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

User:   aes38@compute-76
Date:   Thu Aug 17 18:06:42 2023
Arch:   x86_64
Pid:    613898
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/FDsic/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/fourthext/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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.44 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

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

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

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

Initialize ...

species:
  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.)

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: 417.42 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 wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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

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

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  18:08:52    0.000000     8.275192     8.275192      6.7e+00      2.1e+00
iter:   2  18:09:10    0.000000     7.449993     7.449993      8.2e+00      1.0e+00
iter:   3  18:09:28    0.000000     6.714601     6.714601      9.2e+00      1.5e+00
iter:   4  18:09:46    0.000000     6.145984     6.145984      7.9e+00      1.4e+00
iter:   5  18:10:05    0.000000     6.017392     6.017392      1.1e+01      1.5e+00
iter:   6  18:10:24    0.000000     5.730758     5.730758      3.9e+00      1.1e+00
iter:   7  18:10:42    0.000000     5.332965     5.332965      2.7e+00      6.2e-01
iter:   8  18:11:01    0.000000     5.168795     5.168795      3.1e+00      2.3e-01
iter:   9  18:11:19    0.000000     5.127171     5.127171      3.3e+00      2.4e-01
iter:  10  18:11:37    0.000000     5.108557     5.108557      1.3e+00      1.9e-01
iter:  11  18:11:56    0.000000     5.092426     5.092426      1.3e+00      1.1e-01
iter:  12  18:12:15    0.000000     5.086944     5.086944      2.1e+00      1.8e-01
iter:  13  18:12:33    0.000000     5.082384     5.082384      1.9e+00      6.8e-02
iter:  14  18:12:51    0.000000     5.078681     5.078681      9.4e-01      8.1e-02
iter:  15  18:13:11    0.000000     5.074166     5.074166      1.6e+00      8.9e-02
iter:  16  18:13:48    0.000000     5.072742     5.072742      8.5e-01      1.0e-01
iter:  17  18:14:07    0.000000     5.071713     5.071713      3.4e-01      5.3e-02
iter:  18  18:14:26    0.000000     5.071033     5.071033      9.4e-02      2.1e-02
iter:  19  18:14:46    0.000000     5.070847     5.070847      1.3e-01      1.6e-02
iter:  20  18:15:03    0.000000     5.070602     5.070602      2.7e-01      3.3e-02
iter:  21  18:15:38    0.000000     5.070499     5.070499      1.9e-01      1.9e-02
iter:  22  18:15:57    0.000000     5.070443     5.070443      1.2e-01      1.3e-02
iter:  23  18:16:17    0.000000     5.070329     5.070329      5.2e-02      1.2e-02
iter:  24  18:16:35    0.000000     5.070257     5.070257      1.2e-01      1.5e-02
iter:  25  18:16:53    0.000000     5.070103     5.070103      2.3e-01      2.1e-02
iter:  26  18:17:31    0.000000     5.070010     5.070010      2.0e-01      3.0e-02
iter:  27  18:17:51    0.000000     5.069916     5.069916      1.4e-01      2.2e-02
iter:  28  18:18:09    0.000000     5.069720     5.069720      9.3e-02      8.9e-03
iter:  29  18:18:27    0.000000     5.069607     5.069607      2.3e-01      1.5e-02
iter:  30  18:20:42    0.000000     5.068403     5.068403      2.2e+00      5.5e-02
iter:  31  18:21:19    0.000000     5.068836     5.068836      7.9e-01      6.7e-02
iter:  32  18:21:38    0.000000     5.068708     5.068708      7.8e-01      6.4e-02
iter:  33  18:21:57    0.000000     5.068469     5.068469      7.3e-01      5.9e-02
iter:  34  18:22:15    0.000000     5.068032     5.068032      6.4e-01      4.9e-02
iter:  35  18:22:34    0.000000     5.067566     5.067566      3.9e-01      3.5e-02
iter:  36  18:22:52    0.000000     5.067258     5.067258      2.1e-01      2.4e-02
iter:  37  18:23:11    0.000000     5.066946     5.066946      1.3e-01      2.0e-02
iter:  38  18:23:30    0.000000     5.066110     5.066110      1.7e-01      2.7e-02
iter:  39  18:24:07    0.000000     5.066008     5.066008      1.4e-01      2.8e-02
iter:  40  18:24:26    0.000000     5.065920     5.065920      7.6e-02      2.1e-02
iter:  41  18:24:44    0.000000     5.065857     5.065857      2.6e-02      4.4e-03
iter:  42  18:25:02    0.000000     5.065840     5.065840      1.6e-02      3.7e-03
iter:  43  18:25:21    0.000000     5.065816     5.065816      1.8e-02      4.3e-03
iter:  44  18:25:58    0.000000     5.065798     5.065798      2.2e-02      7.5e-03
iter:  45  18:26:18    0.000000     5.065786     5.065786      1.9e-02      3.2e-03
iter:  46  18:26:37    0.000000     5.065777     5.065777      1.3e-02      1.9e-03
iter:  47  18:26:56    0.000000     5.065776     5.065776      1.5e-02      4.0e-03
iter:  48  18:27:15    0.000000     5.065776     5.065776      1.0e-02      2.8e-03
iter:  49  18:27:34    0.000000     5.065774     5.065774      2.5e-03      7.2e-04
iter:  50  18:27:53    0.000000     5.065773     5.065773      5.4e-03      1.3e-03
iter:  51  18:28:11    0.000000     5.065772     5.065772      7.8e-03      1.3e-03
iter:  52  18:28:49    0.000000     5.065772     5.065772      6.7e-03      1.8e-03
iter:  53  18:29:26    0.000000     5.065772     5.065772      3.6e-03      9.7e-04
iter:  54  18:29:45    0.000000     5.065771     5.065771      3.1e-03      6.7e-04
iter:  55  18:30:04    0.000000     5.065771     5.065771      1.9e-03      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:69
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:29:01    -9.965133  +0.63  -15.37c   -2.0000
iter:   2 20:24:07   -10.408626  +0.25  -14.99c   -2.0000
iter:   3 21:07:03   -10.337790  +0.11  -14.98c   -2.0000
iter:   4 21:33:04   -11.079374  +0.04  -15.21c   -2.0000
iter:   5 21:58:01    -4.207304  +0.54  -15.52c   -2.0000
iter:   6 22:42:27    -8.180701  +0.51  -14.72c   -2.0000
iter:   7 23:03:48   -12.320340  +0.32  -15.24c   -2.0000
iter:   8 23:48:52   -14.913601  -0.15  -5.38c   -2.0000
iter:   9 00:03:42   -15.057467  -0.77  -5.89c   -2.0000
iter:  10 00:11:31   -15.072558  -0.71  -4.93c   -2.0000
iter:  11 00:20:40   -15.068570  +0.36  -5.32c   -2.0000
iter:  12 00:26:35   -15.055212  +0.73  -4.92c   -2.0000
iter:  13 00:31:05   -15.084778  -0.85  -5.06c   -2.0000
iter:  14 00:36:50   -15.086240  -1.64  -5.23c   -2.0000
iter:  15 00:44:25   -15.082258c +0.03  -5.90c   -2.0000
iter:  16 00:49:46   -15.087906c -0.74  -5.44c   -2.0000
iter:  17 00:54:24   -15.089111  -1.46  -5.35c   -2.0000
iter:  18 00:58:44   -15.089305c -1.51  -5.12c   -2.0000
iter:  19 01:02:48   -15.089394c -1.64  -4.89c   -2.0000
iter:  20 01:04:43   -15.089529c -3.66  -4.35c   -2.0000
iter:  21 01:05:33   -15.089531c -3.12  -4.60c   -2.0000
iter:  22 01:06:57   -15.089533c -2.96  -5.43c   -2.0000
iter:  23 01:08:11   -15.089516c -2.33  -4.73c   -2.0000
iter:  24 01:09:00   -15.089538c -4.31  -5.00c   -2.0000
iter:  25 01:09:48   -15.089539c -5.25  -5.58c   -2.0000
iter:  26 01:10:37   -15.089539c -4.81  -5.11c   -2.0000
iter:  27 01:11:26   -15.089538c -3.90  -5.49c   -2.0000
iter:  28 01:12:15   -15.089539c -5.09  -6.16c   -2.0000
iter:  29 01:13:03   -15.089539c -6.21  -6.05c   -2.0000
iter:  30 01:13:51   -15.089539c -5.25  -5.84c   -2.0000
iter:  31 01:14:39   -15.089539c -4.94  -5.77c   -2.0000
iter:  32 01:15:27   -15.089538c -3.76  -5.37c   -2.0000
iter:  33 01:16:15   -15.089539c -5.77  -5.95c   -2.0000
iter:  34 01:17:04   -15.089539c -6.13  -6.25c   -2.0000
iter:  35 01:17:53   -15.089539c -5.01  -5.71c   -2.0000
iter:  36 01:18:41   -15.089539c -4.75  -5.74c   -2.0000
iter:  37 01:19:30   -15.089539c -4.85  -5.49c   -2.0000
iter:  38 01:20:17   -15.089539c -6.21  -5.80c   -2.0000
iter:  39 01:21:06   -15.089539c -4.95  -5.35c   -2.0000
iter:  40 01:21:53   -15.089537c -3.43  -5.28c   -2.0000
iter:  41 01:22:40   -15.089539c -4.73  -5.74c   -2.0000
iter:  42 01:23:28   -15.089539c -6.14  -5.96c   -2.0000
iter:  43 01:24:15   -15.089539c -4.98  -5.68c   -2.0000
iter:  44 01:25:03   -15.089539c -4.70  -5.70c   -2.0000
iter:  45 01:25:51   -15.089539c -4.21  -5.49c   -2.0000
iter:  46 01:26:40   -15.089539c -6.10  -6.02c   -2.0000
iter:  47 01:27:28   -15.089539c -5.54  -6.22c   -2.0000
iter:  48 01:28:16   -15.089539c -5.10  -5.82c   -2.0000
iter:  49 01:29:05   -15.089539c -4.44  -5.56c   -2.0000
iter:  50 01:29:55   -15.089539c -4.81  -5.43c   -2.0000
iter:  51 01:30:43   -15.089539c -5.49  -6.09c   -2.0000
iter:  52 01:31:32   -15.089539c -5.37  -5.83c   -2.0000
iter:  53 01:32:19   -15.089539c -5.51  -5.65c   -2.0000
iter:  54 01:33:07   -15.089539c -3.81  -5.37c   -2.0000
iter:  55 01:33:55   -15.089539c -5.62  -5.80c   -2.0000
iter:  56 01:34:43   -15.089539c -6.78  -6.44c   -2.0000
iter:  57 01:35:31   -15.089539c -5.29  -5.91c   -2.0000
iter:  58 01:36:19   -15.089539c -5.02  -5.92c   -2.0000
iter:  59 01:37:08   -15.089539c -4.92  -5.65c   -2.0000
iter:  60 01:37:56   -15.089539c -6.72  -6.19c   -2.0000
iter:  61 01:38:44   -15.089539c -5.58  -6.03c   -2.0000
iter:  62 01:39:33   -15.089539c -6.11  -5.91c   -2.0000
iter:  63 01:40:21   -15.089539c -4.66  -5.71c   -2.0000
iter:  64 01:41:08   -15.089540c -6.35  -6.10c   -2.0000
iter:  65 01:41:57   -15.089540c -6.54  -6.61c   -2.0000
iter:  66 01:42:46   -15.089539c -5.38  -6.19c   -2.0000
iter:  67 01:43:36   -15.089540c -6.63  -6.42c   -2.0000
iter:  68 01:44:25   -15.089540c -6.02  -6.31c   -2.0000
iter:  69 01:45:12   -15.089540c -5.42  -5.88c   -2.0000
iter:  70 01:46:01   -15.089539c -4.84  -5.95c   -2.0000
iter:  71 01:46:50   -15.089540c -7.03  -6.17c   -2.0000
iter:  72 01:47:38   -15.089540c -8.07c -7.20c   -2.0000

Occupied states converged after 282 KS and 539 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  01:47:46   -6.115849     3.8e+00
iter:   2  01:47:56   -6.181206     9.2e+00
iter:   3  01:48:06   -6.210131     2.6e+01
iter:   4  01:48:15   -6.235013     4.8e+01
iter:   5  01:48:26   -5.856712     1.3e+02
iter:   6  01:48:36   -5.887300     1.0e+03
iter:   7  01:48:46   -6.163748     2.8e+02
iter:   8  01:48:56   -6.240859     5.4e+01
iter:   9  01:49:06   -6.242368     4.2e+01
iter:  10  01:49:17   -6.102844     4.1e+02
iter:  11  01:49:27   -6.137551     2.9e+02
iter:  12  01:49:37   -6.095943     3.8e+02
iter:  13  01:49:47   -6.193227     1.2e+02
iter:  14  01:49:58   -6.190653     1.3e+02
iter:  15  01:50:07   -6.233037     1.9e+01
iter:  16  01:50:17   -6.228293     3.6e+01
iter:  17  01:50:27   -6.206178     1.0e+02
iter:  18  01:50:37   -6.231267     2.1e+01
iter:  19  01:50:47   -6.236687     8.8e+00
iter:  20  01:50:56   -6.198995     9.9e+01
iter:  21  01:51:07   -6.177138     1.6e+02
iter:  22  01:51:17   -6.225236     2.7e+01
iter:  23  01:51:27   -6.233269     5.4e+00
iter:  24  01:51:38   -6.228288     1.3e+01
iter:  25  01:51:48   -6.204014     7.3e+01
iter:  26  01:51:57   -6.224418     4.3e+00
iter:  27  01:52:08   -6.226025     1.2e+00
iter:  28  01:52:17   -6.224965     2.0e+00
iter:  29  01:52:28   -6.206073     5.0e+01
iter:  30  01:52:37   -6.220617     8.1e+00
iter:  31  01:52:47   -6.222835     4.6e-01
iter:  32  01:52:57   -6.221762     1.5e+00
iter:  33  01:53:07   -6.215337     1.6e+01
iter:  34  01:53:17   -6.216888     4.6e+00
iter:  35  01:53:27   -6.218559     5.4e-01
iter:  36  01:53:37   -6.217629     2.5e+00
iter:  37  01:53:47   -6.217455     4.1e-01
iter:  38  01:53:57   -6.170460     1.2e+02
iter:  39  01:54:06   -6.215041     9.7e-01
iter:  40  01:54:17   -6.215421     6.9e-02
iter:  41  01:54:27   -6.213951     2.1e+00
iter:  42  01:54:37   -6.210996     7.4e+00
iter:  43  01:54:47   -6.211500     1.6e+00
iter:  44  01:54:57   -6.211331     1.1e-01
iter:  45  01:55:06   -6.205732     1.1e+01
iter:  46  01:55:17   -6.207174     6.6e+00
iter:  47  01:55:27   -6.209537     8.4e-01
iter:  48  01:55:37   -6.209716     7.3e-01
iter:  49  01:55:47   -6.209117     2.2e+00
iter:  50  01:55:58   -6.204228     1.4e+01
iter:  51  01:56:08   -6.205724     7.3e+00
iter:  52  01:56:18   -6.206325     2.0e+00
iter:  53  01:56:28   -6.203383     4.1e+00
iter:  54  01:56:38   -6.191770     2.4e+01
iter:  55  01:56:48   -6.173299     4.7e+01
iter:  56  01:56:58   -6.172749     1.8e+01
iter:  57  01:57:08   -6.173832     4.1e+00
iter:  58  01:57:18   -6.159554     1.7e+01
iter:  59  01:57:28   -6.135382     9.1e+01
iter:  60  01:57:38   -6.161506     2.2e+01
iter:  61  01:57:48   -6.170437     2.6e+00
iter:  62  01:57:58   -6.171245     1.5e+00
iter:  63  01:58:08   -6.105080     1.8e+02
iter:  64  01:58:18   -6.165447     6.5e+00
iter:  65  01:58:28   -6.166805     2.5e+00
iter:  66  01:58:38   -6.165411     2.8e+00
iter:  67  01:58:48   -6.122574     1.0e+02
iter:  68  01:58:58   -6.097880     1.4e+02
iter:  69  01:59:09   -6.148764     7.3e+00
iter:  70  01:59:19   -6.152297     2.1e-01
iter:  71  01:59:29   -6.146664     3.7e+00
iter:  72  01:59:38   -6.132375     1.7e+01
iter:  73  01:59:49   -6.025643     2.7e+02
iter:  74  01:59:59   -6.127078     1.6e+00
iter:  75  02:00:08   -6.129902     8.4e-02
iter:  76  02:00:19   -6.129142     6.7e-01
iter:  77  02:00:29   -6.115535     2.2e+01
iter:  78  02:00:39   -6.102130     3.7e+01
iter:  79  02:00:49   -6.116326     3.0e-01
iter:  80  02:00:59   -6.115978     6.7e-01
iter:  81  02:01:09   -6.111910     3.1e+00
iter:  82  02:01:19   -6.105422     7.3e+00
iter:  83  02:01:29   -6.103680     3.6e-01
iter:  84  02:01:39   -6.102473     1.2e-01
iter:  85  02:01:49   -6.099451     1.2e+00
iter:  86  02:01:59   -6.086333     3.1e+01
iter:  87  02:02:08   -6.097576     1.1e+00
iter:  88  02:02:18   -6.097994     4.8e-02
iter:  89  02:02:28   -6.096403     2.5e+00
iter:  90  02:02:38   -6.094825     3.5e+00
iter:  91  02:02:49   -6.091293     4.8e+00
iter:  92  02:02:59   -6.092856     1.3e-01
iter:  93  02:03:09   -6.092830     8.2e-02
iter:  94  02:03:19   -6.091800     2.2e-01
iter:  95  02:03:28   -6.090469     8.1e-01
iter:  96  02:03:38   -6.075773     3.5e+01
iter:  97  02:03:48   -6.087821     8.9e-01
iter:  98  02:03:58   -6.088069     2.1e-02
iter:  99  02:04:08   -6.086287     1.6e+00
iter: 100  02:04:18   -6.084814     1.6e+00
iter: 101  02:04:28   -6.070830     3.4e+01
iter: 102  02:04:38   -6.082376     5.2e-01
iter: 103  02:04:48   -6.082494     3.6e-02
iter: 104  02:04:58   -6.080612     1.5e+00
iter: 105  02:05:09   -6.078552     1.8e+00
iter: 106  02:05:18   -6.069830     1.2e+01
iter: 107  02:05:28   -6.061172     4.0e+00
iter: 108  02:05:38   -6.059280     4.9e-01
iter: 109  02:05:48   -6.048385     5.3e+00
iter: 110  02:05:58   -6.036352     5.0e+01
iter: 111  02:06:08   -6.049405     1.5e+01
iter: 112  02:06:18   -6.055290     6.9e+00
iter: 113  02:06:28   -6.057589     7.6e+00
iter: 114  02:06:38   -6.054964     3.1e+01
iter: 115  02:06:48   -6.038887     9.1e+01
iter: 116  02:06:58   -6.064711     1.5e+01
iter: 117  02:07:08   -6.067025     1.0e+01
iter: 118  02:07:18   -6.071631     2.3e-01
iter: 119  02:07:28   -6.065883     2.1e+01
iter: 120  02:07:38   -6.070696     9.6e+00
iter: 121  02:07:48   -6.061261     4.0e+01
iter: 122  02:07:58   -6.074720     3.6e+00
iter: 123  02:08:08   -6.068507     3.1e+01
iter: 124  02:08:18   -6.073220     2.5e+01
iter: 125  02:08:28   -6.042982     1.3e+02
iter: 126  02:08:39   -6.086314     2.3e+00
iter: 127  02:08:49   -6.081602     2.5e+01
iter: 128  02:08:58   -6.086962     2.3e+01
iter: 129  02:09:08   -6.017417     2.5e+02
iter: 130  02:09:18   -6.098982     6.9e+00
iter: 131  02:09:28   -6.101219     8.7e-01
iter: 132  02:09:37   -6.101615     5.3e+00
iter: 133  02:09:47   -6.105101     4.5e+00
iter: 134  02:09:57   -6.057547     1.7e+02
iter: 135  02:10:07   -6.109764     1.5e+01
iter: 136  02:10:17   -6.115006     1.4e-01
iter: 137  02:10:27   -6.117091     1.2e+00
iter: 138  02:10:36   -6.121194     3.2e+00
iter: 139  02:10:46   -6.041676     2.6e+02
iter: 140  02:10:56   -6.128209     5.5e+00
iter: 141  02:11:06   -6.129661     4.5e-02
iter: 142  02:11:16   -6.130728     3.3e+00
iter: 143  02:11:25   -6.135835     1.7e+00
iter: 144  02:11:35   -6.098705     1.4e+02
iter: 145  02:11:45   -6.141808     9.7e+00
iter: 146  02:11:55   -6.145752     2.7e-01
iter: 147  02:12:05   -6.147451     1.9e+00
iter: 148  02:12:15   -6.150873     3.1e+00
iter: 149  02:12:25   -6.141675     5.3e+01
iter: 150  02:12:35   -6.162120     2.3e-01
iter: 151  02:12:44   -6.160882     9.7e-01
iter: 152  02:12:55   -6.161520     2.7e+00
iter: 153  02:13:05   -6.131696     9.7e+01
iter: 154  02:13:15   -6.165154     5.3e+00
iter: 155  02:13:25   -6.168897     1.3e+00
iter: 156  02:13:35   -6.170298     7.1e+00
iter: 157  02:13:45   -6.172161     1.2e+01
iter: 158  02:13:56   -6.154761     7.4e+01
iter: 159  02:14:06   -6.178821     8.0e-01
iter: 160  02:14:16   -6.178838     2.7e-01
iter: 161  02:14:25   -6.178324     3.9e+00
iter: 162  02:14:35   -6.174186     2.1e+01
iter: 163  02:14:45   -6.182428     1.8e+00
iter: 164  02:14:55   -6.183900     8.6e-01
iter: 165  02:15:05   -6.180599     1.7e+01
iter: 166  02:15:15   -6.170051     4.7e+01
iter: 167  02:15:25   -6.185560     3.6e+00
iter: 168  02:15:35   -6.187073     2.9e-01
iter: 169  02:15:45   -6.186367     3.0e+00
iter: 170  02:15:55   -6.187122     2.2e+00
iter: 171  02:16:05   -6.158121     8.7e+01
iter: 172  02:16:15   -6.187682     1.2e+00
iter: 173  02:16:25   -6.188177     3.3e-02
iter: 174  02:16:35   -6.186497     5.4e+00
iter: 175  02:16:44   -6.185876     5.8e+00
iter: 176  02:16:54   -6.120901     1.9e+02
iter: 177  02:17:04   -6.177500     1.2e+01
iter: 178  02:17:13   -6.179536     5.6e+00
iter: 179  02:17:23   -6.175890     7.9e+00
iter: 180  02:17:33   -6.174207     4.2e+00
iter: 181  02:17:43   -6.164824     2.2e+01
iter: 182  02:17:53   -6.171008     4.7e+00
iter: 183  02:18:03   -6.171497     8.6e-01
iter: 184  02:18:13   -6.168440     1.6e+00
iter: 185  02:18:23   -6.164596     2.5e+00
iter: 186  02:18:33   -6.121126     1.2e+02
iter: 187  02:18:43   -6.161210     2.3e+00
iter: 188  02:18:53   -6.162182     8.9e-02
iter: 189  02:19:03   -6.160277     3.6e+00
iter: 190  02:19:13   -6.158685     4.2e+00
iter: 191  02:19:22   -6.149755     2.4e+01
iter: 192  02:19:32   -6.156702     7.1e-01
iter: 193  02:19:42   -6.157194     5.4e-01
iter: 194  02:19:51   -6.155958     3.4e+00
iter: 195  02:20:00   -6.156334     4.7e-01
iter: 196  02:20:10   -6.155684     2.3e-01
iter: 197  02:20:20   -6.149365     6.0e+00
iter: 198  02:20:30   -6.147208     9.3e+00
iter: 199  02:20:39   -6.151665     4.0e-01
iter: 200  02:20:50   -6.151977     4.4e-02
iter: 201  02:21:00   -6.151278     1.5e+00
iter: 202  02:21:09   -6.150079     2.7e+00
iter: 203  02:21:19   -6.147204     8.1e+00
iter: 204  02:21:29   -6.150089     4.9e-02
iter: 205  02:21:39   -6.150150     6.8e-03
iter: 206  02:21:49   -6.150016     1.6e-01
iter: 207  02:22:00   -6.148932     3.2e+00
iter: 208  02:22:09   -6.149877     9.4e-02
iter: 209  02:22:19   -6.149733     2.0e-01
iter: 210  02:22:29   -6.148945     1.4e+00
iter: 211  02:22:39   -6.148346     2.1e+00
iter: 212  02:22:49   -6.148900     1.0e-01
iter: 213  02:22:58   -6.148946     2.8e-02
iter: 214  02:23:08   -6.148865     1.3e-01
iter: 215  02:23:18   -6.148532     1.2e+00
iter: 216  02:23:28   -6.148838     2.7e-01
iter: 217  02:23:37   -6.148943     2.5e-02
iter: 218  02:23:47   -6.148907     7.5e-02
iter: 219  02:23:57   -6.148895     8.9e-02
iter: 220  02:24:06   -6.148385     1.5e+00
iter: 221  02:24:16   -6.148893     3.6e-02
iter: 222  02:24:26   -6.148903     3.9e-03
iter: 223  02:24:36   -6.148863     8.8e-02
iter: 224  02:24:46   -6.148813     2.2e-01
iter: 225  02:24:56   -6.147193     4.9e+00
iter: 226  02:25:06   -6.148857     3.0e-02
iter: 227  02:25:16   -6.148868     2.0e-03
iter: 228  02:25:26   -6.148845     5.8e-02
iter: 229  02:25:36   -6.148846     4.2e-02
iter: 230  02:25:46   -6.148478     1.1e+00
iter: 231  02:25:56   -6.148844     4.7e-03
iter: 232  02:26:06   -6.148839     2.9e-02
iter: 233  02:26:17   -6.148800     1.4e-01
iter: 234  02:26:26   -6.148774     1.8e-01
iter: 235  02:26:36   -6.148773     1.3e-01
iter: 236  02:26:46   -6.148819     5.9e-03
iter: 237  02:26:56   -6.148807     2.9e-02
iter: 238  02:27:06   -6.148772     7.8e-02
iter: 239  02:27:16   -6.148627     3.1e-01
iter: 240  02:27:26   -6.148747     9.4e-04
iter: 241  02:27:36   -6.148747     2.5e-03
iter: 242  02:27:46   -6.148729     1.3e-02
iter: 243  02:27:56   -6.148655     1.6e-01
iter: 244  02:28:06   -6.148706     6.1e-03
iter: 245  02:28:15   -6.148705     5.1e-04
iter: 246  02:28:25   -6.148692     7.4e-03
iter: 247  02:28:35   -6.148682     8.0e-03
iter: 248  02:28:45   -6.148606     1.6e-01
iter: 249  02:28:56   -6.148667     1.2e-03
iter: 250  02:29:06   -6.148668     1.3e-04

Unoccupied orbitals converged after 250 iterations

Converged after 72 iterations.

Dipole moment: (-0.000824, -0.001429, -0.195858) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.778797)
   1 C  ( 0.000000,  0.000000, -0.225105)
   2 H  ( 0.000000,  0.000000, -0.027309)
   3 H  ( 0.000000,  0.000000, -0.026359)

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

Kinetic:        +17.874817
Potential:      -17.687787
External:        +0.000000
XC:             -19.276611
Entropy (-ST):   +0.000000
Local:           +0.348255
SIC:             +3.651787
--------------------------
Free energy:    -15.089540
Extrapolated:   -15.089540

Spin contamination: 0.017380 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.18000    1.00000    -36.43986    1.00000
    1    -21.52845    1.00000    -22.58358    1.00000
    2    -18.25417    1.00000    -20.38499    1.00000
    3    -17.23408    1.00000    -19.19736    1.00000
    4    -15.92474    1.00000    -18.38114    1.00000
    5     -6.30812    0.00000    -14.60446    1.00000
    6     -1.40970    0.00000     -8.19426    1.00000
    7     -0.14983    0.00000     -0.45895    0.00000
    8      0.31602    0.00000      0.19688    0.00000
    9      0.32037    0.00000      0.20580    0.00000
   10      0.47794    0.00000      0.30440    0.00000
   11      0.63795    0.00000      0.54651    0.00000
   12      0.68588    0.00000      0.66247    0.00000
   13      0.74907    0.00000      0.69168    0.00000
   14      0.75897    0.00000      0.71267    0.00000
   15      0.82582    0.00000      0.74281    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    4    -24.81558    1.00000    2    -29.31316    1.00000
    3    -22.02462    1.00000    3    -21.54618    1.00000
    1    -22.02423    1.00000    1    -20.93416    1.00000
    2    -19.13314    1.00000    0    -20.79814    1.00000
    0    -19.12386    1.00000    4    -18.11287    1.00000
    5     -6.24147    0.00000    5    -17.95288    1.00000
    6     -1.33452    0.00000    6    -11.12826    1.00000
    7      0.12535    0.00000    8      0.09281    0.00000
   12      0.37262    0.00000    9      0.28009    0.00000
   13      0.38354    0.00000   10      0.31826    0.00000
   14      0.52428    0.00000    7      0.40001    0.00000
   11      0.55386    0.00000   13      0.43170    0.00000
   10      0.58727    0.00000   12      0.43293    0.00000
   15      0.61385    0.00000   11      0.50516    0.00000
    8      0.63726    0.00000   15      0.54928    0.00000
    9      0.68234    0.00000   14      0.59404    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    8.859576  -9.129248  -0.269672    1.000  1.000
band:   1    9.821613 -10.189365  -0.367752    1.000  1.000
band:   2    8.860938  -9.130093  -0.269154    1.000  1.000
band:   3    9.821932 -10.189665  -0.367733    1.000  1.000
band:   4   11.708386 -12.129761  -0.421375    1.000  1.000
---------------------------------------------------------
Total       49.072444 -50.768131  -1.695687


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.174225 -11.466468  -0.292243    1.000  1.000
band:   1   11.306197 -11.638515  -0.332317    1.000  1.000
band:   2   11.710660 -11.936557  -0.225897    1.000  1.000
band:   3   11.475127 -11.771079  -0.295952    1.000  1.000
band:   4    8.683554  -8.844878  -0.161324    1.000  1.000
band:   5    8.654824  -8.820141  -0.165318    1.000  1.000
band:   6    6.786628  -7.269676  -0.483048    1.000  1.000
---------------------------------------------------------
Total       69.791214 -71.747314  -1.956100


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.288     0.288   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.913     0.017   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.181     0.181   0.0% |
 Hartree integrate/restrict:                 0.203     0.203   0.0% |
 Poisson:                                    0.714     0.064   0.0% |
  Communicate from 1D:                       0.121     0.121   0.0% |
  Communicate from 2D:                       0.115     0.115   0.0% |
  Communicate to 1D:                         0.088     0.088   0.0% |
  Communicate to 2D:                         0.120     0.120   0.0% |
  FFT 1D:                                    0.070     0.070   0.0% |
  FFT 2D:                                    0.135     0.135   0.0% |
 XC 3D grid:                                 2.787     2.787   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               30095.927    13.370   0.0% |
 Apply hamiltonian:                          1.512     1.512   0.0% |
 Direct Minimisation step:               28730.083   334.427   1.1% |
  Get Search Direction:                   2840.275  2840.275   9.4% |---|
  Gradient unoccupied orbitals:            355.650    93.154   0.3% |
   Apply hamiltonian:                      206.553   206.553   0.7% |
   Orthonormalize:                          55.943     0.137   0.0% |
    calc_s_matrix:                           9.171     9.171   0.0% |
    inverse-cholesky:                       21.697    21.697   0.1% |
    projections:                             0.049     0.049   0.0% |
    rotate_psi_s:                           24.889    24.889   0.1% |
  Inner loop:                            25180.215   267.072   0.9% |
   Density:                                  5.824     0.001   0.0% |
    Atomic density matrices:                 1.014     1.014   0.0% |
    Mix:                                     3.960     3.960   0.0% |
    Multipole moments:                       0.279     0.279   0.0% |
    Pseudo density:                          0.571     0.570   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 21433.691    70.828   0.2% |
    KS e/g grid calculations:             1210.920    26.944   0.1% |
     Apply hamiltonian:                   1183.976  1183.976   3.9% |-|
    SIC e/g grid calculations:           19992.584    68.489   0.2% |
     Get Pseudo Potential:               17310.705 17310.705  57.3% |----------------------|
     PAW:                                 2613.389  2613.389   8.7% |--|
    Unitary gradients:                     159.359   159.359   0.5% |
   Hamiltonian:                             68.583     0.071   0.0% |
    Atomic:                                  0.004     0.004   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.004     0.004   0.0% |
    Communicate:                             2.377     2.377   0.0% |
    Hartree integrate/restrict:              2.061     2.061   0.0% |
    New Kinetic Energy:                     10.351    10.351   0.0% |
    Poisson:                                 9.737     0.679   0.0% |
     Communicate from 1D:                    1.625     1.625   0.0% |
     Communicate from 2D:                    1.579     1.579   0.0% |
     Communicate to 1D:                      1.386     1.386   0.0% |
     Communicate to 2D:                      2.106     2.106   0.0% |
     FFT 1D:                                 0.793     0.793   0.0% |
     FFT 2D:                                 1.570     1.570   0.0% |
    XC 3D grid:                             43.831    43.831   0.1% |
    vbar:                                    0.146     0.146   0.0% |
   Unitary matrix:                           0.701     0.701   0.0% |
   Update Kohn-Sham energy:               3404.342     0.056   0.0% |
    Density:                               276.484     0.038   0.0% |
     Atomic density matrices:               51.650    51.650   0.2% |
     Mix:                                  186.674   186.674   0.6% |
     Multipole moments:                     11.252    11.252   0.0% |
     Pseudo density:                        26.870    26.824   0.1% |
      Symmetrize density:                    0.046     0.046   0.0% |
    Hamiltonian:                          3127.802     2.018   0.0% |
     Atomic:                                 0.262     0.259   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.273     0.273   0.0% |
     Communicate:                          107.669   107.669   0.4% |
     Hartree integrate/restrict:            95.244    95.244   0.3% |
     New Kinetic Energy:                   467.225   467.225   1.5% ||
     Poisson:                              448.164    27.933   0.1% |
      Communicate from 1D:                  78.527    78.527   0.3% |
      Communicate from 2D:                  75.173    75.173   0.2% |
      Communicate to 1D:                    65.031    65.031   0.2% |
      Communicate to 2D:                    95.622    95.622   0.3% |
      FFT 1D:                               36.680    36.680   0.1% |
      FFT 2D:                               69.197    69.197   0.2% |
     XC 3D grid:                          1999.565  1999.565   6.6% |--|
     vbar:                                   7.381     7.381   0.0% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           19.517     0.028   0.0% |
   calc_s_matrix:                            2.475     2.475   0.0% |
   inverse-cholesky:                         9.289     9.289   0.0% |
   projections:                              0.012     0.012   0.0% |
   rotate_psi_s:                             7.714     7.714   0.0% |
 Initial Localization:                    1305.085    14.281   0.0% |
  Inner loop:                             1290.804     5.040   0.0% |
   Energy and gradients:                  1285.735     1.834   0.0% |
    SIC e/g grid calculations:            1278.540     3.562   0.0% |
     Get Pseudo Potential:                1110.135  1110.135   3.7% ||
     PAW:                                  164.843   164.843   0.5% |
    Unitary gradients:                       5.361     5.361   0.0% |
   Unitary matrix:                           0.029     0.029   0.0% |
 Inner loop:                                32.614     1.315   0.0% |
  Energy and gradients:                     27.632     0.070   0.0% |
   KS e/g grid calculations:                 1.379     0.033   0.0% |
    Apply hamiltonian:                       1.347     1.347   0.0% |
   SIC e/g grid calculations:               26.003     0.117   0.0% |
    Get Pseudo Potential:                   22.215    22.215   0.1% |
    PAW:                                     3.671     3.671   0.0% |
   Unitary gradients:                        0.180     0.180   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.667     0.000   0.0% |
   Density:                                  0.362     0.000   0.0% |
    Atomic density matrices:                 0.095     0.095   0.0% |
    Mix:                                     0.207     0.207   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.034     0.034   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.305     0.015   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:                             0.125     0.125   0.0% |
    Hartree integrate/restrict:              0.131     0.131   0.0% |
    New Kinetic Energy:                      0.483     0.483   0.0% |
    Poisson:                                 0.542     0.022   0.0% |
     Communicate from 1D:                    0.074     0.074   0.0% |
     Communicate from 2D:                    0.084     0.084   0.0% |
     Communicate to 1D:                      0.087     0.087   0.0% |
     Communicate to 2D:                      0.122     0.122   0.0% |
     FFT 1D:                                 0.054     0.054   0.0% |
     FFT 2D:                                 0.100     0.100   0.0% |
    XC 3D grid:                              2.000     2.000   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.235     0.000   0.0% |
  Orthonormalize:                            0.235     0.000   0.0% |
   calc_s_matrix:                            0.050     0.050   0.0% |
   inverse-cholesky:                         0.077     0.077   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.108     0.108   0.0% |
 SIC e/g grid calculations:                 13.027     0.101   0.0% |
  Get Pseudo Potential:                     11.140    11.140   0.0% |
  PAW:                                       1.787     1.787   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      96.750    96.750   0.3% |
-------------------------------------------------------------------
Total:                                             30196.879 100.0%

Memory usage: 2.44 GiB
Date: Fri Aug 18 02:29:59 2023
