +0.0000
iter: 351 23:20:50   -18.383922  +1.16  -5.98c   -0.0000
iter: 352 23:25:58   -18.524183  +0.09  -4.86c   -0.0000
iter: 353 23:29:44   -18.524839  +0.31  -6.18c   -0.0000
iter: 354 23:32:32   -18.531986  -0.31  -5.65c   -0.0000
iter: 355 23:35:29   -18.534929  -1.24  -5.40c   -0.0000
iter: 356 23:38:43   -18.535510c -1.82  -4.78c   -0.0000
iter: 357 23:41:30   -18.535584c -2.06  -5.04c   -0.0000
iter: 358 23:43:38   -18.535625c -2.01  -4.94c   -0.0000
iter: 359 23:46:01   -18.535611c -1.70  -5.15c   -0.0000
iter: 360 23:47:49   -18.535694c -3.43  -5.64c   -0.0000
iter: 361 23:48:40   -18.535696c -3.79  -5.48c   -0.0000
iter: 362 23:49:39   -18.535697c -3.82  -4.85c   -0.0000
iter: 363 23:50:33   -18.535696c -3.25  -5.81c   -0.0000
iter: 364 23:51:24   -18.535698c -5.09  -5.10c   -0.0000
iter: 365 23:51:38   -18.535698c -5.70  -6.03c   -0.0000
iter: 366 23:51:52   -18.535698c -5.21  -5.85c   -0.0000
iter: 367 23:52:07   -18.535698c -5.36  -5.79c   -0.0000
iter: 368 23:52:21   -18.535698c -6.01c -6.24c   -0.0000

Occupied states converged after 398 KS and 510 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  23:52:24   -2.770914     1.5e+02
iter:   2  23:52:25   -2.852118     6.7e+01
iter:   3  23:52:27   -2.983833     5.3e+01
iter:   4  23:52:29   -3.010495     9.3e+01
iter:   5  23:52:32   -2.989693     9.0e+01
iter:   6  23:52:34   -3.031489     6.5e+01
iter:   7  23:52:36   -3.100779     5.2e+01
iter:   8  23:52:38   -3.168875     2.2e+01
iter:   9  23:52:40   -3.210100     7.1e+01
iter:  10  23:52:42   -3.254718     2.9e+01
iter:  11  23:52:44   -3.283907     1.2e+01
iter:  12  23:52:46   -3.289139     6.7e+00
iter:  13  23:52:48   -3.257704     1.2e+02
iter:  14  23:52:50   -3.280720     2.7e+01
iter:  15  23:52:53   -3.290059     2.4e+01
iter:  16  23:52:55   -3.286321     3.1e+01
iter:  17  23:52:57   -3.316901     3.1e+00
iter:  18  23:52:59   -3.328561     6.8e-01
iter:  19  23:53:01   -3.337464     1.6e+00
iter:  20  23:53:03   -3.310492     8.0e+01
iter:  21  23:53:05   -3.337326     1.8e+00
iter:  22  23:53:07   -3.339128     4.9e+00
iter:  23  23:53:09   -3.341551     4.0e-01
iter:  24  23:53:11   -3.335178     4.5e+00
iter:  25  23:53:13   -3.331203     1.6e+01
iter:  26  23:53:15   -3.336269     6.4e+00
iter:  27  23:53:18   -3.339797     2.1e-01
iter:  28  23:53:20   -3.339664     4.6e-01
iter:  29  23:53:22   -3.338292     6.5e-01
iter:  30  23:53:24   -3.333879     1.0e+01
iter:  31  23:53:26   -3.337048     1.2e+00
iter:  32  23:53:28   -3.336620     1.4e+00
iter:  33  23:53:30   -3.336131     1.9e+00
iter:  34  23:53:32   -3.335451     4.4e+00
iter:  35  23:53:34   -3.293489     1.2e+02
iter:  36  23:53:37   -3.336237     2.2e+00
iter:  37  23:53:39   -3.337359     1.7e-01
iter:  38  23:53:41   -3.338152     1.2e-01
iter:  39  23:53:43   -3.338336     1.0e+00
iter:  40  23:53:46   -3.337137     5.5e+00
iter:  41  23:53:48   -3.338485     1.2e+00
iter:  42  23:53:50   -3.338772     1.0e-01
iter:  43  23:53:52   -3.338188     1.5e-01
iter:  44  23:53:54   -3.336221     3.3e-01
iter:  45  23:53:56   -3.318637     2.8e+01
iter:  46  23:53:58   -3.330755     9.5e-01
iter:  47  23:54:00   -3.333815     1.5e-01
iter:  48  23:54:02   -3.333944     1.7e-01
iter:  49  23:54:04   -3.329502     5.2e+00
iter:  50  23:54:06   -3.325187     1.8e+00
iter:  51  23:54:08   -3.329309     3.0e-01
iter:  52  23:54:10   -3.330100     7.5e-02
iter:  53  23:54:12   -3.325761     3.8e-01
iter:  54  23:54:14   -3.315520     3.6e+00
iter:  55  23:54:16   -3.315614     3.8e-01
iter:  56  23:54:18   -3.313718     2.3e-01
iter:  57  23:54:20   -3.309274     1.3e-01
iter:  58  23:54:22   -3.298413     1.8e+00
iter:  59  23:54:24   -3.297355     1.3e-01
iter:  60  23:54:26   -3.298623     3.2e-02
iter:  61  23:54:28   -3.296305     1.4e-01
iter:  62  23:54:30   -3.290251     2.8e-01
iter:  63  23:54:32   -3.283370     1.8e+00
iter:  64  23:54:34   -3.268033     2.0e+01
iter:  65  23:54:36   -3.281581     5.2e-01
iter:  66  23:54:38   -3.283567     1.3e-01
iter:  67  23:54:40   -3.284079     4.4e-01
iter:  68  23:54:42   -3.282814     1.2e+00
iter:  69  23:54:44   -3.274539     1.5e+01
iter:  70  23:54:47   -3.278905     1.0e+00
iter:  71  23:54:48   -3.278703     3.2e-01
iter:  72  23:54:50   -3.275238     1.6e+00
iter:  73  23:54:53   -3.269784     3.3e+00
iter:  74  23:54:55   -3.259825     4.5e+00
iter:  75  23:54:57   -3.263643     7.3e-01
iter:  76  23:54:59   -3.265125     1.7e-01
iter:  77  23:55:01   -3.263521     3.6e-01
iter:  78  23:55:03   -3.259335     4.5e-01
iter:  79  23:55:05   -3.248668     6.6e+00
iter:  80  23:55:07   -3.249906     8.2e-01
iter:  81  23:55:09   -3.248518     1.8e-01
iter:  82  23:55:11   -3.242976     5.0e-01
iter:  83  23:55:13   -3.236077     9.7e-01
iter:  84  23:55:15   -3.222789     1.1e+01
iter:  85  23:55:17   -3.227979     5.8e-01
iter:  86  23:55:20   -3.228740     1.4e-01
iter:  87  23:55:22   -3.225576     9.9e-01
iter:  88  23:55:24   -3.220515     8.2e-01
iter:  89  23:55:26   -3.206703     1.3e+01
iter:  90  23:55:28   -3.212240     5.7e-01
iter:  91  23:55:30   -3.212916     1.5e-01
iter:  92  23:55:32   -3.209314     1.0e+00
iter:  93  23:55:34   -3.201177     1.4e+00
iter:  94  23:55:37   -3.193192     6.4e+00
iter:  95  23:55:39   -3.190541     1.0e+00
iter:  96  23:55:41   -3.186420     3.7e-01
iter:  97  23:55:43   -3.181183     7.3e-01
iter:  98  23:55:45   -3.178134     6.6e-01
iter:  99  23:55:47   -3.178905     1.2e+00
iter: 100  23:55:49   -3.179675     6.6e+00
iter: 101  23:55:51   -3.182879     1.6e-01
iter: 102  23:55:53   -3.183607     2.6e-02
iter: 103  23:55:55   -3.185387     1.9e-01
iter: 104  23:55:57   -3.188067     5.3e-01
iter: 105  23:55:59   -3.189518     1.7e+01
iter: 106  23:56:01   -3.195255     2.5e-01
iter: 107  23:56:03   -3.195032     6.0e-02
iter: 108  23:56:05   -3.195579     1.9e-01
iter: 109  23:56:07   -3.196670     2.3e-01
iter: 110  23:56:10   -3.190585     2.2e+01
iter: 111  23:56:12   -3.197831     1.9e+00
iter: 112  23:56:14   -3.198736     1.2e-01
iter: 113  23:56:16   -3.198575     2.6e-01
iter: 114  23:56:18   -3.197905     2.3e-01
iter: 115  23:56:20   -3.193511     3.4e+00
iter: 116  23:56:22   -3.192410     5.2e-01
iter: 117  23:56:24   -3.191989     4.9e-01
iter: 118  23:56:26   -3.187816     2.9e+00
iter: 119  23:56:28   -3.185261     3.4e+00
iter: 120  23:56:30   -3.186850     7.4e-01
iter: 121  23:56:32   -3.185901     4.0e-01
iter: 122  23:56:34   -3.183714     3.5e-01
iter: 123  23:56:37   -3.176815     9.8e+00
iter: 124  23:56:39   -3.181223     3.2e-01
iter: 125  23:56:41   -3.181710     5.9e-02
iter: 126  23:56:43   -3.181774     9.1e-02
iter: 127  23:56:45   -3.181358     1.6e-01
iter: 128  23:56:47   -3.179723     3.5e+00
iter: 129  23:56:50   -3.180782     1.4e-01
iter: 130  23:56:52   -3.181057     6.4e-02
iter: 131  23:56:54   -3.181019     1.9e-01
iter: 132  23:56:56   -3.180809     5.2e-01
iter: 133  23:56:58   -3.180939     1.9e-01
iter: 134  23:57:00   -3.180575     1.9e-01
iter: 135  23:57:02   -3.180390     1.5e-01
iter: 136  23:57:04   -3.177550     4.3e+00
iter: 137  23:57:06   -3.178927     1.2e-01
iter: 138  23:57:08   -3.179201     1.1e-01
iter: 139  23:57:10   -3.178777     8.4e-01
iter: 140  23:57:12   -3.176505     5.9e+00
iter: 141  23:57:14   -3.178178     6.2e-01
iter: 142  23:57:16   -3.178288     3.5e-01
iter: 143  23:57:18   -3.177479     1.2e+00
iter: 144  23:57:20   -3.176831     7.1e-01
iter: 145  23:57:22   -3.164833     2.9e+01
iter: 146  23:57:24   -3.176304     3.3e-01
iter: 147  23:57:26   -3.176958     8.1e-02
iter: 148  23:57:28   -3.176996     5.2e-01
iter: 149  23:57:30   -3.174718     1.1e+00
iter: 150  23:57:32   -3.167013     6.5e+00
iter: 151  23:57:34   -3.169192     2.9e-01
iter: 152  23:57:36   -3.167627     1.3e+00
iter: 153  23:57:38   -3.164707     1.0e+00
iter: 154  23:57:40   -3.155441     1.1e+01
iter: 155  23:57:42   -3.159992     3.9e-01
iter: 156  23:57:44   -3.161154     9.8e-02
iter: 157  23:57:46   -3.160481     3.0e-01
iter: 158  23:57:48   -3.158348     2.4e+00
iter: 159  23:57:50   -3.155524     1.2e+00
iter: 160  23:57:52   -3.155675     1.6e-01
iter: 161  23:57:54   -3.154324     3.9e-01
iter: 162  23:57:56   -3.152097     1.9e+00
iter: 163  23:57:58   -3.150321     4.4e-01
iter: 164  23:58:00   -3.150103     4.5e-01
iter: 165  23:58:02   -3.149887     2.2e-01
iter: 166  23:58:04   -3.149040     1.7e+00
iter: 167  23:58:06   -3.149860     1.6e-01
iter: 168  23:58:08   -3.150221     1.9e-01
iter: 169  23:58:10   -3.150520     1.8e-01
iter: 170  23:58:12   -3.150783     6.4e-01
iter: 171  23:58:14   -3.151064     1.5e-01
iter: 172  23:58:16   -3.151116     9.3e-02
iter: 173  23:58:18   -3.151018     2.7e-01
iter: 174  23:58:20   -3.150941     3.7e-01
iter: 175  23:58:22   -3.150720     8.2e-01
iter: 176  23:58:24   -3.151020     1.9e-01
iter: 177  23:58:26   -3.150990     2.6e-01
iter: 178  23:58:28   -3.150341     2.7e+00
iter: 179  23:58:30   -3.151234     5.8e-01
iter: 180  23:58:32   -3.151531     1.3e-01
iter: 181  23:58:34   -3.151680     1.3e-01
iter: 182  23:58:36   -3.151496     1.8e+00
iter: 183  23:58:38   -3.151949     3.1e-01
iter: 184  23:58:41   -3.152172     1.1e-01
iter: 185  23:58:43   -3.152359     8.4e-02
iter: 186  23:58:45   -3.152502     6.4e-02
iter: 187  23:58:47   -3.152014     1.3e+00
iter: 188  23:58:49   -3.152538     1.3e-01
iter: 189  23:58:51   -3.152613     9.8e-02
iter: 190  23:58:53   -3.152533     2.7e-01
iter: 191  23:58:55   -3.152548     8.8e-01
iter: 192  23:58:57   -3.152706     1.2e+00
iter: 193  23:58:59   -3.153245     6.7e-02
iter: 194  23:59:01   -3.153370     3.4e-02
iter: 195  23:59:03   -3.153663     3.5e-02
iter: 196  23:59:05   -3.153063     2.2e+00
iter: 197  23:59:07   -3.153779     1.1e-01
iter: 198  23:59:09   -3.153825     7.4e-03
iter: 199  23:59:11   -3.153788     6.9e-02
iter: 200  23:59:13   -3.153755     6.8e-02
iter: 201  23:59:15   -3.153583     3.6e-01
iter: 202  23:59:17   -3.153720     9.5e-03
iter: 203  23:59:19   -3.153731     3.8e-03
iter: 204  23:59:21   -3.153739     4.4e-03
iter: 205  23:59:23   -3.153734     1.9e-02
iter: 206  23:59:25   -3.153705     3.1e-02
iter: 207  23:59:27   -3.153695     1.6e-02
iter: 208  23:59:30   -3.153676     2.2e-02
iter: 209  23:59:31   -3.153598     3.8e-02
iter: 210  23:59:33   -3.153553     1.9e-02
iter: 211  23:59:36   -3.153575     4.8e-03
iter: 212  23:59:38   -3.153584     5.3e-03
iter: 213  23:59:40   -3.153576     5.5e-03
iter: 214  23:59:42   -3.153447     2.2e-01
iter: 215  23:59:44   -3.153520     6.4e-03
iter: 216  23:59:46   -3.153512     5.4e-03
iter: 217  23:59:48   -3.153462     1.3e-02
iter: 218  23:59:50   -3.153356     5.6e-02
iter: 219  23:59:52   -3.153333     8.3e-03
iter: 220  23:59:54   -3.153302     1.8e-03
iter: 221  23:59:56   -3.153268     2.5e-03
iter: 222  23:59:58   -3.153201     5.6e-02
iter: 223  00:00:00   -3.153195     3.1e-03
iter: 224  00:00:02   -3.153197     1.4e-03
iter: 225  00:00:04   -3.153192     3.9e-03
iter: 226  00:00:07   -3.153177     1.8e-02
iter: 227  00:00:09   -3.153167     8.9e-03
iter: 228  00:00:11   -3.153158     3.2e-03
iter: 229  00:00:13   -3.153152     2.3e-03
iter: 230  00:00:15   -3.153138     1.9e-03
iter: 231  00:00:17   -3.153085     8.6e-02
iter: 232  00:00:19   -3.153124     2.5e-03
iter: 233  00:00:21   -3.153123     5.5e-04
iter: 234  00:00:23   -3.153102     3.9e-03
iter: 235  00:00:25   -3.153082     2.6e-03
iter: 236  00:00:27   -3.153026     1.4e-02
iter: 237  00:00:30   -3.153040     5.3e-04
iter: 238  00:00:32   -3.153043     6.3e-04
iter: 239  00:00:34   -3.153041     1.2e-03
iter: 240  00:00:36   -3.153033     1.6e-02
iter: 241  00:00:38   -3.153033     1.1e-03
iter: 242  00:00:40   -3.153034     8.2e-04
iter: 243  00:00:42   -3.153027     3.9e-03
iter: 244  00:00:44   -3.153022     2.6e-03
iter: 245  00:00:46   -3.153022     9.9e-04
iter: 246  00:00:48   -3.153013     5.2e-04
iter: 247  00:00:50   -3.153005     1.3e-03
iter: 248  00:00:52   -3.152993     6.7e-04
iter: 249  00:00:55   -3.152965     1.7e-02
iter: 250  00:00:57   -3.152971     3.4e-04

Unoccupied orbitals converged after 250 iterations

Converged after 368 iterations.

Dipole moment: (0.000001, 0.000000, -0.569783) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000031)
   1 C  ( 0.000000,  0.000000, -0.000024)
   2 H  ( 0.000000,  0.000000,  0.000002)
   3 H  ( 0.000000,  0.000000,  0.000001)

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

Kinetic:        +11.843032
Potential:      -15.148025
External:        +0.000000
XC:             -19.153930
Entropy (-ST):   +0.000000
Local:           +0.356026
SIC:             +3.567199
--------------------------
Free energy:    -18.535698
Extrapolated:   -18.535698

Spin contamination: 0.017035 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.32440    1.00000    -33.32430    1.00000
    1    -22.70528    1.00000    -22.70535    1.00000
    2    -18.92603    1.00000    -18.92606    1.00000
    3    -17.61831    1.00000    -17.61829    1.00000
    4    -16.24567    1.00000    -16.24546    1.00000
    5    -12.64270    1.00000    -12.64266    1.00000
    6     -2.74109    0.00000     -2.74110    0.00000
    7     -0.43077    0.00000     -0.43076    0.00000
    8      0.25756    0.00000      0.25762    0.00000
    9      0.32599    0.00000      0.32581    0.00000
   10      0.40496    0.00000      0.40502    0.00000
   11      0.53377    0.00000      0.53381    0.00000
   12      0.69119    0.00000      0.69094    0.00000
   13      0.71672    0.00000      0.71680    0.00000
   14      0.74261    0.00000      0.74254    0.00000
   15      0.78857    0.00000      0.78854    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    -22.09946    1.00000    0    -22.09857    1.00000
    0    -22.09798    1.00000    4    -22.09819    1.00000
    1    -19.90617    1.00000    1    -19.90628    1.00000
    4    -19.90615    1.00000    2    -19.90625    1.00000
    3    -18.72634    1.00000    3    -18.72645    1.00000
    2    -18.72630    1.00000    5    -18.72636    1.00000
    7     -0.55843    0.00000    6     -2.59454    0.00000
    6     -0.40682    0.00000    7     -0.24595    0.00000
   13     -0.23862    0.00000   11      0.43324    0.00000
   14     -0.04933    0.00000   10      0.43820    0.00000
   15      0.27424    0.00000   15      0.47180    0.00000
   11      0.36108    0.00000   14      0.48436    0.00000
    8      0.36178    0.00000    8      0.49526    0.00000
   12      0.38779    0.00000    9      0.55273    0.00000
   10      0.51650    0.00000   13      0.56716    0.00000
    9      0.64131    0.00000   12      0.68696    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.658904 -10.017855  -0.358952    1.000  1.000
band:   1    9.591100  -9.722771  -0.131671    1.000  1.000
band:   2   10.747279 -11.148462  -0.401183    1.000  1.000
band:   3   10.747169 -11.148357  -0.401188    1.000  1.000
band:   4    9.591094  -9.722765  -0.131671    1.000  1.000
band:   5    9.659253 -10.018165  -0.358913    1.000  1.000
---------------------------------------------------------
Total       59.994798 -61.778375  -1.783578


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.658922 -10.017866  -0.358944    1.000  1.000
band:   1    9.591139  -9.722810  -0.131670    1.000  1.000
band:   2    9.591134  -9.722805  -0.131671    1.000  1.000
band:   3   10.747262 -11.148454  -0.401193    1.000  1.000
band:   4    9.658833 -10.017786  -0.358953    1.000  1.000
band:   5   10.747224 -11.148414  -0.401191    1.000  1.000
---------------------------------------------------------
Total       59.994514 -61.778135  -1.783621


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.816     0.017   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:                           0.170     0.170   0.0% |
 Hartree integrate/restrict:            0.119     0.119   0.0% |
 Initialize Hamiltonian:                0.000     0.000   0.0% |
 Poisson:                               0.698     0.065   0.0% |
  Communicate from 1D:                  0.127     0.127   0.0% |
  Communicate from 2D:                  0.109     0.109   0.0% |
  Communicate to 1D:                    0.083     0.083   0.0% |
  Communicate to 2D:                    0.154     0.154   0.0% |
  FFT 1D:                               0.068     0.068   0.0% |
  FFT 2D:                               0.093     0.093   0.0% |
 XC 3D grid:                            2.798     2.798   0.0% |
 vbar:                                  0.013     0.013   0.0% |
LCAO initialization:                    3.106     2.341   0.0% |
 LCAO eigensolver:                      0.472     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.295     0.295   0.0% |
  Orbital Layouts:                      0.173     0.173   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.135     0.135   0.0% |
 Set positions (LCAO WFS):              0.158     0.155   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:                           0.001     0.001   0.0% |
SCF-cycle:                          126357.663   104.085   0.1% |
 Apply hamiltonian:                     0.366     0.366   0.0% |
 Direct Minimisation step:          126237.270   354.766   0.3% |
  Get Search Direction:              1175.910  1175.910   0.9% |
  Gradient unoccupied orbitals:       135.246    48.332   0.0% |
   Apply hamiltonian:                  56.906    56.906   0.0% |
   Orthonormalize:                     30.008     0.087   0.0% |
    calc_s_matrix:                      6.303     6.303   0.0% |
    inverse-cholesky:                   2.333     2.333   0.0% |
    projections:                        0.040     0.040   0.0% |
    rotate_psi_s:                      21.245    21.245   0.0% |
  Inner loop:                       124518.572  2245.501   1.8% ||
   Density:                            53.269     0.012   0.0% |
    Atomic density matrices:            9.878     9.878   0.0% |
    Mix:                               32.251    32.251   0.0% |
    Multipole moments:                  0.829     0.829   0.0% |
    Pseudo density:                    10.299    10.285   0.0% |
     Symmetrize density:                0.013     0.013   0.0% |
   Energy and gradients:            92730.671   834.317   0.7% |
    KS e/g grid calculations:        6064.795   383.128   0.3% |
     Apply hamiltonian:              5681.667  5681.667   4.5% |-|
    SIC e/g grid calculations:      85030.027  1089.828   0.9% |
     Get Pseudo Potential:          64658.657 64658.657  51.1% |-------------------|
     PAW:                           19281.542 19281.542  15.2% |-----|
    Unitary gradients:                801.533   801.533   0.6% |
   Hamiltonian:                       826.993     1.185   0.0% |
    Atomic:                             0.110     0.108   0.0% |
     XC Correction:                     0.002     0.002   0.0% |
    Calculate atomic Hamiltonians:      0.135     0.135   0.0% |
    Communicate:                       26.670    26.670   0.0% |
    Hartree integrate/restrict:        24.996    24.996   0.0% |
    New Kinetic Energy:                67.386    67.386   0.1% |
    Poisson:                          131.991     5.384   0.0% |
     Communicate from 1D:              21.779    21.779   0.0% |
     Communicate from 2D:              20.403    20.403   0.0% |
     Communicate to 1D:                18.883    18.883   0.0% |
     Communicate to 2D:                27.491    27.491   0.0% |
     FFT 1D:                           13.999    13.999   0.0% |
     FFT 2D:                           24.052    24.052   0.0% |
    XC 3D grid:                       571.417   571.417   0.5% |
    vbar:                               3.103     3.103   0.0% |
   Unitary matrix:                      7.987     7.987   0.0% |
   Update Kohn-Sham energy:         28654.114     0.723   0.0% |
    Density:                         1651.112     0.394   0.0% |
     Atomic density matrices:         296.214   296.214   0.2% |
     Mix:                            1002.969  1002.969   0.8% |
     Multipole moments:                20.841    20.841   0.0% |
     Pseudo density:                  330.693   330.288   0.3% |
      Symmetrize density:               0.406     0.406   0.0% |
    Hamiltonian:                    27002.279    39.433   0.0% |
     Atomic:                            3.633     3.571   0.0% |
      XC Correction:                    0.062     0.062   0.0% |
     Calculate atomic Hamiltonians:     4.227     4.227   0.0% |
     Communicate:                     869.785   869.785   0.7% |
     Hartree integrate/restrict:      828.400   828.400   0.7% |
     New Kinetic Energy:             2153.343  2153.343   1.7% ||
     Poisson:                        4376.176   177.268   0.1% |
      Communicate from 1D:            719.852   719.852   0.6% |
      Communicate from 2D:            670.700   670.700   0.5% |
      Communicate to 1D:              634.174   634.174   0.5% |
      Communicate to 2D:              917.752   917.752   0.7% |
      FFT 1D:                         463.128   463.128   0.4% |
      FFT 2D:                         793.302   793.302   0.6% |
     XC 3D grid:                    18625.197 18625.197  14.7% |-----|
     vbar:                            102.085   102.085   0.1% |
   projections:                         0.037     0.037   0.0% |
  Orthonormalize:                      52.776     0.148   0.0% |
   calc_s_matrix:                       9.634     9.634   0.0% |
   inverse-cholesky:                   10.910    10.910   0.0% |
   projections:                         0.065     0.065   0.0% |
   rotate_psi_s:                       32.019    32.019   0.0% |
 Inner loop:                           11.214     0.976   0.0% |
  Energy and gradients:                 8.343     0.064   0.0% |
   KS e/g grid calculations:            0.431     0.032   0.0% |
    Apply hamiltonian:                  0.399     0.399   0.0% |
   SIC e/g grid calculations:           7.792     0.118   0.0% |
    Get Pseudo Potential:               5.621     5.621   0.0% |
    PAW:                                2.053     2.053   0.0% |
   Unitary gradients:                   0.056     0.056   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.894     0.000   0.0% |
   Density:                             0.187     0.000   0.0% |
    Atomic density matrices:            0.048     0.048   0.0% |
    Mix:                                0.095     0.095   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.044     0.043   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.706     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:                        0.061     0.061   0.0% |
    Hartree integrate/restrict:         0.063     0.063   0.0% |
    New Kinetic Energy:                 0.138     0.138   0.0% |
    Poisson:                            0.335     0.015   0.0% |
     Communicate from 1D:               0.047     0.047   0.0% |
     Communicate from 2D:               0.060     0.060   0.0% |
     Communicate to 1D:                 0.049     0.049   0.0% |
     Communicate to 2D:                 0.062     0.062   0.0% |
     FFT 1D:                            0.033     0.033   0.0% |
     FFT 2D:                            0.069     0.069   0.0% |
    XC 3D grid:                         1.093     1.093   0.0% |
    vbar:                               0.013     0.013   0.0% |
 Orthonormalize:                        0.594     0.000   0.0% |
  Orthonormalize:                       0.594     0.001   0.0% |
   calc_s_matrix:                       0.079     0.079   0.0% |
   inverse-cholesky:                    0.294     0.294   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.220     0.220   0.0% |
 SIC e/g grid calculations:             4.134     0.088   0.0% |
  Get Pseudo Potential:                 3.044     3.044   0.0% |
  PAW:                                  1.002     1.002   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 89.345    89.345   0.1% |
--------------------------------------------------------------
Total:                                        126453.931 100.0%

Memory usage: 7.64 GiB
Date: Mon Aug 28 00:01:16 2023
