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

User:   aes38@compute-76
Date:   Thu Aug 17 18:06:44 2023
Arch:   x86_64
Pid:    613895
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/FDsic/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/firstext/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: 328.11 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: 426.04 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  18:08:53    0.000000     8.591914     8.591914      5.3e+00      2.4e+00
iter:   2  18:09:12    0.000000     7.730781     7.730781      5.2e+00      1.6e+00
iter:   3  18:09:31    0.000000     6.973528     6.973528      7.8e+00      1.0e+00
iter:   4  18:09:48    0.000000     6.635286     6.635286      1.2e+01      1.2e+00
iter:   5  18:10:25    0.000000     6.246573     6.246573      5.8e+00      1.3e+00
iter:   6  18:10:44    0.000000     5.902432     5.902432      2.5e+01      1.0e+00
iter:   7  18:11:23    0.000000     5.575362     5.575362      3.2e+00      8.0e-01
iter:   8  18:11:42    0.000000     5.443416     5.443416      9.6e+00      7.9e-01
iter:   9  18:12:02    0.000000     5.175232     5.175232      1.1e+01      4.6e-01
iter:  10  18:12:21    0.000000     5.026637     5.026637      2.4e+01      4.0e-01
iter:  11  18:12:40    0.000000     4.978651     4.978651      5.3e+00      8.7e-01
iter:  12  18:13:00    0.000000     4.919444     4.919444      1.1e+01      4.2e-01
iter:  13  18:13:20    0.000000     4.891125     4.891125      3.3e+00      1.7e-01
iter:  14  18:13:38    0.000000     4.879470     4.879470      1.5e+00      1.1e-01
iter:  15  18:13:58    0.000000     4.874135     4.874135      1.4e+00      1.4e-01
iter:  16  18:14:17    0.000000     4.868795     4.868795      1.1e+00      8.8e-02
iter:  17  18:14:36    0.000000     4.865874     4.865874      2.6e+00      1.1e-01
iter:  18  18:14:56    0.000000     4.861572     4.861572      1.1e+00      5.3e-02
iter:  19  18:15:15    0.000000     4.859989     4.859989      1.2e+00      4.2e-02
iter:  20  18:15:34    0.000000     4.857996     4.857996      6.9e-01      4.5e-02
iter:  21  18:15:53    0.000000     4.855630     4.855630      5.0e-01      6.3e-02
iter:  22  18:16:31    0.000000     4.852443     4.852443      4.9e-01      6.8e-02
iter:  23  18:16:51    0.000000     4.850961     4.850961      1.7e+00      1.2e-01
iter:  24  18:17:10    0.000000     4.848474     4.848474      1.8e+00      7.8e-02
iter:  25  18:17:28    0.000000     4.845489     4.845489      3.4e-01      4.3e-02
iter:  26  18:17:47    0.000000     4.844478     4.844478      2.1e-01      2.7e-02
iter:  27  18:18:06    0.000000     4.843799     4.843799      1.5e+00      5.3e-02
iter:  28  18:18:24    0.000000     4.843313     4.843313      5.5e-01      2.3e-02
iter:  29  18:18:43    0.000000     4.843069     4.843069      2.0e-01      1.5e-02
iter:  30  18:19:02    0.000000     4.842830     4.842830      1.6e-01      1.5e-02
iter:  31  18:19:21    0.000000     4.842503     4.842503      3.3e-01      2.1e-02
iter:  32  18:20:00    0.000000     4.842274     4.842274      2.0e-01      1.9e-02
iter:  33  18:20:18    0.000000     4.842069     4.842069      1.4e-01      1.4e-02
iter:  34  18:20:37    0.000000     4.841770     4.841770      2.1e-01      1.9e-02
iter:  35  18:20:55    0.000000     4.841499     4.841499      4.0e-01      1.6e-02
iter:  36  18:21:33    0.000000     4.840493     4.840493      2.5e-01      2.5e-02
iter:  37  18:22:11    0.000000     4.840081     4.840081      2.1e+00      2.3e-02
iter:  38  18:22:30    0.000000     4.839750     4.839750      5.1e-01      1.8e-02
iter:  39  18:22:49    0.000000     4.839344     4.839344      4.6e-01      1.5e-02
iter:  40  18:23:08    0.000000     4.839263     4.839263      5.2e-01      2.2e-02
iter:  41  18:23:27    0.000000     4.839195     4.839195      5.3e-01      1.6e-02
iter:  42  18:23:43    0.000000     4.839102     4.839102      4.4e-01      1.1e-02
iter:  43  18:24:01    0.000000     4.839030     4.839030      1.1e-01      6.4e-03
iter:  44  18:24:20    0.000000     4.839005     4.839005      1.3e-01      6.2e-03
iter:  45  18:24:38    0.000000     4.838994     4.838994      4.6e-02      3.4e-03
iter:  46  18:24:57    0.000000     4.838985     4.838985      9.3e-02      4.2e-03
iter:  47  18:25:15    0.000000     4.838977     4.838977      1.4e-01      5.2e-03
iter:  48  18:25:34    0.000000     4.838976     4.838976      1.1e-01      6.7e-03
iter:  49  18:25:52    0.000000     4.838975     4.838975      9.7e-02      5.9e-03
iter:  50  18:26:10    0.000000     4.838973     4.838973      6.8e-02      4.3e-03
iter:  51  18:26:28    0.000000     4.838971     4.838971      3.0e-02      2.2e-03
iter:  52  18:26:47    0.000000     4.838970     4.838970      5.4e-03      7.6e-04
iter:  53  18:27:06    0.000000     4.838970     4.838970      1.3e-02      5.1e-04
iter:  54  18:27:25    0.000000     4.838970     4.838970      9.2e-03      5.1e-04
iter:  55  18:27:43    0.000000     4.838970     4.838970      1.0e-02      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:61
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:02:26   -14.912550  +0.06  -6.34c   -2.0000
iter:   2 19:16:39   -15.079139  -0.61  -5.78c   -2.0000
iter:   3 19:26:44   -15.086047  -0.33  -2.71    -2.0000
iter:   4 19:34:29   -15.094172  -1.05  -5.58c   -2.0000
iter:   5 19:42:24   -15.095847  -1.15  -5.38c   -2.0000
iter:   6 19:50:03   -15.094945c -0.45  -5.82c   -2.0000
iter:   7 19:56:11   -15.096627c -1.92  -4.70c   -2.0000
iter:   8 20:00:57   -15.096736c -2.14  -5.51c   -2.0000
iter:   9 20:06:58   -15.096736c -1.76  -5.44c   -2.0000
iter:  10 20:10:02   -15.096725c -1.67  -5.66c   -2.0000
iter:  11 20:12:02   -15.096818c -3.25  -5.88c   -2.0000
iter:  12 20:13:11   -15.096821c -4.06  -4.93c   -2.0000
iter:  13 20:15:51   -15.096822c -3.64  -5.75c   -2.0000
iter:  14 20:17:38   -15.096816c -2.76  -4.68c   -2.0000
iter:  15 20:18:45   -15.096823c -4.55  -5.16c   -2.0000
iter:  16 20:19:53   -15.096823c -5.93  -5.70c   -2.0000
iter:  17 20:21:01   -15.096823c -5.72  -5.54c   -2.0000
iter:  18 20:22:09   -15.096823c -4.23  -5.47c   -2.0000
iter:  19 20:23:18   -15.096823c -5.35  -5.81c   -2.0000
iter:  20 20:24:27   -15.096823c -5.76  -6.07c   -2.0000
iter:  21 20:25:35   -15.096823c -5.35  -5.79c   -2.0000
iter:  22 20:26:44   -15.096823c -4.58  -5.66c   -2.0000
iter:  23 20:27:50   -15.096823c -4.99  -5.64c   -2.0000
iter:  24 20:28:58   -15.096823c -4.54  -5.57c   -2.0000
iter:  25 20:30:07   -15.096824c -5.63  -5.58c   -2.0000
iter:  26 20:31:14   -15.096824c -4.53  -5.37c   -2.0000
iter:  27 20:32:22   -15.096824c -4.48  -5.26c   -2.0000
iter:  28 20:33:30   -15.096824c -5.05  -5.68c   -2.0000
iter:  29 20:34:39   -15.096824c -4.60  -5.28c   -2.0000
iter:  30 20:35:45   -15.096823c -3.93  -5.31c   -2.0000
iter:  31 20:36:54   -15.096824c -4.90  -5.83c   -2.0000
iter:  32 20:38:03   -15.096824c -5.18  -5.57c   -2.0000
iter:  33 20:39:12   -15.096824c -5.17  -5.72c   -2.0000
iter:  34 20:40:19   -15.096822c -3.43  -5.18c   -2.0000
iter:  35 20:41:27   -15.096824c -5.52  -5.69c   -2.0000
iter:  36 20:42:34   -15.096824c -6.91  -6.29c   -2.0000
iter:  37 20:43:42   -15.096824c -5.12  -5.74c   -2.0000
iter:  38 20:44:51   -15.096824c -4.47  -5.69c   -2.0000
iter:  39 20:46:00   -15.096824c -5.12  -5.79c   -2.0000
iter:  40 20:47:11   -15.096824c -5.73  -5.61c   -2.0000
iter:  41 20:48:19   -15.096824c -4.97  -5.67c   -2.0000
iter:  42 20:49:27   -15.096824c -4.01  -5.40c   -2.0000
iter:  43 20:50:37   -15.096824c -5.33  -5.82c   -2.0000
iter:  44 20:51:46   -15.096824c -5.65  -5.84c   -2.0000
iter:  45 20:52:53   -15.096824c -5.22  -5.72c   -2.0000
iter:  46 20:54:02   -15.096824c -4.34  -5.67c   -2.0000
iter:  47 20:55:09   -15.096824c -5.35  -5.94c   -2.0000
iter:  48 20:56:17   -15.096824c -6.00  -5.93c   -2.0000
iter:  49 20:57:24   -15.096824c -5.37  -5.88c   -2.0000
iter:  50 20:58:34   -15.096824c -4.34  -5.74c   -2.0000
iter:  51 20:59:42   -15.096824c -5.35  -6.24c   -2.0000
iter:  52 21:00:52   -15.096824c -6.33  -6.14c   -2.0000
iter:  53 21:02:00   -15.096824c -5.74  -6.11c   -2.0000
iter:  54 21:03:06   -15.096824c -4.84  -5.84c   -2.0000
iter:  55 21:04:15   -15.096824c -5.41  -5.99c   -2.0000
iter:  56 21:05:22   -15.096824c -6.38  -6.45c   -2.0000
iter:  57 21:06:28   -15.096824c -5.61  -6.25c   -2.0000
iter:  58 21:07:38   -15.096824c -5.76  -5.98c   -2.0000
iter:  59 21:08:46   -15.096824c -4.36  -5.84c   -2.0000
iter:  60 21:09:55   -15.096824c -6.03  -6.13c   -2.0000
iter:  61 21:11:04   -15.096824c -7.18  -6.66c   -2.0000
iter:  62 21:12:13   -15.096824c -6.40  -6.27c   -2.0000
iter:  63 21:13:22   -15.096824c -5.80  -6.41c   -2.0000
iter:  64 21:14:31   -15.096824c -6.44  -6.22c   -2.0000
iter:  65 21:15:40   -15.096824c -6.73  -6.50c   -2.0000
iter:  66 21:16:48   -15.096824c -6.49  -6.20c   -2.0000
iter:  67 21:17:58   -15.096824c -5.30  -6.22c   -2.0000
iter:  68 21:19:05   -15.096824c -6.55  -6.63c   -2.0000
iter:  69 21:20:14   -15.096824c -7.25  -6.62c   -2.0000
iter:  70 21:21:24   -15.096824c -6.63  -6.50c   -2.0000
iter:  71 21:22:33   -15.096824c -5.65  -6.41c   -2.0000
iter:  72 21:23:43   -15.096824c -6.58  -6.60c   -2.0000
iter:  73 21:24:54   -15.096824c -7.06  -6.55c   -2.0000
iter:  74 21:26:03   -15.096824c -6.42  -6.49c   -2.0000
iter:  75 21:27:10   -15.096824c -5.31  -6.26c   -2.0000
iter:  76 21:28:18   -15.096824c -6.15  -6.58c   -2.0000
iter:  77 21:29:26   -15.096824c -7.04  -6.50c   -2.0000
iter:  78 21:30:33   -15.096824c -6.44  -6.50c   -2.0000
iter:  79 21:31:39   -15.096824c -5.04  -6.11c   -2.0000
iter:  80 21:32:45   -15.096824c -6.06  -6.79c   -2.0000
iter:  81 21:33:54   -15.096824c -7.14  -6.61c   -2.0000
iter:  82 21:35:03   -15.096824c -6.41  -6.52c   -2.0000
iter:  83 21:36:10   -15.096824c -6.14  -6.37c   -2.0000
iter:  84 21:37:19   -15.096824c -5.27  -6.18c   -2.0000
iter:  85 21:38:28   -15.096824c -7.01  -6.48c   -2.0000
iter:  86 21:39:36   -15.096824c -7.08  -6.78c   -2.0000
iter:  87 21:40:45   -15.096824c -6.28  -6.36c   -2.0000
iter:  88 21:41:54   -15.096824c -4.87  -6.21c   -2.0000
iter:  89 21:43:01   -15.096824c -6.60  -6.45c   -2.0000
iter:  90 21:44:12   -15.096824c -7.83c -7.13c   -2.0000

Occupied states converged after 255 KS and 417 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:44:22   -6.743857     5.3e-02
iter:   2  21:44:36   -6.744864     1.9e-02
iter:   3  21:44:50   -6.744987     2.6e-01
iter:   4  21:45:04   -6.745120     1.9e-01
iter:   5  21:45:18   -6.745236     1.6e-02
iter:   6  21:45:31   -6.745238     6.4e-02
iter:   7  21:45:45   -6.744958     4.9e-01
iter:   8  21:45:58   -6.744863     7.2e-01
iter:   9  21:46:11   -6.745171     3.8e-02
iter:  10  21:46:26   -6.745205     6.3e-03
iter:  11  21:46:41   -6.745203     5.1e-02
iter:  12  21:46:55   -6.745185     7.0e-02
iter:  13  21:47:08   -6.745052     3.1e-01
iter:  14  21:47:22   -6.745176     2.9e-03
iter:  15  21:47:36   -6.745185     5.6e-03
iter:  16  21:47:49   -6.745190     1.8e-02
iter:  17  21:48:03   -6.745155     1.3e-01
iter:  18  21:48:17   -6.745201     4.6e-03
iter:  19  21:48:31   -6.745204     1.1e-03
iter:  20  21:48:46   -6.745203     6.5e-03
iter:  21  21:49:00   -6.745193     3.8e-02
iter:  22  21:49:14   -6.745204     2.1e-03
iter:  23  21:49:28   -6.745205     7.1e-04
iter:  24  21:49:43   -6.745202     3.2e-03
iter:  25  21:49:56   -6.745182     4.3e-02
iter:  26  21:50:10   -6.745197     4.3e-03
iter:  27  21:50:23   -6.745197     7.0e-04
iter:  28  21:50:37   -6.745194     3.1e-03
iter:  29  21:50:50   -6.745185     1.7e-02
iter:  30  21:51:06   -6.745181     5.7e-03
iter:  31  21:51:20   -6.745184     5.3e-04
iter:  32  21:51:34   -6.745184     1.9e-03
iter:  33  21:51:48   -6.745183     1.5e-03
iter:  34  21:52:03   -6.745165     4.5e-02
iter:  35  21:52:16   -6.745182     8.5e-04
iter:  36  21:52:31   -6.745183     2.1e-04

Unoccupied orbitals converged after 36 iterations

Converged after 90 iterations.

Dipole moment: (-0.001186, -0.001622, -0.195753) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.778019)
   1 C  ( 0.000000,  0.000000, -0.225356)
   2 H  ( 0.000000,  0.000000, -0.027531)
   3 H  ( 0.000000,  0.000000, -0.026923)

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

Kinetic:        +17.892017
Potential:      -17.698892
External:        +0.000000
XC:             -19.280901
Entropy (-ST):   +0.000000
Local:           +0.348013
SIC:             +3.642939
--------------------------
Free energy:    -15.096824
Extrapolated:   -15.096824

Spin contamination: 0.017254 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.17881    1.00000    -36.42910    1.00000
    1    -21.52588    1.00000    -22.59702    1.00000
    2    -18.25223    1.00000    -20.36974    1.00000
    3    -17.22922    1.00000    -19.19847    1.00000
    4    -15.92356    1.00000    -18.39779    1.00000
    5     -6.30781    0.00000    -14.58700    1.00000
    6     -1.40778    0.00000     -8.22913    1.00000
    7     -0.14940    0.00000     -0.45706    0.00000
    8      0.31622    0.00000      0.19758    0.00000
    9      0.32034    0.00000      0.20692    0.00000
   10      0.47798    0.00000      0.30589    0.00000
   11      0.63799    0.00000      0.54673    0.00000
   12      0.68593    0.00000      0.66254    0.00000
   13      0.82499    0.00000      0.74329    0.00000
   14      0.87169    0.00000      0.78491    0.00000
   15      0.92322    0.00000      0.83112    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
    2    -24.81691    1.00000    5    -29.31496    1.00000
    4    -22.02445    1.00000    1    -21.47792    1.00000
    1    -22.02085    1.00000    6    -20.88265    1.00000
    3    -19.12738    1.00000    3    -20.88154    1.00000
    0    -19.12011    1.00000    4    -18.05626    1.00000
    5     -6.30774    0.00000    2    -17.88750    1.00000
    6     -1.40777    0.00000    0    -11.30742    1.00000
    7     -0.05997    0.00000    7     -0.43744    0.00000
    8      0.31222    0.00000    9      0.19084    0.00000
    9      0.32599    0.00000    8      0.21377    0.00000
   10      0.47795    0.00000   10      0.30589    0.00000
   11      0.59008    0.00000   11      0.55671    0.00000
   12      0.67682    0.00000   12      0.66140    0.00000
   13      0.83128    0.00000   13      0.73626    0.00000
   14      0.84555    0.00000   14      0.76908    0.00000
   15      0.90894    0.00000   15      0.82540    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    8.858412  -9.128362  -0.269950    1.000  1.000
band:   1    9.822237 -10.190041  -0.367804    1.000  1.000
band:   2   11.708509 -12.129846  -0.421337    1.000  1.000
band:   3    8.859796  -9.129220  -0.269424    1.000  1.000
band:   4    9.822991 -10.190692  -0.367702    1.000  1.000
---------------------------------------------------------
Total       49.071945 -50.768162  -1.696217


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    6.827596  -7.296313  -0.468717    1.000  1.000
band:   1   11.513189 -11.814471  -0.301282    1.000  1.000
band:   2    8.647507  -8.816260  -0.168753    1.000  1.000
band:   3   11.122418 -11.407824  -0.285406    1.000  1.000
band:   4    8.687826  -8.851793  -0.163966    1.000  1.000
band:   5   11.700015 -11.928322  -0.228307    1.000  1.000
band:   6   11.331592 -11.661881  -0.330289    1.000  1.000
---------------------------------------------------------
Total       69.830143 -71.776864  -1.946721


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.405     0.405   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.945     0.018   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:                                0.164     0.164   0.0% |
 Hartree integrate/restrict:                 0.157     0.157   0.0% |
 Poisson:                                    0.726     0.038   0.0% |
  Communicate from 1D:                       0.142     0.142   0.0% |
  Communicate from 2D:                       0.107     0.107   0.0% |
  Communicate to 1D:                         0.098     0.098   0.0% |
  Communicate to 2D:                         0.159     0.159   0.0% |
  FFT 1D:                                    0.056     0.056   0.0% |
  FFT 2D:                                    0.125     0.125   0.0% |
 XC 3D grid:                                 2.870     2.870   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               13520.196    10.740   0.1% |
 Apply hamiltonian:                          2.117     2.117   0.0% |
 Direct Minimisation step:               12278.357   267.845   2.0% ||
  Get Search Direction:                   2073.511  2073.511  15.2% |-----|
  Gradient unoccupied orbitals:             67.928    16.176   0.1% |
   Apply hamiltonian:                       42.882    42.882   0.3% |
   Orthonormalize:                           8.870     0.012   0.0% |
    calc_s_matrix:                           1.703     1.703   0.0% |
    inverse-cholesky:                        2.971     2.971   0.0% |
    projections:                             0.005     0.005   0.0% |
    rotate_psi_s:                            4.179     4.179   0.0% |
  Inner loop:                             9846.101   180.690   1.3% ||
   Density:                                  0.749     0.000   0.0% |
    Atomic density matrices:                 0.061     0.061   0.0% |
    Mix:                                     0.560     0.560   0.0% |
    Multipole moments:                       0.043     0.043   0.0% |
    Pseudo density:                          0.085     0.084   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  8451.200    24.721   0.2% |
    KS e/g grid calculations:              466.621    10.365   0.1% |
     Apply hamiltonian:                    456.256   456.256   3.3% ||
    SIC e/g grid calculations:            7900.840    23.014   0.2% |
     Get Pseudo Potential:                6879.983  6879.983  50.5% |-------------------|
     PAW:                                  997.843   997.843   7.3% |--|
    Unitary gradients:                      59.017    59.017   0.4% |
   Hamiltonian:                              8.494     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.332     0.332   0.0% |
    Hartree integrate/restrict:              0.265     0.265   0.0% |
    New Kinetic Energy:                      1.325     1.325   0.0% |
    Poisson:                                 1.146     0.062   0.0% |
     Communicate from 1D:                    0.185     0.185   0.0% |
     Communicate from 2D:                    0.159     0.159   0.0% |
     Communicate to 1D:                      0.182     0.182   0.0% |
     Communicate to 2D:                      0.241     0.241   0.0% |
     FFT 1D:                                 0.118     0.118   0.0% |
     FFT 2D:                                 0.200     0.200   0.0% |
    XC 3D grid:                              5.408     5.408   0.0% |
    vbar:                                    0.013     0.013   0.0% |
   Unitary matrix:                           0.308     0.308   0.0% |
   Update Kohn-Sham energy:               1204.660     0.026   0.0% |
    Density:                               106.055     0.022   0.0% |
     Atomic density matrices:               19.282    19.282   0.1% |
     Mix:                                   72.010    72.010   0.5% |
     Multipole moments:                      4.518     4.518   0.0% |
     Pseudo density:                        10.223    10.202   0.1% |
      Symmetrize density:                    0.021     0.021   0.0% |
    Hamiltonian:                          1098.579     0.585   0.0% |
     Atomic:                                 0.154     0.153   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.093     0.093   0.0% |
     Communicate:                           39.061    39.061   0.3% |
     Hartree integrate/restrict:            33.536    33.536   0.2% |
     New Kinetic Energy:                   179.650   179.650   1.3% ||
     Poisson:                              154.444    10.514   0.1% |
      Communicate from 1D:                  26.101    26.101   0.2% |
      Communicate from 2D:                  22.836    22.836   0.2% |
      Communicate to 1D:                    23.392    23.392   0.2% |
      Communicate to 2D:                    31.850    31.850   0.2% |
      FFT 1D:                               13.989    13.989   0.1% |
      FFT 2D:                               25.763    25.763   0.2% |
     XC 3D grid:                           688.326   688.326   5.1% |-|
     vbar:                                   2.730     2.730   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           22.972     0.081   0.0% |
   calc_s_matrix:                            4.113     4.113   0.0% |
   inverse-cholesky:                         8.077     8.077   0.1% |
   projections:                              0.027     0.027   0.0% |
   rotate_psi_s:                            10.673    10.673   0.1% |
 Initial Localization:                    1164.021    14.629   0.1% |
  Inner loop:                             1149.392     5.130   0.0% |
   Energy and gradients:                  1144.247     1.372   0.0% |
    SIC e/g grid calculations:            1138.065     3.487   0.0% |
     Get Pseudo Potential:                 989.283   989.283   7.3% |--|
     PAW:                                  145.295   145.295   1.1% |
    Unitary gradients:                       4.809     4.809   0.0% |
   Unitary matrix:                           0.015     0.015   0.0% |
 Inner loop:                                45.886     1.385   0.0% |
  Energy and gradients:                     39.913     0.063   0.0% |
   KS e/g grid calculations:                 2.102     0.045   0.0% |
    Apply hamiltonian:                       2.057     2.057   0.0% |
   SIC e/g grid calculations:               37.450     0.147   0.0% |
    Get Pseudo Potential:                   32.488    32.488   0.2% |
    PAW:                                     4.814     4.814   0.0% |
   Unitary gradients:                        0.298     0.298   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   4.588     0.000   0.0% |
   Density:                                  0.429     0.000   0.0% |
    Atomic density matrices:                 0.097     0.097   0.0% |
    Mix:                                     0.260     0.260   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.047     0.047   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.159     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:                             0.198     0.198   0.0% |
    Hartree integrate/restrict:              0.153     0.153   0.0% |
    New Kinetic Energy:                      0.635     0.635   0.0% |
    Poisson:                                 0.606     0.034   0.0% |
     Communicate from 1D:                    0.110     0.110   0.0% |
     Communicate from 2D:                    0.102     0.102   0.0% |
     Communicate to 1D:                      0.101     0.101   0.0% |
     Communicate to 2D:                      0.101     0.101   0.0% |
     FFT 1D:                                 0.050     0.050   0.0% |
     FFT 2D:                                 0.108     0.108   0.0% |
    XC 3D grid:                              2.557     2.557   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.258     0.000   0.0% |
  Orthonormalize:                            0.258     0.000   0.0% |
   calc_s_matrix:                            0.051     0.051   0.0% |
   inverse-cholesky:                         0.068     0.068   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.138     0.138   0.0% |
 SIC e/g grid calculations:                 18.817     0.101   0.0% |
  Get Pseudo Potential:                     16.314    16.314   0.1% |
  PAW:                                       2.402     2.402   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      97.582    97.582   0.7% |
-------------------------------------------------------------------
Total:                                             13622.130 100.0%

Memory usage: 2.04 GiB
Date: Thu Aug 17 21:53:45 2023
