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

User:   aes38@compute-54
Date:   Wed Aug 23 07:31:14 2023
Arch:   x86_64
Pid:    708567
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicreal/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/triplet.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: 334.78 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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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.)

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
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 334.78 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

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 09:18:03    -7.497790  +1.95  -1.86    -2.0000
iter:   2 09:32:48    -7.682557  -0.06  -14.54c   -2.0000
iter:   3 09:43:07    -7.324867  -0.07  -14.95c   -2.0000
iter:   4 09:57:26    -7.559644  -0.37  -15.07c   -2.0000
iter:   5 10:11:03    -7.659448  -0.40  -15.30c   -2.0000
iter:   6 10:41:22    -7.500632  -0.41  -15.47c   -2.0000
iter:   7 10:54:30    -7.822181  -0.03  -15.16c   -2.0000
iter:   8 11:01:27    -7.666546  +0.40  -15.12c   -2.0000
iter:   9 11:08:07    -7.609395  +0.18  -15.49c   -2.0000
iter:  10 11:14:53    -7.258192  +0.87  -15.44c   -2.0000
iter:  11 11:21:17    -6.204384  +1.49  -15.26c   -2.0000
iter:  12 11:59:04    -7.647721  -0.68  -1.79    -2.0000
iter:  13 12:08:03    -7.438854  +0.73  -14.62c   -2.0000
iter:  14 12:15:00    -7.139336  +0.64  -15.36c   -2.0000
iter:  15 12:19:12    -7.499084  +1.11  -15.00c   -2.0000
iter:  16 12:24:55    -6.471564  +1.18  -15.30c   -2.0000
iter:  17 12:26:11    -7.457435  +1.27  -15.35c   -2.0000
iter:  18 12:32:52    -7.522850  -0.19  -15.46c   -2.0000
iter:  19 12:34:15    -7.511818  -0.38  -15.03c   -2.0000
iter:  20 12:35:37    -6.705721  +1.75  -15.41c   -2.0000
iter:  21 12:37:00    -6.853960  +1.51  -15.21c   -2.0000
iter:  22 12:42:20    -7.733801  +1.61  -15.12c   -2.0000
iter:  23 12:43:44    -7.222038  +1.39  -15.28c   -2.0000
iter:  24 12:45:04    -7.169648  +1.48  -15.47c   -2.0000
iter:  25 12:46:30    -6.401497  +1.60  -15.29c   -2.0000
iter:  26 12:48:06    -5.233335  +1.57  -15.20c   -2.0000
iter:  27 12:51:45    -7.333915  +1.95  -14.47c   -2.0000
iter:  28 12:59:03    -7.322343  +2.21  -15.25c   -2.0000
iter:  29 13:00:28    -6.729971  +2.02  -15.02c   -2.0000
iter:  30 13:01:52    -6.920507  +1.42  -14.95c   -2.0000
iter:  31 13:03:16    -3.983393  +2.78  -15.27c   -2.0000
iter:  32 13:04:35    -3.132203  +2.76  -15.02c   -2.0000
iter:  33 13:06:31    -6.227986  +0.94  -15.41c   -2.0000
iter:  34 13:09:08    -7.523322  +1.06  -15.48c   -2.0000
iter:  35 13:10:24    -7.232791  +2.03  -14.85c   -2.0000
iter:  36 13:17:01    -2.911608  +3.07  -15.21c   -2.0000
iter:  37 13:20:24     3.758925  +3.45  -15.40c   -2.0000
iter:  38 13:21:49    41.660410  +4.07  -15.30c   -2.0000
iter:  39 13:23:04    71.596887  +4.24  -15.28c   -2.0000
iter:  40 13:24:39    59.295156  +4.16  -15.41c   -2.0000
iter:  41 13:27:32     0.431291  +3.04  -15.24c   -2.0000
iter:  42 13:29:09    -3.253349  +2.47  -15.33c   -2.0000
iter:  43 13:30:37     0.653688  +3.20  -15.27c   -2.0000
iter:  44 13:38:33    -6.178327  +2.23  -1.76    -2.0000
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iter: 551 10:40:53   -13.211053  -0.24  -5.76c   -2.0000
iter: 552 10:42:59   -13.210211  +0.04  -4.91c   -2.0000
iter: 553 10:45:01   -13.214718c -1.07  -5.54c   -2.0000
iter: 554 10:46:42   -13.215230c -2.30  -5.36c   -2.0000
iter: 555 10:47:55   -13.215298c -2.06  -5.05c   -2.0000
iter: 556 10:49:08   -13.215357c -2.23  -5.29c   -2.0000
iter: 557 10:50:14   -13.215247c -1.46  -5.77c   -2.0000
iter: 558 10:51:05   -13.215388c -3.27  -6.10c   -2.0000
iter: 559 10:51:54   -13.215391c -4.26  -6.15c   -2.0000
iter: 560 10:52:45   -13.215392c -4.11  -6.73c   -2.0000
iter: 561 10:53:33   -13.215392c -4.18  -7.06c   -2.0000
iter: 562 10:54:20   -13.215392c -4.14  -6.39c   -2.0000
iter: 563 10:55:22   -13.215392c -5.43  -6.37c   -2.0000
iter: 564 10:56:10   -13.215392c -4.79  -6.55c   -2.0000
iter: 565 10:56:54   -13.215392c -4.76  -7.06c   -2.0000
iter: 566 10:57:34   -13.215393c -5.89  -6.22c   -2.0000
iter: 567 10:58:18   -13.215393c -5.41  -6.92c   -2.0000
iter: 568 10:59:16   -13.215393c -5.94  -5.76c   -2.0000
iter: 569 11:00:04   -13.215393c -4.70  -6.22c   -2.0000
iter: 570 11:00:52   -13.215393c -5.42  -6.37c   -2.0000
iter: 571 11:01:39   -13.215393c -6.33  -6.59c   -2.0000
iter: 572 11:02:19   -13.215393c -5.87  -6.50c   -2.0000
iter: 573 11:03:07   -13.215393c -6.64  -6.81c   -2.0000
iter: 574 11:03:47   -13.215393c -6.42  -6.66c   -2.0000
iter: 575 11:04:31   -13.215393c -6.36  -6.58c   -2.0000
iter: 576 11:05:15   -13.215393c -6.80  -7.31c   -2.0000
iter: 577 11:05:52   -13.215393c -7.38  -6.87c   -2.0000
iter: 578 11:06:35   -13.215393c -7.22  -7.85c   -2.0000
iter: 579 11:07:19   -13.215393c -6.87  -7.36c   -2.0000
iter: 580 11:08:03   -13.215393c -6.65  -7.36c   -2.0000
iter: 581 11:09:34   -13.215393c -6.42  -5.83c   -2.0000
iter: 582 11:10:23   -13.215393c -5.01  -5.95c   -2.0000
iter: 583 11:11:11   -13.215393c -6.15  -5.97c   -2.0000
iter: 584 11:11:48   -13.215393c -6.22  -6.88c   -2.0000
iter: 585 11:12:35   -13.215393c -5.28  -5.96c   -2.0000
iter: 586 11:13:23   -13.215392c -4.61  -5.75c   -2.0000
iter: 587 11:14:08   -13.215392c -4.57  -6.89c   -2.0000
iter: 588 11:14:59   -13.215392c -4.53  -6.79c   -2.0000
iter: 589 11:15:47   -13.215392c -4.43  -5.79c   -2.0000
iter: 590 11:17:00   -13.215389c -3.67  -5.57c   -2.0000
iter: 591 11:17:51   -13.215391c -4.22  -5.97c   -2.0000
iter: 592 11:19:08   -13.215392c -4.44  -5.28c   -2.0000
iter: 593 11:19:56   -13.215393c -5.49  -5.79c   -2.0000
iter: 594 11:20:43   -13.215393c -6.11  -6.03c   -2.0000
iter: 595 11:21:31   -13.215393c -6.67  -6.39c   -2.0000
iter: 596 11:22:18   -13.215393c -5.34  -5.94c   -2.0000
iter: 597 11:23:06   -13.215393c -6.19  -6.05c   -2.0000
iter: 598 11:23:53   -13.215393c -6.53  -6.24c   -2.0000
iter: 599 11:24:41   -13.215393c -6.94  -6.32c   -2.0000
iter: 600 11:25:30   -13.215393c -5.99  -6.37c   -2.0000
iter: 601 11:26:18   -13.215393c -6.45  -6.59c   -2.0000
iter: 602 11:27:05   -13.215393c -5.89  -6.03c   -2.0000
iter: 603 11:27:54   -13.215393c -6.76  -6.03c   -2.0000
iter: 604 11:28:41   -13.215393c -5.92  -6.31c   -2.0000
iter: 605 11:29:28   -13.215393c -6.42  -6.48c   -2.0000
iter: 606 11:30:16   -13.215393c -5.44  -5.83c   -2.0000
iter: 607 11:31:05   -13.215393c -6.52  -5.85c   -2.0000
iter: 608 11:31:53   -13.215393c -5.47  -5.94c   -2.0000
iter: 609 11:32:40   -13.215393c -6.21  -6.04c   -2.0000
iter: 610 11:33:31   -13.215393c -4.97  -6.02c   -2.0000
iter: 611 11:34:22   -13.215393c -7.35  -6.06c   -2.0000
iter: 612 11:34:30   -13.215393c -7.42c -6.91c   -2.0000

Occupied states converged after 3854 KS and 5070 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:34:30   -4.317776     1.4e+03
iter:   2  11:34:31   -4.036696     1.6e+03
iter:   3  11:34:32   -3.727628     1.5e+03
iter:   4  11:34:32   -3.623358     3.1e+03
iter:   5  11:34:33   -3.542883     4.4e+03
iter:   6  11:34:34   -3.174129     5.5e+03
iter:   7  11:34:35   -2.413159     1.8e+03
iter:   8  11:34:35   -2.113901     2.3e+03
iter:   9  11:34:36   -1.852833     2.9e+03
iter:  10  11:34:37   -1.603494     3.6e+03
iter:  11  11:34:38   -1.352795     4.4e+03
iter:  12  11:34:38   -1.093434     5.2e+03
iter:  13  11:34:39   -0.814552     6.0e+03
iter:  14  11:34:40   -0.497936     6.8e+03
iter:  15  11:34:40   -0.142812     7.5e+03
iter:  16  11:34:41    0.221677     8.0e+03
iter:  17  11:34:42    0.593586     8.5e+03
iter:  18  11:34:43    1.024621     9.4e+03
iter:  19  11:34:43    1.461774     1.1e+04
iter:  20  11:34:44    2.064107     1.3e+04
iter:  21  11:34:45    3.523903     1.7e+04
iter:  22  11:34:45    5.330649     2.2e+04
iter:  23  11:34:46    7.320308     2.5e+04
iter:  24  11:34:47    9.360219     2.8e+04
iter:  25  11:34:48   11.280403     2.9e+04
iter:  26  11:34:48   12.904396     2.9e+04
iter:  27  11:34:49   14.111354     2.9e+04
iter:  28  11:34:50   14.917930     2.7e+04
iter:  29  11:34:51   15.599360     2.6e+04
iter:  30  11:34:51   16.625396     2.6e+04
iter:  31  11:34:52   18.468946     2.7e+04
iter:  32  11:34:53   21.332673     2.9e+04
iter:  33  11:34:53   24.828653     3.0e+04
iter:  34  11:34:54   28.126184     3.1e+04
iter:  35  11:34:55   30.013066     3.5e+04
iter:  36  11:34:56   30.052898     4.7e+04
iter:  37  11:34:56   30.754964     6.0e+04
iter:  38  11:34:57   33.660115     7.6e+04
iter:  39  11:34:58   46.889095     1.1e+05
iter:  40  11:34:59   67.455102     1.5e+05
iter:  41  11:34:59   92.814488     1.8e+05
iter:  42  11:35:00  119.165307     2.1e+05
iter:  43  11:35:01  142.135396     2.3e+05
iter:  44  11:35:01  158.561029     2.3e+05
iter:  45  11:35:02  168.089544     2.2e+05
iter:  46  11:35:03  173.530227     2.0e+05
iter:  47  11:35:04  179.234848     1.8e+05
iter:  48  11:35:04  188.807015     1.6e+05
iter:  49  11:35:05  203.293216     1.3e+05
iter:  50  11:35:06  220.280665     4.1e+04
iter:  51  11:35:07  227.517415     4.1e+04
iter:  52  11:35:07  234.355610     4.0e+04
iter:  53  11:35:08  240.904714     3.7e+04
iter:  54  11:35:09  247.283629     3.5e+04
iter:  55  11:35:09  253.572925     3.2e+04
iter:  56  11:35:10  259.729453     2.9e+04
iter:  57  11:35:11  265.408315     2.4e+04
iter:  58  11:35:12  270.217972     1.8e+04
iter:  59  11:35:12  275.915738     1.5e+04
iter:  60  11:35:13  281.214537     1.5e+04
iter:  61  11:35:14  301.047117     1.9e+04
iter:  62  11:35:14  325.139522     2.3e+04
iter:  63  11:35:15  344.306151     2.7e+04
iter:  64  11:35:16  380.299892     3.7e+04
iter:  65  11:35:17  417.277132     4.8e+04
iter:  66  11:35:17  455.584067     6.2e+04
iter:  67  11:35:18  494.477284     7.9e+04
iter:  68  11:35:19  532.688297     9.7e+04
iter:  69  11:35:20  569.283204     1.1e+05
iter:  70  11:35:20  604.052692     1.3e+05
iter:  71  11:35:21  637.000673     1.5e+05
iter:  72  11:35:22  667.907258     1.6e+05
iter:  73  11:35:22  696.829893     1.8e+05
iter:  74  11:35:23  724.805784     1.9e+05
iter:  75  11:35:24  754.485394     2.1e+05
iter:  76  11:35:25  790.305433     2.3e+05
iter:  77  11:35:25  836.622174     2.5e+05
iter:  78  11:35:26  894.142929     2.8e+05
iter:  79  11:35:27  957.417667     3.1e+05
iter:  80  11:35:28 1020.292794     3.5e+05
iter:  81  11:35:28 1080.303789     3.9e+05
iter:  82  11:35:29 1135.333868     4.3e+05
iter:  83  11:35:30 1184.514106     4.7e+05
iter:  84  11:35:30 1228.538360     5.0e+05
iter:  85  11:35:31 1269.875143     5.4e+05
iter:  86  11:35:32 1312.772680     5.8e+05
iter:  87  11:35:33 1363.584641     6.2e+05
iter:  88  11:35:33 1430.396258     6.7e+05
iter:  89  11:35:34 1518.079586     7.1e+05
iter:  90  11:35:35 1624.147048     7.4e+05
iter:  91  11:35:36 1740.278201     7.7e+05
iter:  92  11:35:36 1858.447431     7.9e+05
iter:  93  11:35:37 1974.908661     7.9e+05
iter:  94  11:35:38 2090.635849     7.9e+05
iter:  95  11:35:38 2208.456420     7.8e+05
iter:  96  11:35:39 2328.374724     7.5e+05
iter:  97  11:35:40 2448.812698     7.0e+05
iter:  98  11:35:41 2567.137060     6.2e+05
iter:  99  11:35:41 2676.721833     5.2e+05
iter: 100  11:35:42 2742.870452     3.3e+05
iter: 101  11:35:43 2786.445573     2.7e+05
iter: 102  11:35:43 2823.561436     2.1e+05
iter: 103  11:35:44 2853.473288     1.6e+05
iter: 104  11:35:45 2875.763017     1.3e+05
iter: 105  11:35:46 2892.214218     1.1e+05
iter: 106  11:35:46 2902.378035     5.5e+04
iter: 107  11:35:47 2911.933305     5.6e+04
iter: 108  11:35:48 2921.821836     5.9e+04
iter: 109  11:35:49 2931.847913     6.4e+04
iter: 110  11:35:49 2941.878579     7.0e+04
iter: 111  11:35:50 2951.661037     7.6e+04
iter: 112  11:35:51 2961.499295     8.1e+04
iter: 113  11:35:51 2971.361039     8.5e+04
iter: 114  11:35:52 2981.314726     8.7e+04
iter: 115  11:35:53 2991.087584     8.7e+04
iter: 116  11:35:54 3000.629448     8.5e+04
iter: 117  11:35:54 3009.627106     8.3e+04
iter: 118  11:35:55 3018.407583     8.1e+04
iter: 119  11:35:56 3027.000473     8.0e+04
iter: 120  11:35:57 3035.667970     8.1e+04
iter: 121  11:35:57 3044.528229     8.2e+04
iter: 122  11:35:58 3053.551237     8.4e+04
iter: 123  11:35:59 3062.705909     8.7e+04
iter: 124  11:36:00 3071.973516     9.0e+04
iter: 125  11:36:01 3081.438261     9.4e+04
iter: 126  11:36:02 3091.296210     9.9e+04
iter: 127  11:36:02 3101.907340     1.0e+05
iter: 128  11:36:03 3113.513895     1.1e+05
iter: 129  11:36:04 3126.509354     1.2e+05
iter: 130  11:36:05 3141.166035     1.3e+05
iter: 131  11:36:05 3158.017601     1.4e+05
iter: 132  11:36:06 3177.511028     1.5e+05
iter: 133  11:36:07 3200.022828     1.7e+05
iter: 134  11:36:08 3225.323228     1.8e+05
iter: 135  11:36:08 3253.023525     2.0e+05
iter: 136  11:36:09 3282.416811     2.2e+05
iter: 137  11:36:10 3313.017119     2.3e+05
iter: 138  11:36:10 3335.492236     2.0e+05
iter: 139  11:36:11 3356.669447     2.2e+05
iter: 140  11:36:12 3379.848185     2.5e+05
iter: 141  11:36:13 3405.979149     2.8e+05
iter: 142  11:36:13 3435.404041     3.2e+05
iter: 143  11:36:14 3468.976440     3.6e+05
iter: 144  11:36:15 3506.939626     4.1e+05
iter: 145  11:36:16 3550.960106     4.6e+05
iter: 146  11:36:16 3601.106184     5.1e+05
iter: 147  11:36:17 3659.700989     5.7e+05
iter: 148  11:36:18 3725.123544     6.3e+05
iter: 149  11:36:18 3763.931652     2.9e+05
iter: 150  11:36:19 3785.164289     3.2e+05
iter: 151  11:36:20 3810.424012     3.5e+05
iter: 152  11:36:21 3838.857638     3.9e+05
iter: 153  11:36:21 3873.260627     4.3e+05
iter: 154  11:36:22 3910.987722     4.8e+05
iter: 155  11:36:23 3958.422142     5.3e+05
iter: 156  11:36:24 4008.615678     5.9e+05
iter: 157  11:36:24 4075.053366     6.5e+05
iter: 158  11:36:25 4143.750022     7.1e+05
iter: 159  11:36:26 4237.138111     7.8e+05
iter: 160  11:36:26 4331.884944     8.4e+05
iter: 161  11:36:27 4457.927404     8.9e+05
iter: 162  11:36:28 4580.215848     9.2e+05
iter: 163  11:36:29 4728.355164     9.2e+05
iter: 164  11:36:29 4853.611188     8.8e+05
iter: 165  11:36:30 5006.686880     8.1e+05
iter: 166  11:36:31 5136.422486     7.3e+05
iter: 167  11:36:31 5265.279957     6.2e+05
iter: 168  11:36:32 5383.800786     5.1e+05
iter: 169  11:36:33 5470.959470     4.2e+05
iter: 170  11:36:34 5554.492444     3.3e+05
iter: 171  11:36:34 5620.190174     1.2e+05
iter: 172  11:36:35 5649.705769     9.3e+04
iter: 173  11:36:36 5673.352106     8.2e+04
iter: 174  11:36:37 5678.114950     7.3e+04
iter: 175  11:36:37 5682.407415     6.8e+04
iter: 176  11:36:38 5699.750008     5.5e+04
iter: 177  11:36:39 5719.279190     4.9e+04
iter: 178  11:36:39 5719.102329     4.9e+04
iter: 179  11:36:40 5723.121172     4.8e+04
iter: 180  11:36:41 5732.993637     4.6e+04
iter: 181  11:36:42 5744.516839     4.4e+04
iter: 182  11:36:42 5768.562253     4.0e+04
iter: 183  11:36:43 5786.286231     4.0e+04
iter: 184  11:36:44 5793.168296     3.6e+04
iter: 185  11:36:45 5809.699365     3.0e+04
iter: 186  11:36:45 5815.526990     2.6e+04
iter: 187  11:36:46 5816.322325     2.4e+04
iter: 188  11:36:47 5821.951363     1.9e+04
iter: 189  11:36:47 5826.632023     1.8e+04
iter: 190  11:36:48 5829.986341     1.7e+04
iter: 191  11:36:49 5845.037503     1.7e+04
iter: 192  11:36:50 5853.843613     2.1e+04
iter: 193  11:36:50 5858.173427     2.4e+04
iter: 194  11:36:51 5860.846088     2.3e+04
iter: 195  11:36:52 5866.820927     2.1e+04
iter: 196  11:36:53 5874.572270     1.8e+04
iter: 197  11:36:53 5875.531091     1.6e+04
iter: 198  11:36:54 5878.258519     1.4e+04
iter: 199  11:36:55 5881.939229     1.3e+04
iter: 200  11:36:55 5888.618637     1.1e+04
iter: 201  11:36:56 5896.826274     1.4e+04
iter: 202  11:36:57 5895.840311     1.1e+04
iter: 203  11:36:58 5896.130699     1.1e+04
iter: 204  11:36:58 5898.851426     9.4e+03
iter: 205  11:36:59 5901.879923     9.1e+03
iter: 206  11:37:00 5905.202832     9.3e+03
iter: 207  11:37:00 5908.833509     9.3e+03
iter: 208  11:37:01 5915.983559     9.6e+03
iter: 209  11:37:02 5920.281430     9.5e+03
iter: 210  11:37:03 5923.047944     8.5e+03
iter: 211  11:37:03 5927.101631     7.7e+03
iter: 212  11:37:04 5929.379418     6.8e+03
iter: 213  11:37:05 5930.121040     6.0e+03
iter: 214  11:37:06 5931.126498     4.1e+03
iter: 215  11:37:06 5931.542793     3.8e+03
iter: 216  11:37:07 5932.179769     3.4e+03
iter: 217  11:37:08 5933.145016     3.3e+03
iter: 218  11:37:08 5932.988206     3.2e+03
iter: 219  11:37:09 5933.222172     3.1e+03
iter: 220  11:37:10 5934.311063     2.9e+03
iter: 221  11:37:11 5935.578614     2.8e+03
iter: 222  11:37:11 5939.160102     3.1e+03
iter: 223  11:37:12 5940.041654     3.3e+03
iter: 224  11:37:13 5940.642218     3.2e+03
iter: 225  11:37:14 5942.388957     3.3e+03
iter: 226  11:37:14 5944.217245     3.4e+03
iter: 227  11:37:15 5946.004123     3.6e+03
iter: 228  11:37:16 5946.998396     3.4e+03
iter: 229  11:37:16 5948.584692     3.3e+03
iter: 230  11:37:17 5950.004399     2.9e+03
iter: 231  11:37:18 5951.290562     2.6e+03
iter: 232  11:37:19 5953.016845     2.5e+03
iter: 233  11:37:19 5952.800543     2.2e+03
iter: 234  11:37:20 5952.859998     2.0e+03
iter: 235  11:37:21 5953.386801     1.8e+03
iter: 236  11:37:21 5954.364570     1.7e+03
iter: 237  11:37:22 5955.312923     1.8e+03
iter: 238  11:37:23 5955.806212     1.7e+03
iter: 239  11:37:24 5957.513131     1.7e+03
iter: 240  11:37:24 5959.142550     1.9e+03
iter: 241  11:37:25 5959.417274     1.8e+03
iter: 242  11:37:26 5960.528097     1.7e+03
iter: 243  11:37:27 5961.466491     1.7e+03
iter: 244  11:37:27 5964.262932     2.4e+03
iter: 245  11:37:28 5964.442337     2.1e+03
iter: 246  11:37:29 5964.527175     1.9e+03
iter: 247  11:37:29 5965.171364     1.7e+03
iter: 248  11:37:30 5966.309347     1.6e+03
iter: 249  11:37:31 5966.857354     1.7e+03
iter: 250  11:37:32 5967.436039     1.7e+03
iter: 251  11:37:32 5967.983075     1.8e+03
iter: 252  11:37:33 5969.046933     1.9e+03
iter: 253  11:37:34 5969.461529     2.3e+03
iter: 254  11:37:35 5969.586223     2.1e+03
iter: 255  11:37:35 5969.733552     1.9e+03
iter: 256  11:37:36 5970.009522     1.7e+03
iter: 257  11:37:37 5970.301394     1.5e+03
iter: 258  11:37:37 5970.417653     1.5e+03
iter: 259  11:37:38 5970.530339     1.4e+03
iter: 260  11:37:39 5970.758316     1.3e+03
iter: 261  11:37:40 5971.040438     1.3e+03
iter: 262  11:37:40 5971.087642     1.2e+03
iter: 263  11:37:41 5971.178727     1.1e+03
iter: 264  11:37:42 5971.365521     1.1e+03
iter: 265  11:37:42 5971.631884     1.1e+03
iter: 266  11:37:43 5971.935909     1.2e+03
iter: 267  11:37:44 5972.032665     1.1e+03
iter: 268  11:37:45 5972.212467     1.1e+03
iter: 269  11:37:45 5972.511568     1.0e+03
iter: 270  11:37:46 5973.210708     1.1e+03
iter: 271  11:37:47 5973.365951     1.1e+03
iter: 272  11:37:48 5973.554893     1.0e+03
iter: 273  11:37:48 5974.032948     1.0e+03
iter: 274  11:37:49 5974.773605     1.0e+03
iter: 275  11:37:50 5975.460462     1.1e+03
iter: 276  11:37:50 5975.999965     1.1e+03
iter: 277  11:37:51 5976.851043     1.1e+03
iter: 278  11:37:52 5977.717557     1.1e+03
iter: 279  11:37:53 5977.763401     1.0e+03
iter: 280  11:37:53 5977.926090     9.7e+02
iter: 281  11:37:54 5978.209259     9.0e+02
iter: 282  11:37:55 5978.627346     7.9e+02
iter: 283  11:37:56 5979.203951     8.1e+02
iter: 284  11:37:56 5979.122036     7.3e+02
iter: 285  11:37:57 5979.163834     6.8e+02
iter: 286  11:37:58 5979.493032     5.6e+02
iter: 287  11:37:58 5979.859386     4.9e+02
iter: 288  11:37:59 5980.468916     5.8e+02
iter: 289  11:38:00 5980.575035     5.3e+02
iter: 290  11:38:01 5980.700466     4.8e+02
iter: 291  11:38:01 5980.968140     4.9e+02
iter: 292  11:38:02 5981.345135     6.4e+02
iter: 293  11:38:03 5981.323427     5.7e+02
iter: 294  11:38:04 5981.359738     5.5e+02
iter: 295  11:38:04 5981.536856     5.3e+02
iter: 296  11:38:05 5981.717948     5.3e+02
iter: 297  11:38:06 5982.097956     5.9e+02
iter: 298  11:38:06 5982.106633     5.5e+02
iter: 299  11:38:07 5982.159089     5.1e+02
iter: 300  11:38:08 5982.380697     4.9e+02
iter: 301  11:38:09 5982.571873     5.0e+02
iter: 302  11:38:09 5982.873168     6.7e+02
iter: 303  11:38:10 5982.838067     5.8e+02
iter: 304  11:38:11 5982.862731     5.5e+02
iter: 305  11:38:11 5983.053039     5.2e+02
iter: 306  11:38:12 5983.232973     5.3e+02
iter: 307  11:38:13 5983.637054     6.9e+02
iter: 308  11:38:14 5983.658526     6.1e+02
iter: 309  11:38:14 5983.702757     5.8e+02
iter: 310  11:38:15 5983.919251     5.7e+02
iter: 311  11:38:16 5984.190559     5.7e+02
iter: 312  11:38:17 5984.408746     6.5e+02
iter: 313  11:38:17 5984.479192     6.2e+02
iter: 314  11:38:18 5984.703383     6.2e+02
iter: 315  11:38:19 5984.858229     6.0e+02
iter: 316  11:38:19 5984.892388     5.7e+02
iter: 317  11:38:20 5985.026459     5.5e+02
iter: 318  11:38:21 5985.131676     5.4e+02
iter: 319  11:38:22 5985.478585     5.5e+02
iter: 320  11:38:22 5985.695230     5.5e+02
iter: 321  11:38:23 5985.865328     5.5e+02
iter: 322  11:38:24 5986.118010     5.6e+02
iter: 323  11:38:25 5986.436079     5.3e+02
iter: 324  11:38:25 5986.533824     5.0e+02
iter: 325  11:38:26 5986.593016     4.8e+02
iter: 326  11:38:27 5986.697406     4.5e+02
iter: 327  11:38:27 5986.879725     4.1e+02
iter: 328  11:38:28 5987.152699     3.8e+02
iter: 329  11:38:29 5987.277247     3.7e+02
iter: 330  11:38:30 5987.354547     3.5e+02
iter: 331  11:38:30 5987.500766     3.3e+02
iter: 332  11:38:31 5987.770043     3.1e+02
iter: 333  11:38:32 5987.862663     3.1e+02

Unoccupied orbitals did not converge after 333 iterations

Converged after 612 iterations.

Dipole moment: (-0.030709, -0.000713, -0.208143) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.749637)
   1 C  ( 0.000000,  0.000000, -0.235462)
   2 H  ( 0.000000,  0.000000, -0.031869)
   3 H  ( 0.000000,  0.000000, -0.032748)

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

Kinetic:        +16.135079
Potential:      -15.827028
External:        +0.000000
XC:             -19.256679
Entropy (-ST):   +0.000000
Local:           +0.306142
SIC:             +5.427092
--------------------------
Free energy:    -13.215393
Extrapolated:   -13.215393

Spin contamination: 0.034002 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -35.08446    1.00000    -37.69767    1.00000
    1    -21.66543    1.00000    -23.22414    1.00000
    2    -18.41643    1.00000    -20.52082    1.00000
    3    -17.25662    1.00000    -19.45800    1.00000
    4    -16.43478    1.00000    -18.41998    1.00000
    5   2994.02501    0.00000    -14.98255    1.00000
    6   2994.73376    0.00000     -8.56550    1.00000
    7   2996.35611    0.00000   2989.01272    0.00000
    8   2996.82702    0.00000   2991.20251    0.00000
    9   2997.25016    0.00000   2995.02387    0.00000
   10   2997.56205    0.00000   2996.61645    0.00000
   11   2997.64512    0.00000   2997.55417    0.00000
   12   2998.09455    0.00000   2998.72327    0.00000
   13   2998.69388    0.00000   2999.91666    0.00000
   14   2999.56859    0.00000   3000.33045    0.00000
   15   3000.22153    0.00000   3001.25074    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
    3    -24.46406    1.00000    3    -29.52593    1.00000
    4    -24.25950    1.00000    4    -22.21999    1.00000
    1    -22.02302    1.00000    2    -21.18019    1.00000
    2    -19.05780    1.00000    5    -21.09987    1.00000
    0    -19.05334    1.00000    1    -18.47624    1.00000
    9   2995.74279    0.00000    0    -18.44308    1.00000
    5   2996.79027    0.00000    6    -11.92335    1.00000
    7   2997.10461    0.00000   14   2992.11988    0.00000
    8   2997.16315    0.00000    7   2996.37555    0.00000
   15   2997.18104    0.00000   10   2996.44553    0.00000
   14   2997.40934    0.00000   13   2996.68540    0.00000
   11   2997.50889    0.00000   15   2996.85389    0.00000
    6   2997.67710    0.00000    9   2996.87884    0.00000
   10   2998.02051    0.00000   12   2997.18098    0.00000
   13   2998.12195    0.00000    8   2998.35435    0.00000
   12   2998.25812    0.00000   11   2998.73642    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    8.881015  -9.161398  -0.280383    1.000  1.000
band:   1   12.049555 -12.551452  -0.501898    1.000  1.000
band:   2    8.881134  -9.161732  -0.280598    1.000  1.000
band:   3   11.185063 -11.741178  -0.556115    1.000  1.000
band:   4   11.172989 -11.733955  -0.560967    1.000  1.000
---------------------------------------------------------
Total       52.169756 -54.349716  -2.179960


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.209143  -9.428493  -0.219350    1.000  1.000
band:   1    9.219717  -9.435490  -0.215773    1.000  1.000
band:   2   12.490722 -13.086205  -0.595483    1.000  1.000
band:   3   12.354757 -12.796913  -0.442156    1.000  1.000
band:   4   12.467031 -13.061454  -0.594424    1.000  1.000
band:   5   12.577228 -13.156590  -0.579361    1.000  1.000
band:   6    7.944373  -8.544958  -0.600585    1.000  1.000
---------------------------------------------------------
Total       76.262971 -79.510104  -3.247132


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.331     0.331   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.241     0.004   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:                                0.153     0.153   0.0% |
 Hartree integrate/restrict:                 0.125     0.125   0.0% |
 Poisson:                                    0.785     0.061   0.0% |
  Communicate from 1D:                       0.148     0.148   0.0% |
  Communicate from 2D:                       0.122     0.122   0.0% |
  Communicate to 1D:                         0.103     0.103   0.0% |
  Communicate to 2D:                         0.187     0.187   0.0% |
  FFT 1D:                                    0.054     0.054   0.0% |
  FFT 2D:                                    0.109     0.109   0.0% |
 XC 3D grid:                                 3.165     3.165   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               101192.985   112.366   0.1% |
 Apply hamiltonian:                          0.104     0.104   0.0% |
 Direct Minimisation step:               101057.636   180.361   0.2% |
  Get Search Direction:                    529.335   529.335   0.5% |
  Gradient unoccupied orbitals:             62.495    25.792   0.0% |
   Apply hamiltonian:                       22.053    22.053   0.0% |
   Orthonormalize:                          14.650     0.078   0.0% |
    calc_s_matrix:                           2.807     2.807   0.0% |
    inverse-cholesky:                        0.891     0.891   0.0% |
    projections:                             0.040     0.040   0.0% |
    rotate_psi_s:                           10.834    10.834   0.0% |
  Inner loop:                            100256.058  1175.698   1.2% |
   Density:                                 71.879     0.018   0.0% |
    Atomic density matrices:                11.367    11.367   0.0% |
    Mix:                                    50.082    50.082   0.0% |
    Multipole moments:                       1.079     1.079   0.0% |
    Pseudo density:                          9.334     9.319   0.0% |
     Symmetrize density:                     0.015     0.015   0.0% |
   Energy and gradients:                 78212.366   374.193   0.4% |
    KS e/g grid calculations:             2294.286   123.851   0.1% |
     Apply hamiltonian:                   2170.435  2170.435   2.1% ||
    SIC e/g grid calculations:           75230.630   534.421   0.5% |
     Get Pseudo Potential:               59038.565 59038.565  58.3% |----------------------|
     PAW:                                15657.644 15657.644  15.5% |-----|
    Unitary gradients:                     313.257   313.257   0.3% |
   Hamiltonian:                           1173.622     2.039   0.0% |
    Atomic:                                  0.162     0.160   0.0% |
     XC Correction:                          0.003     0.003   0.0% |
    Calculate atomic Hamiltonians:           0.219     0.219   0.0% |
    Communicate:                            33.382    33.382   0.0% |
    Hartree integrate/restrict:             41.222    41.222   0.0% |
    New Kinetic Energy:                     47.751    47.751   0.0% |
    Poisson:                               193.063     9.814   0.0% |
     Communicate from 1D:                   33.600    33.600   0.0% |
     Communicate from 2D:                   28.699    28.699   0.0% |
     Communicate to 1D:                     29.097    29.097   0.0% |
     Communicate to 2D:                     36.913    36.913   0.0% |
     FFT 1D:                                19.255    19.255   0.0% |
     FFT 2D:                                35.684    35.684   0.0% |
    XC 3D grid:                            850.145   850.145   0.8% |
    vbar:                                    5.639     5.639   0.0% |
   Unitary matrix:                           6.847     6.847   0.0% |
   Update Kohn-Sham energy:              19615.588     0.469   0.0% |
    Density:                              1040.124     0.262   0.0% |
     Atomic density matrices:               62.265    62.265   0.1% |
     Mix:                                  818.819   818.819   0.8% |
     Multipole moments:                     10.355    10.355   0.0% |
     Pseudo density:                       148.423   148.166   0.1% |
      Symmetrize density:                    0.258     0.258   0.0% |
    Hamiltonian:                         18574.995    32.570   0.0% |
     Atomic:                                 2.572     2.530   0.0% |
      XC Correction:                         0.042     0.042   0.0% |
     Calculate atomic Hamiltonians:          3.293     3.293   0.0% |
     Communicate:                          542.578   542.578   0.5% |
     Hartree integrate/restrict:           665.065   665.065   0.7% |
     New Kinetic Energy:                   833.095   833.095   0.8% |
     Poisson:                             3036.806   166.625   0.2% |
      Communicate from 1D:                 529.284   529.284   0.5% |
      Communicate from 2D:                 449.135   449.135   0.4% |
      Communicate to 1D:                   444.618   444.618   0.4% |
      Communicate to 2D:                   575.778   575.778   0.6% |
      FFT 1D:                              304.841   304.841   0.3% |
      FFT 2D:                              566.524   566.524   0.6% |
     XC 3D grid:                         13368.494 13368.494  13.2% |----|
     vbar:                                  90.522    90.522   0.1% |
   projections:                              0.058     0.058   0.0% |
  Orthonormalize:                           29.387     0.154   0.0% |
   calc_s_matrix:                            5.293     5.293   0.0% |
   inverse-cholesky:                         3.417     3.417   0.0% |
   projections:                              0.085     0.085   0.0% |
   rotate_psi_s:                            20.438    20.438   0.0% |
 Initial Localization:                      14.024    14.024   0.0% |
 Inner loop:                                 6.349     0.370   0.0% |
  Energy and gradients:                      4.846     0.027   0.0% |
   KS e/g grid calculations:                 0.113     0.009   0.0% |
    Apply hamiltonian:                       0.104     0.104   0.0% |
   SIC e/g grid calculations:                4.686     0.042   0.0% |
    Get Pseudo Potential:                    3.542     3.542   0.0% |
    PAW:                                     1.102     1.102   0.0% |
   Unitary gradients:                        0.020     0.020   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.132     0.000   0.0% |
   Density:                                  0.075     0.000   0.0% |
    Atomic density matrices:                 0.011     0.011   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.013     0.013   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.057     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:                             0.035     0.035   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.038     0.038   0.0% |
    Poisson:                                 0.199     0.011   0.0% |
     Communicate from 1D:                    0.035     0.035   0.0% |
     Communicate from 2D:                    0.030     0.030   0.0% |
     Communicate to 1D:                      0.029     0.029   0.0% |
     Communicate to 2D:                      0.036     0.036   0.0% |
     FFT 1D:                                 0.021     0.021   0.0% |
     FFT 2D:                                 0.038     0.038   0.0% |
    XC 3D grid:                              0.732     0.732   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.147     0.000   0.0% |
  Orthonormalize:                            0.147     0.000   0.0% |
   calc_s_matrix:                            0.040     0.040   0.0% |
   inverse-cholesky:                         0.071     0.071   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.035     0.035   0.0% |
 SIC e/g grid calculations:                  2.359     0.038   0.0% |
  Get Pseudo Potential:                      1.769     1.769   0.0% |
  PAW:                                       0.552     0.552   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      50.943    50.943   0.1% |
-------------------------------------------------------------------
Total:                                             101248.503 100.0%

Memory usage: 3.76 GiB
Date: Thu Aug 24 11:38:42 2023
