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

User:   aes38@compute-56
Date:   Thu Aug 17 14:13:43 2023
Arch:   x86_64
Pid:    472411
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/startfd/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.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: False,
                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: fixed-uniform}
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 335.08 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': '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}

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: ks
       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: 420.01 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:17:22   -13.193489  +0.16  -4.50c   -2.0000
iter:   2 14:18:50   -13.523927  -0.65  -3.46    -2.0000
iter:   3 14:20:29   -13.590615  -0.94  -4.54c   -2.0000
iter:   4 14:22:08   -13.712716  -0.36  -4.00c   -2.0000
iter:   5 14:24:03   -13.760050  +0.48  -5.06c   -2.0000
iter:   6 14:25:44   -13.896220  +0.68  -3.43    -2.0000
iter:   7 14:27:24   -13.941262  +0.78  -0.84    -2.0000
iter:   8 14:29:07   -13.984334  +0.76  -0.85    -2.0000
iter:   9 14:30:47   -14.007544  +0.75  -0.85    -2.0000
iter:  10 14:32:26   -13.277084  -0.72  -2.59    -2.0000
iter:  11 14:34:14   -13.299927  -0.89  -4.23c   -2.0000
iter:  12 14:35:19   -13.373090  +1.25  -4.30c   -2.0000
iter:  13 14:36:57    -8.367423  +2.39  -2.98    -2.0000
iter:  14 14:38:45   -12.039574  +2.56  -4.34c   -2.0000
iter:  15 14:40:04   -13.203657  +1.12  -1.85    -2.0000
iter:  16 14:41:57   -13.455251  +1.21  -3.85    -2.0000
iter:  17 14:42:47   -13.494777  +1.06  -3.97    -2.0000
iter:  18 14:44:03   -13.581942  -0.12  -4.27c   -2.0000
iter:  19 14:45:01   -13.596558  -0.12  -3.39    -2.0000
iter:  20 14:45:55   -13.586248  +0.67  -3.22    -2.0000
iter:  21 14:46:52   -13.589593  +0.73  -3.93    -2.0000
iter:  22 14:48:01   -13.555934  +1.18  -3.71    -2.0000
iter:  23 14:49:16   -13.160605  +1.75  -2.95    -2.0000
iter:  24 14:50:31   -14.070808  +0.90  -2.36    -2.0000
iter:  25 14:51:53   -14.115700  +0.04  -4.61c   -2.0000
iter:  26 14:52:43   -14.060710  +1.34  -3.87    -2.0000
iter:  27 14:53:34   -14.135457  +1.05  -4.06c   -2.0000
iter:  28 14:54:36   -13.605259  +2.13  -3.52    -2.0000
iter:  29 14:55:15   -14.191971  +0.47  -3.74    -2.0000
iter:  30 14:55:50   -14.208185  +0.20  -4.01c   -2.0000
iter:  31 14:56:14   -14.216379  -0.51  -3.66    -2.0000
iter:  32 14:56:37   -14.199428  +0.78  -4.25c   -2.0000
iter:  33 14:57:03   -14.225010  +0.05  -4.18c   -2.0000
iter:  34 14:57:32   -14.169524  +1.16  -3.34    -2.0000
iter:  35 14:58:06   -14.234363  -0.48  -3.55    -2.0000
iter:  36 14:58:43   -15.697351  -0.82  -4.37c   -2.0000
iter:  37 14:59:03   -15.646046  +1.51  -3.90    -2.0000
iter:  38 14:59:37   -13.237269  +2.46  -2.32    -2.0000
iter:  39 15:00:14   -12.503653  +2.54  -0.93    -2.0000
iter:  40 15:00:52   -13.274838  +1.76  -0.89    -2.0000
iter:  41 15:01:39   -13.691466  +1.21  -3.63    -2.0000
iter:  42 15:02:10   -13.749191  +1.43  -4.26c   -2.0000
iter:  43 15:02:45   -12.954426  +1.49  -1.78    -2.0000
iter:  44 15:03:38    -9.576705  +2.99  -5.13c   -2.0000
iter:  45 15:04:09    -9.829181  +2.96  -5.15c   -2.0000
iter:  46 15:04:42   -13.497712  -0.62  -1.90    -2.0000
iter:  47 15:05:39   -14.039254  -1.24  -3.97    -2.0000
iter:  48 15:06:18   -13.402325  +1.56  -2.76    -2.0000
iter:  49 15:07:12   -14.222298  -0.58  -4.41c   -2.0000
iter:  50 15:07:48   -14.234040  -0.78  -3.10    -2.0000
iter:  51 15:08:38   -14.239437  -1.26  -4.31c   -2.0000
iter:  52 15:08:59   -14.239650c -1.12  -3.59    -2.0000
iter:  53 15:09:21   -14.239761c -1.15  -2.88    -2.0000
iter:  54 15:09:42   -14.239735c -1.12  -2.88    -2.0000
iter:  55 15:10:11   -14.240412c -1.72  -3.84    -2.0000
iter:  56 15:10:27   -14.239848c -0.42  -3.62    -2.0000
iter:  57 15:10:42   -14.229910  +0.48  -3.74    -2.0000
iter:  58 15:11:00   -14.233692  +0.42  -3.82    -2.0000
iter:  59 15:11:14   -14.242390  -0.15  -4.38c   -2.0000
iter:  60 15:11:29   -14.240216  +0.23  -4.21c   -2.0000
iter:  61 15:11:44   -14.247183  -0.27  -3.92    -2.0000
iter:  62 15:12:01   -14.235628  +0.57  -4.08c   -2.0000
iter:  63 15:12:18   -14.233702  +0.63  -3.95    -2.0000
iter:  64 15:12:37   -14.251395  -2.61  -3.58    -2.0000
iter:  65 15:12:59   -13.231882  +1.83  -2.46    -2.0000
iter:  66 15:13:27   -13.554343  +0.71  -4.09c   -2.0000
iter:  67 15:13:46   -13.805327  -1.24  -2.56    -2.0000
iter:  68 15:14:16   -13.586888  +0.34  -4.05c   -2.0000
iter:  69 15:14:35   -13.589389  -0.80  -3.74    -2.0000
iter:  70 15:14:55   -13.614504  +0.07  -4.18c   -2.0000
iter:  71 15:15:15   -13.637947  -1.27  -4.35c   -2.0000
iter:  72 15:15:31   -13.641823  -0.92  -4.53c   -2.0000
iter:  73 15:15:44   -13.642573c -0.75  -3.95    -2.0000
iter:  74 15:15:59   -13.641274c -0.18  -3.80    -2.0000
iter:  75 15:16:13   -13.634943  +0.33  -4.05c   -2.0000
iter:  76 15:16:33   -13.643355  -1.49  -3.34    -2.0000
iter:  77 15:16:56   -13.646150  -0.77  -4.33c   -2.0000
iter:  78 15:17:14   -13.646470c -0.69  -4.46c   -2.0000
iter:  79 15:17:29   -13.646525c -0.57  -4.16c   -2.0000
iter:  80 15:17:45   -13.645100c -0.26  -2.98    -2.0000
iter:  81 15:18:03   -13.647453c -0.88  -3.50    -2.0000
iter:  82 15:18:18   -13.647616c -0.69  -4.36c   -2.0000
iter:  83 15:18:33   -13.646730c -0.42  -4.31c   -2.0000
iter:  84 15:18:49   -13.645860c -0.22  -4.27c   -2.0000
iter:  85 15:19:02   -13.632662  +0.60  -3.50    -2.0000
iter:  86 15:19:22   -13.618718  -0.94  -3.78    -2.0000
iter:  87 15:19:37   -13.639215  +0.39  -3.93    -2.0000
iter:  88 15:19:52   -13.645100  +0.10  -3.32    -2.0000
iter:  89 15:20:07   -13.650658  -0.18  -3.45    -2.0000
iter:  90 15:20:23   -13.634604  +0.69  -3.82    -2.0000
iter:  91 15:20:38   -13.654380  -0.69  -3.80    -2.0000
iter:  92 15:20:52   -13.655172  -0.73  -4.19c   -2.0000
iter:  93 15:21:05   -13.653061c -0.04  -4.06c   -2.0000
iter:  94 15:21:25   -13.649705c -1.45  -4.35c   -2.0000
iter:  95 15:21:43   -13.652248c +0.24  -3.08    -2.0000
iter:  96 15:22:04   -13.656960  -1.57  -3.44    -2.0000
iter:  97 15:22:29   -13.657566c -0.17  -3.99    -2.0000
iter:  98 15:22:45   -13.657059c -0.05  -4.08c   -2.0000
iter:  99 15:22:58   -13.658247c -0.11  -3.55    -2.0000
iter: 100 15:23:14   -13.636935  +0.84  -3.95    -2.0000
iter: 101 15:23:33   -13.659028  +0.15  -3.93    -2.0000
iter: 102 15:23:52   -13.662677  -1.06  -3.14    -2.0000
iter: 103 15:24:24   -13.665362  -1.25  -3.56    -2.0000
iter: 104 15:24:48   -13.666224c -0.66  -4.65c   -2.0000
iter: 105 15:25:01   -13.665138c -0.22  -4.33c   -2.0000
iter: 106 15:25:17   -13.656984  +0.52  -4.03c   -2.0000
iter: 107 15:25:30   -13.667485  -0.01  -3.88    -2.0000
iter: 108 15:25:45   -13.647755  +0.89  -4.03c   -2.0000
iter: 109 15:26:03   -13.594024  +1.30  -4.29c   -2.0000
iter: 110 15:26:22   -13.675002  -1.18  -3.52    -2.0000
iter: 111 15:26:48   -13.672297  +0.63  -3.95    -2.0000
iter: 112 15:27:05   -13.680052  +0.53  -4.62c   -2.0000
iter: 113 15:27:21   -13.681225  +0.62  -3.87    -2.0000
iter: 114 15:27:37   -13.627907  +1.29  -4.05c   -2.0000
iter: 115 15:27:52   -13.694014  +0.42  -3.39    -2.0000
iter: 116 15:28:08   -13.702302  +0.09  -4.99c   -2.0000
iter: 117 15:28:28   -13.703301  -1.51  -4.61c   -2.0000
iter: 118 15:28:47   -13.706416c -0.13  -4.10c   -2.0000
iter: 119 15:29:07   -13.707353c -1.60  -4.21c   -2.0000
iter: 120 15:29:33   -13.708916c -1.63  -4.27c   -2.0000
iter: 121 15:29:50   -13.709040c -0.49  -4.86c   -2.0000
iter: 122 15:30:00   -13.709169c -0.45  -3.44    -2.0000
iter: 123 15:30:18   -13.714170c -0.52  -4.22c   -2.0000
iter: 124 15:30:36   -13.633756  +1.34  -4.35c   -2.0000
iter: 125 15:30:54   -13.622586  +1.39  -3.27    -2.0000
iter: 126 15:31:14   -13.592264  -0.62  -3.11    -2.0000
iter: 127 15:31:35   -14.241076  -0.19  -2.59    -2.0000
iter: 128 15:31:59   -14.247616  -0.76  -3.41    -2.0000
iter: 129 15:32:14   -14.249926  -0.44  -2.73    -2.0000
iter: 130 15:32:28   -14.249876c -0.18  -4.27c   -2.0000
iter: 131 15:32:43   -14.250642c -0.16  -4.52c   -2.0000
iter: 132 15:32:59   -14.248911c +0.23  -4.12c   -2.0000
iter: 133 15:33:17   -14.227056  +0.88  -4.09c   -2.0000
iter: 134 15:33:38   -14.219420  -0.44  -1.84    -2.0000
iter: 135 15:34:09   -12.826096  -0.73  -2.10    -2.0000
iter: 136 15:34:37   -15.808250  +0.17  -4.65c   -2.0000
iter: 137 15:34:52   -15.825928  +0.38  -4.54c   -2.0000
iter: 138 15:35:07   -15.829130  +0.51  -3.68    -2.0000
iter: 139 15:35:22   -15.840627  +0.09  -5.17c   -2.0000
iter: 140 15:35:36   -15.845025  -0.21  -4.60c   -2.0000
iter: 141 15:35:51   -15.833290  +0.55  -5.01c   -2.0000
iter: 142 15:36:06   -15.847792  -0.44  -2.99    -2.0000
iter: 143 15:36:19   -15.849521  -1.24  -4.64c   -2.0000
iter: 144 15:36:29   -15.849602c -0.97  -4.61c   -2.0000
iter: 145 15:36:44   -15.848162c -0.30  -4.64c   -2.0000
iter: 146 15:36:55   -15.849291c -0.58  -3.11    -2.0000
iter: 147 15:37:05   -15.850473c -2.49  -4.13c   -2.0000
iter: 148 15:37:16   -15.850498c -3.27  -4.61c   -2.0000
iter: 149 15:37:27   -15.850475c -1.93  -4.92c   -2.0000
iter: 150 15:37:37   -15.850443c -1.68  -4.80c   -2.0000
iter: 151 15:37:48   -15.850527c -2.93  -4.67c   -2.0000
iter: 152 15:37:55   -15.850532c -3.37  -4.86c   -2.0000
iter: 153 15:38:00   -15.850531c -2.99  -4.61c   -2.0000
iter: 154 15:38:07   -15.850529c -2.82  -4.95c   -2.0000
iter: 155 15:38:17   -15.850530c -2.87  -4.63c   -2.0000
iter: 156 15:38:24   -15.850536c -4.44  -5.01c   -2.0000
iter: 157 15:38:29   -15.850537c -5.10  -5.24c   -2.0000
iter: 158 15:38:34   -15.850537c -4.44  -4.92c   -2.0000
iter: 159 15:38:41   -15.850536c -3.65  -5.03c   -2.0000
iter: 160 15:38:46   -15.850537c -5.33  -5.48c   -2.0000
iter: 161 15:38:53   -15.850537c -5.28  -5.23c   -2.0000
iter: 162 15:39:00   -15.850537c -5.53  -5.30c   -2.0000
iter: 163 15:39:05   -15.850537c -5.24  -5.46c   -2.0000
iter: 164 15:39:10   -15.850537c -5.86  -5.53c   -2.0000
iter: 165 15:39:15   -15.850537c -5.70  -5.67c   -2.0000
iter: 166 15:39:20   -15.850537c -5.89  -5.55c   -2.0000
iter: 167 15:39:25   -15.850537c -6.88  -6.07c   -2.0000
iter: 168 15:39:30   -15.850537c -6.61  -5.94c   -2.0000
iter: 169 15:39:35   -15.850537c -6.17  -6.14c   -2.0000
iter: 170 15:39:40   -15.850537c -6.50  -5.84c   -2.0000
iter: 171 15:39:45   -15.850537c -6.46  -6.27c   -2.0000
iter: 172 15:39:50   -15.850537c -6.43  -6.34c   -2.0000
iter: 173 15:39:55   -15.850537c -6.75  -6.44c   -2.0000
iter: 174 15:40:00   -15.850537c -6.86  -6.34c   -2.0000
iter: 175 15:40:05   -15.850537c -6.97  -6.17c   -2.0000
iter: 176 15:40:10   -15.850537c -6.21  -6.21c   -2.0000
iter: 177 15:40:15   -15.850537c -6.65  -6.68c   -2.0000
iter: 178 15:40:20   -15.850537c -7.49c -6.63c   -2.0000

Occupied states converged after 127 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:40:22  -11.718123     1.0e+00
iter:   2  15:40:23  -11.729387     8.9e-01
iter:   3  15:40:25  -11.766584     1.1e+00
iter:   4  15:40:27  -11.768546     1.7e+00
iter:   5  15:40:29  -11.752855     3.1e+00
iter:   6  15:40:30  -11.749322     7.8e-01
iter:   7  15:40:32  -11.756928     6.6e-01
iter:   8  15:40:34  -11.764353     9.6e-01
iter:   9  15:40:35  -11.767011     1.2e+00
iter:  10  15:40:37  -11.767213     4.1e-01
iter:  11  15:40:39  -11.769089     3.3e-01
iter:  12  15:40:40  -11.768146     6.8e-01
iter:  13  15:40:42  -11.770195     3.8e-01
iter:  14  15:40:44  -11.773541     2.8e-01
iter:  15  15:40:46  -11.775055     1.7e-01
iter:  16  15:40:47  -11.773165     2.5e-01
iter:  17  15:40:49  -11.771155     6.8e-01
iter:  18  15:40:51  -11.770119     1.2e+00
iter:  19  15:40:52  -11.770793     7.3e-01
iter:  20  15:40:54  -11.774507     5.3e-01
iter:  21  15:40:56  -11.773039     8.6e-01
iter:  22  15:40:57  -11.774268     3.0e-01
iter:  23  15:40:59  -11.774694     7.3e-02
iter:  24  15:41:01  -11.774811     1.4e-01
iter:  25  15:41:03  -11.775232     3.7e-02
iter:  26  15:41:04  -11.775408     1.6e-02
iter:  27  15:41:06  -11.775447     1.3e-02
iter:  28  15:41:08  -11.775500     1.5e-02
iter:  29  15:41:09  -11.775541     7.6e-03
iter:  30  15:41:11  -11.775489     1.1e-02
iter:  31  15:41:13  -11.775476     1.6e-02
iter:  32  15:41:14  -11.775475     1.8e-02
iter:  33  15:41:16  -11.775445     1.4e-02
iter:  34  15:41:18  -11.775500     7.3e-03
iter:  35  15:41:19  -11.775491     2.7e-02
iter:  36  15:41:21  -11.775506     2.2e-02
iter:  37  15:41:23  -11.775493     6.2e-03
iter:  38  15:41:25  -11.775491     1.5e-02
iter:  39  15:41:26  -11.775528     8.9e-03
iter:  40  15:41:28  -11.775557     5.5e-03
iter:  41  15:41:30  -11.775566     3.0e-03
iter:  42  15:41:32  -11.775556     2.8e-03
iter:  43  15:41:34  -11.775525     7.6e-03
iter:  44  15:41:35  -11.775542     4.7e-03
iter:  45  15:41:37  -11.775546     5.4e-03
iter:  46  15:41:39  -11.775555     2.6e-03
iter:  47  15:41:40  -11.775568     9.7e-04
iter:  48  15:41:42  -11.775568     2.0e-03
iter:  49  15:41:44  -11.775571     8.0e-04
iter:  50  15:41:46  -11.775574     3.0e-04

Unoccupied orbitals converged after 50 iterations

Converged after 178 iterations.

Dipole moment: (0.000055, -0.000090, 0.522366) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.478196)
   1 C  ( 0.000000,  0.000000, -0.068306)
   2 H  ( 0.000000,  0.000000, -0.078996)
   3 H  ( 0.000000,  0.000000, -0.078995)

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

Kinetic:        +19.685010
Potential:      -22.074319
External:        +0.000000
XC:             -13.833069
Entropy (-ST):   +0.000000
Local:           +0.371840
SIC:             +0.000000
--------------------------
Free energy:    -15.850537
Extrapolated:   -15.850537

Spin contamination: 0.027188 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.12505    1.00000    -31.95215    1.00000
    1    -18.75671    1.00000    -19.53769    1.00000
    2    -15.37836    1.00000    -16.61917    1.00000
    3    -15.08033    1.00000    -15.69531    1.00000
    4    -14.12453    1.00000    -14.51601    1.00000
    5     -9.62443    0.00000    -11.64832    1.00000
    6     -6.00512    0.00000     -6.20713    0.00000
    7     -0.99569    0.00000     -2.15147    1.00000
    8     -0.37806    0.00000     -1.21898    0.00000
    9      0.03715    0.00000     -1.15400    0.00000
   10      0.15297    0.00000     -0.65260    0.00000
   11      0.40633    0.00000     -0.31360    0.00000
   12      0.57785    0.00000      0.02432    0.00000
   13      0.64126    0.00000      0.09141    0.00000
   14      0.75110    0.00000      0.10675    0.00000
   15      0.75392    0.00000      0.24837    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.415     0.415   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.067     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:                 0.161     0.161   0.0% |
 Poisson:                                    0.725     0.038   0.0% |
  Communicate from 1D:                       0.145     0.145   0.0% |
  Communicate from 2D:                       0.165     0.165   0.0% |
  Communicate to 1D:                         0.121     0.121   0.0% |
  Communicate to 2D:                         0.125     0.125   0.0% |
  FFT 1D:                                    0.026     0.026   0.0% |
  FFT 2D:                                    0.104     0.104   0.0% |
 XC 3D grid:                                 2.987     2.987   0.1% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5273.368    15.051   0.3% |
 Apply hamiltonian:                          0.251     0.251   0.0% |
 Direct Minimisation step:                5217.161   155.076   2.9% ||
  Get Search Direction:                    729.332   729.332  13.8% |-----|
  Gradient unoccupied orbitals:             22.646     9.721   0.2% |
   Apply hamiltonian:                        7.896     7.896   0.1% |
   Orthonormalize:                           5.028     0.013   0.0% |
    calc_s_matrix:                           0.876     0.876   0.0% |
    inverse-cholesky:                        0.677     0.677   0.0% |
    projections:                             0.007     0.007   0.0% |
    rotate_psi_s:                            3.456     3.456   0.1% |
  Inner loop:                             4285.892   239.231   4.5% |-|
   Energy and gradients:                   942.678    33.264   0.6% |
    Unitary gradients:                     113.456   113.456   2.1% ||
    e/g grid calculations:                 795.958    39.064   0.7% |
     Apply hamiltonian:                    756.894   756.894  14.3% |-----|
   Unitary matrix:                           0.596     0.596   0.0% |
   Update Kohn-Sham energy:               3103.386     0.061   0.0% |
    Density:                               203.807     0.035   0.0% |
     Atomic density matrices:               24.465    24.465   0.5% |
     Mix:                                  140.068   140.068   2.6% ||
     Multipole moments:                      5.346     5.346   0.1% |
     Pseudo density:                        33.893    33.847   0.6% |
      Symmetrize density:                    0.045     0.045   0.0% |
    Hamiltonian:                          2899.519     3.996   0.1% |
     Atomic:                                 0.346     0.341   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.446     0.446   0.0% |
     Communicate:                           89.152    89.152   1.7% ||
     Hartree integrate/restrict:            95.724    95.724   1.8% ||
     New Kinetic Energy:                   289.580   289.580   5.5% |-|
     Poisson:                              466.349    23.114   0.4% |
      Communicate from 1D:                  79.075    79.075   1.5% ||
      Communicate from 2D:                  68.566    68.566   1.3% ||
      Communicate to 1D:                    75.405    75.405   1.4% ||
      Communicate to 2D:                    95.873    95.873   1.8% ||
      FFT 1D:                               44.981    44.981   0.8% |
      FFT 2D:                               79.335    79.335   1.5% ||
     XC 3D grid:                          1943.638  1943.638  36.7% |--------------|
     vbar:                                  10.288    10.288   0.2% |
  Orthonormalize:                           24.216     0.062   0.0% |
   calc_s_matrix:                            4.306     4.306   0.1% |
   inverse-cholesky:                         5.087     5.087   0.1% |
   projections:                              0.033     0.033   0.0% |
   rotate_psi_s:                            14.728    14.728   0.3% |
 Inner loop:                                 7.903     0.709   0.0% |
  Energy and gradients:                      1.495     0.124   0.0% |
   Unitary gradients:                        0.266     0.266   0.0% |
   e/g grid calculations:                    1.105     0.077   0.0% |
    Apply hamiltonian:                       1.028     1.028   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   5.698     0.000   0.0% |
   Density:                                  0.282     0.000   0.0% |
    Atomic density matrices:                 0.015     0.015   0.0% |
    Mix:                                     0.202     0.202   0.0% |
    Multipole moments:                       0.003     0.003   0.0% |
    Pseudo density:                          0.062     0.062   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.416     0.010   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.155     0.155   0.0% |
    Hartree integrate/restrict:              0.163     0.163   0.0% |
    New Kinetic Energy:                      0.407     0.407   0.0% |
    Poisson:                                 0.911     0.039   0.0% |
     Communicate from 1D:                    0.149     0.149   0.0% |
     Communicate from 2D:                    0.183     0.183   0.0% |
     Communicate to 1D:                      0.122     0.122   0.0% |
     Communicate to 2D:                      0.179     0.179   0.0% |
     FFT 1D:                                 0.082     0.082   0.0% |
     FFT 2D:                                 0.157     0.157   0.0% |
    XC 3D grid:                              3.742     3.742   0.1% |
    vbar:                                    0.025     0.025   0.0% |
 Orthonormalize:                             0.389     0.000   0.0% |
  Orthonormalize:                            0.389     0.001   0.0% |
   calc_s_matrix:                            0.080     0.080   0.0% |
   inverse-cholesky:                         0.096     0.096   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.213     0.213   0.0% |
 Subspace diag:                             32.613     0.014   0.0% |
  calc_h_matrix:                            27.478     2.327   0.0% |
   Apply hamiltonian:                       25.151    25.151   0.5% |
  diagonalize:                               1.294     1.294   0.0% |
  rotate_psi:                                3.827     3.827   0.1% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.372    16.372   0.3% |
-------------------------------------------------------------------
Total:                                              5294.224 100.0%

Memory usage: 3.74 GiB
Date: Thu Aug 17 15:41:57 2023
