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

User:   aes38@compute-76
Date:   Thu Aug 17 18:06:42 2023
Arch:   x86_64
Pid:    613896
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/FDsic/secondext
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/secondext/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: 332.55 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: 417.31 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  18:08:54    0.000000     9.964280     9.964280      6.7e+00      2.3e+00
iter:   2  18:09:12    0.000000     8.973533     8.973533      6.7e+00      1.6e+00
iter:   3  18:09:31    0.000000     7.403190     7.403190      4.3e+00      1.7e+00
iter:   4  18:09:49    0.000000     6.683970     6.683970      9.2e+00      1.3e+00
iter:   5  18:10:26    0.000000     6.068903     6.068903      3.7e+00      4.8e-01
iter:   6  18:10:44    0.000000     5.984282     5.984282      3.1e+00      4.3e-01
iter:   7  18:11:03    0.000000     5.917002     5.917002      4.2e+00      4.2e-01
iter:   8  18:11:22    0.000000     5.847845     5.847845      1.7e+00      7.2e-01
iter:   9  18:11:41    0.000000     5.747072     5.747072      1.6e+00      5.9e-01
iter:  10  18:12:19    0.000000     5.535648     5.535648      1.4e+01      5.1e-01
iter:  11  18:12:39    0.000000     5.426102     5.426102      5.1e+00      3.6e-01
iter:  12  18:12:58    0.000000     5.379947     5.379947      1.8e+01      2.4e-01
iter:  13  18:13:17    0.000000     5.355229     5.355229      1.3e+00      1.2e-01
iter:  14  18:13:36    0.000000     5.349486     5.349486      5.6e-01      6.0e-02
iter:  15  18:13:54    0.000000     5.347096     5.347096      3.7e-01      4.1e-02
iter:  16  18:14:13    0.000000     5.345752     5.345752      2.2e-01      4.5e-02
iter:  17  18:14:32    0.000000     5.344483     5.344483      3.5e-01      3.6e-02
iter:  18  18:14:51    0.000000     5.343201     5.343201      3.8e-01      4.6e-02
iter:  19  18:15:10    0.000000     5.342022     5.342022      3.7e-01      5.0e-02
iter:  20  18:15:28    0.000000     5.340934     5.340934      2.2e-01      6.3e-02
iter:  21  18:15:47    0.000000     5.340272     5.340272      1.1e-01      2.5e-02
iter:  22  18:16:06    0.000000     5.340055     5.340055      7.1e-02      1.5e-02
iter:  23  18:16:26    0.000000     5.339915     5.339915      4.5e-02      7.4e-03
iter:  24  18:16:44    0.000000     5.339874     5.339874      4.3e-02      1.3e-02
iter:  25  18:17:04    0.000000     5.339844     5.339844      2.6e-02      5.4e-03
iter:  26  18:17:22    0.000000     5.339836     5.339836      1.5e-02      2.4e-03
iter:  27  18:17:40    0.000000     5.339832     5.339832      5.8e-03      1.5e-03
iter:  28  18:18:00    0.000000     5.339832     5.339832      1.0e-02      3.2e-03
iter:  29  18:18:19    0.000000     5.339830     5.339830      7.8e-03      1.1e-03
iter:  30  18:18:38    0.000000     5.339830     5.339830      5.3e-03      7.0e-04
iter:  31  18:18:57    0.000000     5.339829     5.339829      3.9e-03      7.8e-04
iter:  32  18:19:15    0.000000     5.339829     5.339829      3.5e-03      7.1e-04
iter:  33  18:19:53    0.000000     5.339829     5.339829      4.9e-03      1.6e-03
iter:  34  18:20:12    0.000000     5.339828     5.339828      2.7e-03      8.7e-04
iter:  35  18:20:31    0.000000     5.339828     5.339828      3.1e-03      2.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:38
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:29:00   -11.295278  +0.00  -5.24c   -2.0000
iter:   2 19:53:01   -11.425644  -0.73  -3.94    -2.0000
iter:   3 20:12:53   -11.433887  -0.34  -5.33c   -2.0000
iter:   4 20:33:04   -11.440991  -0.40  -5.76c   -2.0000
iter:   5 20:51:12   -11.380858  +1.15  -5.01c   -2.0000
iter:   6 21:07:18   -11.446115  -0.12  -5.41c   -2.0000
iter:   7 21:24:49   -11.450011  -0.84  -5.78c   -2.0000
iter:   8 21:40:53   -11.451291c -1.19  -5.85c   -2.0000
iter:   9 21:54:59   -11.449141c -0.23  -4.38c   -2.0000
iter:  10 21:57:58   -11.451646c -1.67  -5.72c   -2.0000
iter:  11 22:06:57   -11.451769c -2.48  -5.11c   -2.0000
iter:  12 22:16:31   -11.451770c -2.00  -4.33c   -2.0000
iter:  13 22:23:35   -11.451482c -1.10  -6.43c   -2.0000
iter:  14 22:24:24   -11.451834c -3.25  -4.15c   -2.0000
iter:  15 22:26:08   -11.451837c -3.41  -5.74c   -2.0000
iter:  16 22:33:11   -11.451832c -2.77  -5.13c   -2.0000
iter:  17 22:36:13   -11.451799c -2.01  -6.36c   -2.0000
iter:  18 22:37:00   -11.451840c -4.25  -4.49c   -2.0000
iter:  19 22:37:49   -11.451840c -5.14  -5.30c   -2.0000
iter:  20 22:38:37   -11.451840c -4.44  -4.82c   -2.0000
iter:  21 22:39:26   -11.451840c -3.76  -5.11c   -2.0000
iter:  22 22:40:14   -11.451840c -4.82  -5.61c   -2.0000
iter:  23 22:41:03   -11.451841c -5.50  -5.42c   -2.0000
iter:  24 22:41:52   -11.451841c -5.31  -5.55c   -2.0000
iter:  25 22:42:42   -11.451840c -4.30  -5.34c   -2.0000
iter:  26 22:43:32   -11.451841c -6.09  -5.86c   -2.0000
iter:  27 22:44:20   -11.451841c -6.07  -5.98c   -2.0000
iter:  28 22:47:00   -11.451841c -5.20  -5.20c   -2.0000
iter:  29 22:47:48   -11.451841c -5.52  -5.90c   -2.0000
iter:  30 22:48:37   -11.451841c -5.82  -5.68c   -2.0000
iter:  31 22:49:26   -11.451841c -5.11  -5.88c   -2.0000
iter:  32 22:50:16   -11.451841c -5.86  -6.50c   -2.0000
iter:  33 22:51:04   -11.451841c -6.07  -5.99c   -2.0000
iter:  34 22:51:53   -11.451841c -5.20  -5.68c   -2.0000
iter:  35 22:56:25   -11.451840c -4.52  -5.33c   -2.0000
iter:  36 22:59:42   -11.451841c -5.45  -5.78c   -2.0000
iter:  37 23:00:32   -11.451841c -6.35  -5.43c   -2.0000
iter:  38 23:01:20   -11.451841c -6.13  -5.37c   -2.0000
iter:  39 23:07:29   -11.451841c -5.66  -6.54c   -2.0000
iter:  40 23:12:05   -11.451841c -6.05  -5.67c   -2.0000
iter:  41 23:16:22   -11.451840c -4.71  -6.38c   -2.0000
iter:  42 23:17:11   -11.451840c -4.49  -5.58c   -2.0000
iter:  43 23:17:59   -11.451841c -6.33  -5.57c   -2.0000
iter:  44 23:18:47   -11.451841c -5.38  -5.44c   -2.0000
iter:  45 23:25:11   -11.451840c -3.95  -6.12c   -2.0000
iter:  46 23:29:47   -11.451841c -4.88  -5.00c   -2.0000
iter:  47 23:34:25   -11.451840c -4.82  -5.42c   -2.0000
iter:  48 23:35:15   -11.451841c -5.71  -5.61c   -2.0000
iter:  49 23:38:34   -11.451841c -5.41  -5.88c   -2.0000
iter:  50 23:39:22   -11.451841c -5.75  -5.62c   -2.0000
iter:  51 23:40:10   -11.451841c -5.49  -5.73c   -2.0000
iter:  52 23:40:58   -11.451841c -6.76  -5.59c   -2.0000
iter:  53 23:47:05   -11.451840c -4.08  -5.52c   -2.0000
iter:  54 23:51:39   -11.451841c -5.81  -5.06c   -2.0000
iter:  55 23:56:31   -11.451841c -5.37  -6.18c   -2.0000
iter:  56 23:57:19   -11.451841c -6.03  -5.80c   -2.0000
iter:  57 23:58:08   -11.451841c -6.11  -5.69c   -2.0000
iter:  58 23:58:57   -11.451841c -5.26  -5.27c   -2.0000
iter:  59 23:59:44   -11.451841c -5.12  -5.05c   -2.0000
iter:  60 00:03:40   -11.451840c -4.79  -5.83c   -2.0000
iter:  61 00:07:50   -11.451841c -4.78  -5.88c   -2.0000
iter:  62 00:12:27   -11.451841c -5.18  -5.11c   -2.0000
iter:  63 00:21:31   -11.451105c -0.82  -5.37c   -2.0000
iter:  64 00:31:23   -11.451840c -4.80  -5.01c   -2.0000
iter:  65 00:32:12   -11.451840c -4.61  -5.43c   -2.0000
iter:  66 00:39:02   -11.451840c -4.07  -5.89c   -2.0000
iter:  67 00:39:50   -11.451841c -5.90  -5.36c   -2.0000
iter:  68 00:45:57   -11.451840c -3.71  -5.67c   -2.0000
iter:  69 00:50:32   -11.451840c -5.05  -5.41c   -2.0000
iter:  70 00:51:22   -11.451841c -5.09  -5.27c   -2.0000
iter:  71 00:59:02   -11.451827c -2.50  -6.20c   -2.0000
iter:  72 01:07:37   -11.451840c -4.25  -6.01c   -2.0000
iter:  73 01:12:30   -11.451841c -6.82  -6.29c   -2.0000
iter:  74 01:18:04   -11.451840c -3.85  -6.15c   -2.0000
iter:  75 01:23:42   -11.451841c -5.06  -5.55c   -2.0000
iter:  76 01:31:04   -11.451840c -3.79  -5.88c   -2.0000
iter:  77 01:45:25   -11.451447c -1.20  -5.31c   -2.0000
iter:  78 01:59:34   -11.451836c -2.92  -4.19c   -2.0000
iter:  79 02:06:18   -11.451768c -1.76  -5.99c   -2.0000
iter:  80 02:14:29   -11.451841c -5.67  -5.31c   -2.0000
iter:  81 02:20:42   -11.451841c -5.47  -5.61c   -2.0000
iter:  82 02:26:50   -11.451840c -4.94  -5.82c   -2.0000
iter:  83 02:27:38   -11.451840c -4.39  -5.65c   -2.0000
iter:  84 02:28:27   -11.451841c -6.15  -5.41c   -2.0000
iter:  85 02:30:59   -11.451841c -5.69  -6.10c   -2.0000
iter:  86 02:31:15   -11.451841c -6.67  -6.48c   -2.0000
iter:  87 02:31:31   -11.451841c -5.37  -5.97c   -2.0000
iter:  88 02:31:47   -11.451841c -5.09  -5.94c   -2.0000
iter:  89 02:33:04   -11.451840c -4.73  -5.90c   -2.0000
iter:  90 02:33:20   -11.451841c -5.73  -5.43c   -2.0000
iter:  91 02:33:37   -11.451841c -6.44  -5.84c   -2.0000
iter:  92 02:33:54   -11.451841c -5.32  -5.72c   -2.0000
iter:  93 02:34:10   -11.451841c -5.54  -5.71c   -2.0000
iter:  94 02:34:26   -11.451841c -5.47  -5.75c   -2.0000
iter:  95 02:37:06   -11.451839c -3.56  -5.81c   -2.0000
iter:  96 02:39:54   -11.451840c -5.37  -5.66c   -2.0000
iter:  97 02:42:20   -11.451840c -3.88  -5.43c   -2.0000
iter:  98 02:44:13   -11.451840c -4.53  -6.07c   -2.0000
iter:  99 02:44:23   -11.451841c -6.09  -5.56c   -2.0000
iter: 100 02:44:33   -11.451841c -5.32  -5.58c   -2.0000
iter: 101 02:46:03   -11.451840c -4.60  -5.40c   -2.0000
iter: 102 02:47:05   -11.451840c -4.11  -6.36c   -2.0000
iter: 103 02:48:42   -11.451812c -2.17  -5.72c   -2.0000
iter: 104 02:50:16   -11.451841c -6.02  -6.02c   -2.0000
iter: 105 02:50:26   -11.451841c -6.32  -5.25c   -2.0000
iter: 106 02:52:08   -11.451840c -3.80  -5.44c   -2.0000
iter: 107 02:53:51   -11.451840c -4.61  -5.86c   -2.0000
iter: 108 02:55:33   -11.451841c -5.18  -6.01c   -2.0000
iter: 109 02:56:31   -11.451840c -4.34  -5.06c   -2.0000
iter: 110 02:56:41   -11.451841c -6.89  -5.78c   -2.0000
iter: 111 02:56:51   -11.451841c -6.03  -5.80c   -2.0000
iter: 112 02:58:34   -11.451838c -3.28  -5.16c   -2.0000
iter: 113 02:59:59   -11.451840c -5.01  -5.96c   -2.0000
iter: 114 03:01:26   -11.451841c -5.22  -5.58c   -2.0000
iter: 115 03:01:36   -11.451840c -4.18  -5.34c   -2.0000
iter: 116 03:02:34   -11.451841c -5.24  -5.63c   -2.0000
iter: 117 03:03:36   -11.451841c -5.54  -4.90c   -2.0000
iter: 118 03:05:14   -11.451841c -5.52  -5.83c   -2.0000
iter: 119 03:06:12   -11.451841c -5.63  -5.73c   -2.0000
iter: 120 03:07:55   -11.451840c -4.07  -4.90c   -2.0000
iter: 121 03:09:21   -11.451840c -4.84  -5.33c   -2.0000
iter: 122 03:10:59   -11.451840c -4.17  -6.31c   -2.0000
iter: 123 03:11:09   -11.451840c -4.20  -5.57c   -2.0000
iter: 124 03:12:09   -11.451841c -5.62  -5.69c   -2.0000
iter: 125 03:13:11   -11.451841c -4.89  -5.13c   -2.0000
iter: 126 03:14:09   -11.451841c -5.08  -5.15c   -2.0000
iter: 127 03:15:11   -11.451841c -5.04  -6.24c   -2.0000
iter: 128 03:16:05   -11.451841c -5.11  -6.30c   -2.0000
iter: 129 03:16:14   -11.451841c -5.44  -5.66c   -2.0000
iter: 130 03:17:04   -11.451841c -5.39  -6.17c   -2.0000
iter: 131 03:18:03   -11.451841c -5.32  -5.17c   -2.0000
iter: 132 03:18:13   -11.451841c -5.52  -5.72c   -2.0000
iter: 133 03:18:23   -11.451841c -6.75  -6.12c   -2.0000
iter: 134 03:18:33   -11.451841c -5.49  -5.88c   -2.0000
iter: 135 03:19:31   -11.451840c -4.75  -5.19c   -2.0000
iter: 136 03:19:41   -11.451841c -5.48  -6.00c   -2.0000
iter: 137 03:19:51   -11.451841c -6.13  -5.75c   -2.0000
iter: 138 03:20:49   -11.451841c -5.50  -5.35c   -2.0000
iter: 139 03:20:59   -11.451841c -6.91  -6.13c   -2.0000
iter: 140 03:21:09   -11.451841c -5.79  -5.73c   -2.0000
iter: 141 03:21:55   -11.451841c -5.20  -5.77c   -2.0000
iter: 142 03:22:05   -11.451841c -6.45  -6.10c   -2.0000
iter: 143 03:22:15   -11.451841c -6.63  -5.78c   -2.0000
iter: 144 03:22:25   -11.451841c -5.63  -5.84c   -2.0000
iter: 145 03:23:27   -11.451840c -4.52  -5.95c   -2.0000
iter: 146 03:23:37   -11.451841c -5.04  -5.50c   -2.0000
iter: 147 03:24:41   -11.451840c -4.19  -6.17c   -2.0000
iter: 148 03:24:50   -11.451841c -6.16  -5.47c   -2.0000
iter: 149 03:25:53   -11.451840c -4.17  -6.09c   -2.0000
iter: 150 03:26:55   -11.451841c -5.97  -6.32c   -2.0000
iter: 151 03:27:05   -11.451841c -6.25  -5.72c   -2.0000
iter: 152 03:28:07   -11.451841c -4.81  -6.47c   -2.0000
iter: 153 03:29:10   -11.451841c -5.92  -6.34c   -2.0000
iter: 154 03:29:20   -11.451841c -6.36  -5.43c   -2.0000
iter: 155 03:30:22   -11.451841c -5.04  -6.07c   -2.0000
iter: 156 03:31:24   -11.451841c -5.76  -5.95c   -2.0000
iter: 157 03:32:27   -11.451841c -5.72  -5.89c   -2.0000
iter: 158 03:33:21   -11.451841c -5.69  -6.33c   -2.0000
iter: 159 03:33:30   -11.451841c -5.79  -5.52c   -2.0000
iter: 160 03:34:41   -11.451840c -4.57  -5.53c   -2.0000
iter: 161 03:35:43   -11.451841c -5.34  -5.95c   -2.0000
iter: 162 03:37:02   -11.451840c -4.19  -6.05c   -2.0000
iter: 163 03:38:04   -11.451840c -4.21  -5.74c   -2.0000
iter: 164 03:39:16   -11.451840c -4.52  -5.31c   -2.0000
iter: 165 03:39:26   -11.451841c -5.63  -5.76c   -2.0000
iter: 166 03:40:24   -11.451841c -5.92  -5.12c   -2.0000
iter: 167 03:41:34   -11.451841c -5.57  -5.54c   -2.0000
iter: 168 03:42:44   -11.451841c -5.95  -5.89c   -2.0000
iter: 169 03:44:30   -11.451840c -4.10  -5.64c   -2.0000
iter: 170 03:46:14   -11.451840c -3.78  -5.59c   -2.0000
iter: 171 03:47:32   -11.451839c -3.38  -5.99c   -2.0000
iter: 172 03:48:54   -11.451841c -5.81  -5.75c   -2.0000
iter: 173 03:49:03   -11.451841c -6.10  -5.51c   -2.0000
iter: 174 03:49:13   -11.451841c -5.47  -6.00c   -2.0000
iter: 175 03:49:23   -11.451841c -5.20  -5.67c   -2.0000
iter: 176 03:51:14   -11.451563c -1.21  -6.07c   -2.0000
iter: 177 03:53:07   -11.451839c -3.49  -5.17c   -2.0000
iter: 178 03:54:58   -11.451812c -2.15  -6.11c   -2.0000
iter: 179 03:56:49   -11.451841c -5.06  -6.25c   -2.0000
iter: 180 03:56:59   -11.451841c -6.45  -5.94c   -2.0000
iter: 181 03:57:09   -11.451841c -4.79  -5.59c   -2.0000
iter: 182 03:57:19   -11.451841c -5.26  -6.02c   -2.0000
iter: 183 03:58:01   -11.451841c -5.36  -5.61c   -2.0000
iter: 184 03:58:11   -11.451841c -5.22  -6.10c   -2.0000
iter: 185 03:58:21   -11.451841c -5.82  -6.18c   -2.0000
iter: 186 03:58:31   -11.451841c -6.11  -6.10c   -2.0000
iter: 187 03:58:41   -11.451841c -5.73  -6.25c   -2.0000
iter: 188 03:58:51   -11.451841c -6.09  -6.50c   -2.0000
iter: 189 03:59:00   -11.451841c -5.98  -5.82c   -2.0000
iter: 190 03:59:58   -11.451841c -5.08  -5.37c   -2.0000
iter: 191 04:00:08   -11.451841c -5.90  -6.29c   -2.0000
iter: 192 04:00:18   -11.451841c -6.06  -5.81c   -2.0000
iter: 193 04:00:28   -11.451841c -5.49  -5.94c   -2.0000
iter: 194 04:01:14   -11.451841c -4.75  -6.04c   -2.0000
iter: 195 04:01:24   -11.451841c -4.86  -5.69c   -2.0000
iter: 196 04:02:34   -11.451840c -4.93  -5.54c   -2.0000
iter: 197 04:04:25   -11.451828c -2.88  -6.16c   -2.0000
iter: 198 04:06:16   -11.451840c -3.74  -5.92c   -2.0000
iter: 199 04:07:35   -11.451797c -1.97  -5.94c   -2.0000
iter: 200 04:08:41   -11.451841c -7.34  -5.49c   -2.0000
iter: 201 04:08:51   -11.451841c -7.70c -6.42c   -2.0000

Occupied states converged after 2349 KS and 2685 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  04:08:52  -17.317923     2.2e-01
iter:   2  04:08:55  -17.318904     2.8e-01
iter:   3  04:08:56  -17.313298     4.5e+00
iter:   4  04:08:58  -17.317106     2.7e+00
iter:   5  04:08:59  -17.318053     3.6e+00
iter:   6  04:09:01  -17.319162     1.1e+00
iter:   7  04:09:03  -17.318827     3.1e+00
iter:   8  04:09:04  -17.314724     1.5e+01
iter:   9  04:09:06  -17.301938     5.0e+01
iter:  10  04:09:07  -17.319681     1.2e+00
iter:  11  04:09:09  -17.320076     2.7e-01
iter:  12  04:09:10  -17.318355     4.6e+00
iter:  13  04:09:12  -17.318858     2.5e+00
iter:  14  04:09:14  -17.311537     2.2e+01
iter:  15  04:09:15  -17.319457     1.0e-01
iter:  16  04:09:17  -17.319560     2.4e-02
iter:  17  04:09:18  -17.319539     5.5e-01
iter:  18  04:09:20  -17.319526     7.2e-01
iter:  19  04:09:21  -17.318171     4.6e+00
iter:  20  04:09:23  -17.319824     1.0e-02
iter:  21  04:09:24  -17.319694     3.5e-01
iter:  22  04:09:26  -17.319566     5.0e-01
iter:  23  04:09:28  -17.316330     9.2e+00
iter:  24  04:09:29  -17.319538     1.6e-01
iter:  25  04:09:31  -17.319616     6.8e-03
iter:  26  04:09:32  -17.319540     2.8e-01
iter:  27  04:09:34  -17.319465     5.1e-01
iter:  28  04:09:35  -17.319193     1.3e+00
iter:  29  04:09:37  -17.319673     2.0e-02
iter:  30  04:09:39  -17.319692     1.3e-02
iter:  31  04:09:40  -17.319693     6.6e-02
iter:  32  04:09:42  -17.319607     2.7e-01
iter:  33  04:09:43  -17.319606     1.6e-01
iter:  34  04:09:45  -17.319669     9.0e-03
iter:  35  04:09:46  -17.319668     1.8e-02
iter:  36  04:09:48  -17.319664     2.9e-02
iter:  37  04:09:49  -17.319277     1.2e+00
iter:  38  04:09:51  -17.319679     1.8e-02
iter:  39  04:09:53  -17.319690     5.3e-04
iter:  40  04:09:54  -17.319693     1.7e-02
iter:  41  04:09:56  -17.319681     5.5e-02
iter:  42  04:09:57  -17.319694     4.8e-03
iter:  43  04:09:59  -17.319690     9.7e-04
iter:  44  04:10:00  -17.319646     8.5e-02
iter:  45  04:10:02  -17.319605     1.6e-01
iter:  46  04:10:03  -17.319671     2.0e-03
iter:  47  04:10:05  -17.319673     4.2e-04

Unoccupied orbitals converged after 47 iterations

Converged after 201 iterations.

Dipole moment: (0.000053, -0.000020, 0.617924) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.676138)
   1 C  ( 0.000000,  0.000000,  0.020452)
   2 H  ( 0.000000,  0.000000, -0.049371)
   3 H  ( 0.000000,  0.000000, -0.049372)

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

Kinetic:         +7.726847
Potential:      -10.486173
External:        +0.000000
XC:             -12.769837
Entropy (-ST):   +0.000000
Local:           +0.341968
SIC:             +3.735354
--------------------------
Free energy:    -11.451841
Extrapolated:   -11.451841

Spin contamination: 0.111517 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.39321    1.00000    -40.85940    1.00000
    1    -26.41114    1.00000    -27.40531    1.00000
    2    -22.91040    1.00000    -24.99999    1.00000
    3    -21.59483    1.00000    -23.86238    1.00000
    4    -21.11699    1.00000    -22.77302    1.00000
    5    -10.41393    0.00000    -19.35756    1.00000
    6     -6.79612    0.00000     -3.52792    1.00000
    7     -1.36401    0.00000     -6.97067    0.00000
    8     -0.66092    0.00000     -1.46409    0.00000
    9     -0.25913    0.00000     -1.39523    0.00000
   10      0.05156    0.00000     -0.96952    0.00000
   11      0.36195    0.00000     -0.55210    0.00000
   12      0.54906    0.00000     -0.13324    0.00000
   13      0.57794    0.00000     -0.11048    0.00000
   14      0.68267    0.00000     -0.02041    0.00000
   15      0.74263    0.00000      0.16061    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
    1    -29.46866    1.00000    2    -29.21062    1.00000
    3    -27.26327    1.00000    0    -29.21029    1.00000
    4    -27.26289    1.00000    1    -26.53286    1.00000
    2    -23.71592    1.00000    6    -26.53284    1.00000
    0    -23.71582    1.00000    4    -23.80876    1.00000
    5    -10.38403    0.00000    3    -23.80870    1.00000
    6     -6.79539    0.00000    7     -6.93565    0.00000
    7     -1.09012    0.00000    5     -3.68152    1.00000
    8     -0.19685    0.00000    8     -1.37663    0.00000
    9     -0.16030    0.00000    9     -1.18035    0.00000
   10      0.05059    0.00000   10     -1.00330    0.00000
   12      0.09077    0.00000   13     -0.38628    0.00000
   14      0.29383    0.00000   11     -0.32749    0.00000
   15      0.48057    0.00000   14     -0.25403    0.00000
   11      0.56180    0.00000   12     -0.15158    0.00000
   13      0.62081    0.00000   15      0.16018    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.062229  -9.378799  -0.316570    1.000  1.000
band:   1   12.103093 -12.552603  -0.449511    1.000  1.000
band:   2    9.062192  -9.378768  -0.316576    1.000  1.000
band:   3    9.883358 -10.266576  -0.383218    1.000  1.000
band:   4    9.883321 -10.266536  -0.383216    1.000  1.000
---------------------------------------------------------
Total       49.994191 -51.843282  -1.849091


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.632551 -10.941452  -0.308902    1.000  1.000
band:   1   11.688144 -12.044293  -0.356149    1.000  1.000
band:   2   10.632577 -10.941472  -0.308895    1.000  1.000
band:   3    9.941047 -10.088150  -0.147102    1.000  1.000
band:   4    9.941057 -10.088159  -0.147102    1.000  1.000
band:   5    2.221084  -2.483039  -0.261956    1.000  1.000
band:   6   11.688136 -12.044293  -0.356156    1.000  1.000
---------------------------------------------------------
Total       66.744595 -68.630858  -1.886263


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.419     0.419   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.070     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:                                0.115     0.115   0.0% |
 Hartree integrate/restrict:                 0.191     0.191   0.0% |
 Poisson:                                    0.715     0.048   0.0% |
  Communicate from 1D:                       0.126     0.126   0.0% |
  Communicate from 2D:                       0.095     0.095   0.0% |
  Communicate to 1D:                         0.076     0.076   0.0% |
  Communicate to 2D:                         0.182     0.182   0.0% |
  FFT 1D:                                    0.064     0.064   0.0% |
  FFT 2D:                                    0.124     0.124   0.0% |
 XC 3D grid:                                 3.003     3.003   0.0% |
 vbar:                                       0.042     0.042   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               36115.438     7.319   0.0% |
 Apply hamiltonian:                          0.184     0.184   0.0% |
 Direct Minimisation step:               35367.425   227.265   0.6% |
  Get Search Direction:                   1448.534  1448.534   4.0% |-|
  Gradient unoccupied orbitals:             18.298     7.970   0.0% |
   Apply hamiltonian:                        5.809     5.809   0.0% |
   Orthonormalize:                           4.519     0.010   0.0% |
    calc_s_matrix:                           0.784     0.784   0.0% |
    inverse-cholesky:                        0.213     0.213   0.0% |
    projections:                             0.005     0.005   0.0% |
    rotate_psi_s:                            3.506     3.506   0.0% |
  Inner loop:                            33641.306   531.464   1.5% ||
   Density:                                  0.825     0.000   0.0% |
    Atomic density matrices:                 0.117     0.117   0.0% |
    Mix:                                     0.569     0.569   0.0% |
    Multipole moments:                       0.042     0.042   0.0% |
    Pseudo density:                          0.096     0.096   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 26544.564   163.045   0.5% |
    KS e/g grid calculations:             1999.586    65.363   0.2% |
     Apply hamiltonian:                   1934.223  1934.223   5.3% |-|
    SIC e/g grid calculations:           24148.853   132.377   0.4% |
     Get Pseudo Potential:               20525.787 20525.787  56.7% |----------------------|
     PAW:                                 3490.689  3490.689   9.6% |---|
    Unitary gradients:                     233.081   233.081   0.6% |
   Hamiltonian:                              8.849     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:                             0.272     0.272   0.0% |
    Hartree integrate/restrict:              0.256     0.256   0.0% |
    New Kinetic Energy:                      1.622     1.622   0.0% |
    Poisson:                                 1.167     0.067   0.0% |
     Communicate from 1D:                    0.203     0.203   0.0% |
     Communicate from 2D:                    0.178     0.178   0.0% |
     Communicate to 1D:                      0.168     0.168   0.0% |
     Communicate to 2D:                      0.258     0.258   0.0% |
     FFT 1D:                                 0.105     0.105   0.0% |
     FFT 2D:                                 0.188     0.188   0.0% |
    XC 3D grid:                              5.502     5.502   0.0% |
    vbar:                                    0.025     0.025   0.0% |
   Unitary matrix:                           1.486     1.486   0.0% |
   Update Kohn-Sham energy:               6554.118     0.133   0.0% |
    Density:                               492.021     0.069   0.0% |
     Atomic density matrices:               79.150    79.150   0.2% |
     Mix:                                  336.490   336.490   0.9% |
     Multipole moments:                     18.087    18.087   0.0% |
     Pseudo density:                        58.225    58.140   0.2% |
      Symmetrize density:                    0.085     0.085   0.0% |
    Hamiltonian:                          6061.964     5.866   0.0% |
     Atomic:                                 0.578     0.557   0.0% |
      XC Correction:                         0.021     0.021   0.0% |
     Calculate atomic Hamiltonians:          0.770     0.770   0.0% |
     Communicate:                          202.291   202.291   0.6% |
     Hartree integrate/restrict:           198.341   198.341   0.5% |
     New Kinetic Energy:                   776.465   776.465   2.1% ||
     Poisson:                              931.924    51.347   0.1% |
      Communicate from 1D:                 163.765   163.765   0.5% |
      Communicate from 2D:                 154.181   154.181   0.4% |
      Communicate to 1D:                   138.160   138.160   0.4% |
      Communicate to 2D:                   196.321   196.321   0.5% |
      FFT 1D:                               79.897    79.897   0.2% |
      FFT 2D:                              148.253   148.253   0.4% |
     XC 3D grid:                          3927.719  3927.719  10.8% |---|
     vbar:                                  18.009    18.009   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           32.022     0.056   0.0% |
   calc_s_matrix:                            4.993     4.993   0.0% |
   inverse-cholesky:                         9.147     9.147   0.0% |
   projections:                              0.026     0.026   0.0% |
   rotate_psi_s:                            17.800    17.800   0.0% |
 Initial Localization:                     730.683    14.370   0.0% |
  Inner loop:                              716.313     3.007   0.0% |
   Energy and gradients:                   713.297     0.891   0.0% |
    SIC e/g grid calculations:             709.639     2.137   0.0% |
     Get Pseudo Potential:                 617.661   617.661   1.7% ||
     PAW:                                   89.841    89.841   0.2% |
    Unitary gradients:                       2.767     2.767   0.0% |
   Unitary matrix:                           0.009     0.009   0.0% |
 Inner loop:                                 7.142     0.831   0.0% |
  Energy and gradients:                      5.040     0.056   0.0% |
   KS e/g grid calculations:                 0.200     0.021   0.0% |
    Apply hamiltonian:                       0.179     0.179   0.0% |
   SIC e/g grid calculations:                4.745     0.087   0.0% |
    Get Pseudo Potential:                    3.580     3.580   0.0% |
    PAW:                                     1.078     1.078   0.0% |
   Unitary gradients:                        0.039     0.039   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.270     0.000   0.0% |
   Density:                                  0.086     0.000   0.0% |
    Atomic density matrices:                 0.015     0.015   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.020     0.020   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.185     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:                             0.034     0.034   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.075     0.075   0.0% |
    Poisson:                                 0.201     0.009   0.0% |
     Communicate from 1D:                    0.033     0.033   0.0% |
     Communicate from 2D:                    0.025     0.025   0.0% |
     Communicate to 1D:                      0.029     0.029   0.0% |
     Communicate to 2D:                      0.040     0.040   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.037     0.037   0.0% |
    XC 3D grid:                              0.822     0.822   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.282     0.000   0.0% |
  Orthonormalize:                            0.282     0.000   0.0% |
   calc_s_matrix:                            0.066     0.066   0.0% |
   inverse-cholesky:                         0.122     0.122   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.093     0.093   0.0% |
 SIC e/g grid calculations:                  2.404     0.079   0.0% |
  Get Pseudo Potential:                      1.784     1.784   0.0% |
  PAW:                                       0.541     0.541   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      96.036    96.036   0.3% |
-------------------------------------------------------------------
Total:                                             36215.965 100.0%

Memory usage: 2.05 GiB
Date: Fri Aug 18 04:10:18 2023
