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

User:   aes38@compute-54
Date:   Wed Aug 16 15:50:34 2023
Arch:   x86_64
Pid:    593076
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/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: 8
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: 455.80 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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: 1904.61 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 16:00:43   -13.193489  +0.16  -4.50c   -2.0000
iter:   2 16:04:09   -13.523927  -0.65  -3.46    -2.0000
iter:   3 16:08:01   -13.590615  -0.94  -4.56c   -2.0000
iter:   4 16:11:55   -13.712716  -0.36  -4.10c   -2.0000
iter:   5 16:16:08   -13.760048  +0.48  -4.07c   -2.0000
iter:   6 16:20:00   -13.896228  +0.68  -3.68    -2.0000
iter:   7 16:24:06   -13.940880  +0.78  -0.85    -2.0000
iter:   8 16:28:10   -13.982457  +0.76  -0.85    -2.0000
iter:   9 16:32:13   -14.008243  +0.75  -0.85    -2.0000
iter:  10 16:36:17   -14.026429  +0.74  -0.85    -2.0000
iter:  11 16:40:19   -13.300391  -0.87  -2.66    -2.0000
iter:  12 16:44:40   -13.318033  -1.01  -4.07c   -2.0000
iter:  13 16:47:28   -13.461483  +0.32  -4.56c   -2.0000
iter:  14 16:51:01   -12.555459  +2.32  -4.11c   -2.0000
iter:  15 16:54:13   -13.432724  +1.22  -4.57c   -2.0000
iter:  16 16:57:04   -13.504305  +1.07  -4.40c   -2.0000
iter:  17 17:00:15   -13.599749  -0.40  -4.37c   -2.0000
iter:  18 17:03:44   -13.528968  +1.32  -4.64c   -2.0000
iter:  19 17:06:54   -13.332217  +1.81  -3.63    -2.0000
iter:  20 17:10:38   -13.619310  -0.15  -3.94    -2.0000
iter:  21 17:15:13   -13.625366  -0.65  -3.80    -2.0000
iter:  22 17:18:17   -13.621253  +0.40  -3.99    -2.0000
iter:  23 17:22:02   -13.617214  -0.30  -3.18    -2.0000
iter:  24 17:26:44   -13.619289c +0.63  -3.10    -2.0000
iter:  25 17:32:24   -13.627255  -1.29  -1.96    -2.0000
iter:  26 17:35:49   -13.634573  +0.20  -3.09    -2.0000
iter:  27 17:40:24   -14.129868  -0.83  -4.34c   -2.0000
iter:  28 17:42:50   -14.091269  +1.25  -4.09c   -2.0000
iter:  29 17:46:10   -13.471193  +0.14  -1.77    -2.0000
iter:  30 17:49:38   -13.342706  +2.15  -2.56    -2.0000
iter:  31 17:54:28   -13.811041  +0.87  -4.32c   -2.0000
iter:  32 17:57:44   -14.135204  -0.18  -2.46    -2.0000
iter:  33 18:01:15   -14.196083  -0.62  -3.46    -2.0000
iter:  34 18:03:23   -14.173254  +1.02  -4.10c   -2.0000
iter:  35 18:05:20   -14.131019  +1.33  -4.00    -2.0000
iter:  36 18:07:00   -14.211283  +0.33  -4.23c   -2.0000
iter:  37 18:09:26   -14.220491  -0.13  -4.43c   -2.0000
iter:  38 18:12:44   -14.193226  +0.89  -2.49    -2.0000
iter:  39 18:17:33   -11.853236  +0.24  -5.02c   -2.0000
iter:  40 18:20:13   -13.201759  -0.39  -1.93    -2.0000
iter:  41 18:24:00   -13.603256  -0.93  -3.44    -2.0000
iter:  42 18:26:42   -13.636138  -0.50  -4.34c   -2.0000
iter:  43 18:28:18   -13.635765  -0.16  -4.26c   -2.0000
iter:  44 18:30:07   -13.628221  +0.52  -4.64c   -2.0000
iter:  45 18:31:42   -13.625779  +0.61  -4.32c   -2.0000
iter:  46 18:33:10   -13.641273  -0.50  -3.38    -2.0000
iter:  47 18:34:50   -13.642448  -0.72  -4.43c   -2.0000
iter:  48 18:36:39   -13.638103c +0.14  -3.28    -2.0000
iter:  49 18:38:24   -13.595600  +0.44  -2.09    -2.0000
iter:  50 18:40:06   -15.692256  -0.16  -3.86    -2.0000
iter:  51 18:41:04   -15.713661  +1.06  -3.57    -2.0000
iter:  52 18:42:05   -15.037090  +2.29  -3.89    -2.0000
iter:  53 18:43:05   -15.714338  +1.44  -4.47c   -2.0000
iter:  54 18:44:03   -15.822189  +0.68  -4.02c   -2.0000
iter:  55 18:45:03   -15.839950  +0.10  -4.48c   -2.0000
iter:  56 18:45:54   -15.848515  -1.05  -4.36c   -2.0000
iter:  57 18:46:53   -15.840404  +0.35  -4.44c   -2.0000
iter:  58 18:47:51   -15.849483  -0.89  -4.58c   -2.0000
iter:  59 18:48:42   -15.850127  -1.69  -3.93    -2.0000
iter:  60 18:49:32   -15.850065c -1.15  -4.73c   -2.0000
iter:  61 18:50:22   -15.847936c -0.21  -4.18c   -2.0000
iter:  62 18:51:14   -15.850377c -1.73  -5.14c   -2.0000
iter:  63 18:52:04   -15.850469c -3.15  -4.98c   -2.0000
iter:  64 18:52:46   -15.850423c -1.75  -4.06c   -2.0000
iter:  65 18:53:29   -15.850435c -1.71  -4.51c   -2.0000
iter:  66 18:54:20   -15.849769c -0.73  -4.76c   -2.0000
iter:  67 18:55:10   -15.850526c -3.19  -3.62    -2.0000
iter:  68 18:55:51   -15.850531c -4.20  -4.91c   -2.0000
iter:  69 18:56:33   -15.850531c -2.97  -4.46c   -2.0000
iter:  70 18:57:05   -15.850482c -1.87  -4.58c   -2.0000
iter:  71 18:57:46   -15.850535c -3.58  -5.00c   -2.0000
iter:  72 18:58:10   -15.850536c -4.74  -5.22c   -2.0000
iter:  73 18:58:51   -15.850536c -3.68  -4.97c   -2.0000
iter:  74 18:59:34   -15.850536c -3.58  -5.08c   -2.0000
iter:  75 19:00:23   -15.850532c -2.97  -5.02c   -2.0000
iter:  76 19:00:57   -15.850537c -4.99  -4.93c   -2.0000
iter:  77 19:01:23   -15.850537c -5.40  -5.41c   -2.0000
iter:  78 19:01:48   -15.850537c -4.58  -5.12c   -2.0000
iter:  79 19:02:20   -15.850536c -3.51  -4.96c   -2.0000
iter:  80 19:02:53   -15.850537c -5.90  -5.06c   -2.0000
iter:  81 19:03:18   -15.850537c -7.00  -5.95c   -2.0000
iter:  82 19:03:43   -15.850537c -5.44  -5.41c   -2.0000
iter:  83 19:04:08   -15.850537c -4.22  -5.62c   -2.0000
iter:  84 19:04:32   -15.850537c -5.83  -5.97c   -2.0000
iter:  85 19:04:57   -15.850537c -6.88  -6.49c   -2.0000
iter:  86 19:05:23   -15.850537c -5.86  -5.87c   -2.0000
iter:  87 19:05:48   -15.850537c -5.75  -6.02c   -2.0000
iter:  88 19:06:12   -15.850537c -4.79  -5.54c   -2.0000
iter:  89 19:06:36   -15.850537c -7.36  -5.95c   -2.0000
iter:  90 19:07:02   -15.850537c -7.27  -6.51c   -2.0000
iter:  91 19:07:27   -15.850537c -6.36  -5.97c   -2.0000
iter:  92 19:07:52   -15.850537c -5.54  -6.05c   -2.0000
iter:  93 19:08:17   -15.850537c -6.87  -6.47c   -2.0000
iter:  94 19:08:42   -15.850537c -7.78c -6.75c   -2.0000

Occupied states converged after 127 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:08:51  -11.719708     1.0e+00
iter:   2  19:09:02  -11.764014     1.4e+00
iter:   3  19:09:13  -11.730127     4.2e+00
iter:   4  19:09:25  -11.628678     7.7e+00
iter:   5  19:09:35  -11.501754     1.1e+01
iter:   6  19:09:47  -11.664074     5.7e+00
iter:   7  19:09:58  -11.717281     4.1e+00
iter:   8  19:10:09  -11.711662     9.2e+00
iter:   9  19:10:20  -11.707363     1.5e+01
iter:  10  19:10:32  -11.734868     6.6e+00
iter:  11  19:10:43  -11.747378     2.6e+00
iter:  12  19:10:54  -11.751642     6.8e+00
iter:  13  19:11:06  -11.750253     5.6e+00
iter:  14  19:11:17  -11.768091     1.2e+00
iter:  15  19:11:28  -11.775018     4.0e-01
iter:  16  19:11:40  -11.770105     2.9e+00
iter:  17  19:11:51  -11.770454     1.2e+00
iter:  18  19:12:02  -11.770910     1.2e+00
iter:  19  19:12:14  -11.772739     6.8e-01
iter:  20  19:12:25  -11.775650     1.5e-01
iter:  21  19:12:37  -11.776743     3.9e-02
iter:  22  19:12:48  -11.776059     1.9e-01
iter:  23  19:12:59  -11.776095     1.1e-01
iter:  24  19:13:10  -11.775750     1.7e-01
iter:  25  19:13:22  -11.776386     9.4e-02
iter:  26  19:13:33  -11.776755     5.0e-02
iter:  27  19:13:45  -11.777123     8.2e-03
iter:  28  19:13:56  -11.776715     4.4e-02
iter:  29  19:14:08  -11.776614     1.4e-01
iter:  30  19:14:19  -11.776778     4.0e-02
iter:  31  19:14:30  -11.776955     1.9e-02
iter:  32  19:14:42  -11.777066     7.6e-03
iter:  33  19:14:53  -11.777100     1.0e-02
iter:  34  19:15:05  -11.776785     1.6e-01
iter:  35  19:15:16  -11.777007     3.3e-02
iter:  36  19:15:28  -11.777106     9.9e-03
iter:  37  19:15:40  -11.777123     8.4e-03
iter:  38  19:15:51  -11.777132     8.1e-03
iter:  39  19:16:03  -11.777146     5.4e-03
iter:  40  19:16:14  -11.777155     2.0e-03
iter:  41  19:16:25  -11.777147     7.9e-03
iter:  42  19:16:36  -11.777143     2.5e-03
iter:  43  19:16:48  -11.777158     1.9e-03
iter:  44  19:16:59  -11.777169     1.9e-03
iter:  45  19:17:10  -11.777175     1.1e-03
iter:  46  19:17:21  -11.777150     3.6e-03
iter:  47  19:17:33  -11.777167     1.9e-03
iter:  48  19:17:44  -11.777186     1.5e-03
iter:  49  19:17:55  -11.777190     3.2e-04

Unoccupied orbitals converged after 49 iterations

Converged after 94 iterations.

Dipole moment: (0.000008, 0.000005, 0.522453) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.478188)
   1 C  ( 0.000000,  0.000000, -0.068312)
   2 H  ( 0.000000,  0.000000, -0.078997)
   3 H  ( 0.000000,  0.000000, -0.078997)

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

Kinetic:        +19.685463
Potential:      -22.074692
External:        +0.000000
XC:             -13.833150
Entropy (-ST):   +0.000000
Local:           +0.371841
SIC:             +0.000000
--------------------------
Free energy:    -15.850537
Extrapolated:   -15.850537

Spin contamination: 0.027185 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.12505    1.00000    -31.95208    1.00000
    1    -18.75671    1.00000    -19.53807    1.00000
    2    -15.37836    1.00000    -16.61917    1.00000
    3    -15.08033    1.00000    -15.69336    1.00000
    4    -14.12453    1.00000    -14.51601    1.00000
    5     -9.62443    0.00000    -11.64839    1.00000
    6     -6.00511    0.00000     -6.20969    0.00000
    7     -0.99570    0.00000     -2.15303    1.00000
    8     -0.37808    0.00000     -1.21899    0.00000
    9      0.03709    0.00000     -1.15400    0.00000
   10      0.15289    0.00000     -0.65553    0.00000
   11      0.40623    0.00000     -0.31250    0.00000
   12      0.57781    0.00000      0.02433    0.00000
   13      0.64124    0.00000      0.09147    0.00000
   14      0.75109    0.00000      0.10677    0.00000
   15      0.75382    0.00000      0.24834    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.253     1.253   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                12.801     0.053   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:                 0.643     0.643   0.0% |
 Poisson:                                    2.594     0.106   0.0% |
  Communicate from 1D:                       0.373     0.373   0.0% |
  Communicate from 2D:                       0.284     0.284   0.0% |
  Communicate to 1D:                         0.401     0.401   0.0% |
  Communicate to 2D:                         0.576     0.576   0.0% |
  FFT 1D:                                    0.325     0.325   0.0% |
  FFT 2D:                                    0.528     0.528   0.0% |
 XC 3D grid:                                 9.089     9.089   0.1% |
 vbar:                                       0.088     0.088   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               12388.866    30.507   0.2% |
 Apply hamiltonian:                          1.723     1.723   0.0% |
 Direct Minimisation step:               12226.179   358.453   2.9% ||
  Get Search Direction:                   2107.851  2107.851  16.9% |------|
  Gradient unoccupied orbitals:            112.453    39.349   0.3% |
   Apply hamiltonian:                       54.625    54.625   0.4% |
   Orthonormalize:                          18.479     0.018   0.0% |
    calc_s_matrix:                           3.590     3.590   0.0% |
    inverse-cholesky:                        6.388     6.388   0.1% |
    projections:                             0.057     0.057   0.0% |
    rotate_psi_s:                            8.426     8.426   0.1% |
  Inner loop:                             9598.845   427.517   3.4% ||
   Energy and gradients:                  2313.713    85.855   0.7% |
    Unitary gradients:                     167.742   167.742   1.3% ||
    e/g grid calculations:                2060.116   103.420   0.8% |
     Apply hamiltonian:                   1956.697  1956.697  15.7% |-----|
   Unitary matrix:                           0.688     0.688   0.0% |
   Update Kohn-Sham energy:               6856.927     1.523   0.0% |
    Density:                               453.477     0.041   0.0% |
     Atomic density matrices:               62.847    62.847   0.5% |
     Mix:                                  309.914   309.914   2.5% ||
     Multipole moments:                     14.404    14.404   0.1% |
     Pseudo density:                        66.272    66.181   0.5% |
      Symmetrize density:                    0.091     0.091   0.0% |
    Hamiltonian:                          6401.927     5.291   0.0% |
     Atomic:                                 0.415     0.412   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.923     0.923   0.0% |
     Communicate:                          137.121   137.121   1.1% |
     Hartree integrate/restrict:           200.847   200.847   1.6% ||
     New Kinetic Energy:                   749.103   749.103   6.0% |-|
     Poisson:                              941.587    41.593   0.3% |
      Communicate from 1D:                 151.455   151.455   1.2% |
      Communicate from 2D:                 145.392   145.392   1.2% |
      Communicate to 1D:                   138.172   138.172   1.1% |
      Communicate to 2D:                   175.521   175.521   1.4% ||
      FFT 1D:                               99.572    99.572   0.8% |
      FFT 2D:                              189.882   189.882   1.5% ||
     XC 3D grid:                          4346.289  4346.289  34.8% |-------------|
     vbar:                                  20.350    20.350   0.2% |
  Orthonormalize:                           48.578     0.093   0.0% |
   calc_s_matrix:                            9.953     9.953   0.1% |
   inverse-cholesky:                        15.292    15.292   0.1% |
   projections:                              0.312     0.312   0.0% |
   rotate_psi_s:                            22.927    22.927   0.2% |
 Inner loop:                                52.058     2.357   0.0% |
  Energy and gradients:                     12.858     0.551   0.0% |
   Unitary gradients:                        1.043     1.043   0.0% |
   e/g grid calculations:                   11.265     0.666   0.0% |
    Apply hamiltonian:                      10.598    10.598   0.1% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  36.840     0.006   0.0% |
   Density:                                  2.675     0.000   0.0% |
    Atomic density matrices:                 0.490     0.490   0.0% |
    Mix:                                     1.678     1.678   0.0% |
    Multipole moments:                       0.074     0.074   0.0% |
    Pseudo density:                          0.432     0.432   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             34.158     0.043   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             0.680     0.680   0.0% |
    Hartree integrate/restrict:              0.970     0.970   0.0% |
    New Kinetic Energy:                      3.994     3.994   0.0% |
    Poisson:                                 5.601     0.221   0.0% |
     Communicate from 1D:                    1.119     1.119   0.0% |
     Communicate from 2D:                    0.916     0.916   0.0% |
     Communicate to 1D:                      0.836     0.836   0.0% |
     Communicate to 2D:                      1.160     1.160   0.0% |
     FFT 1D:                                 0.502     0.502   0.0% |
     FFT 2D:                                 0.847     0.847   0.0% |
    XC 3D grid:                             22.753    22.753   0.2% |
    vbar:                                    0.112     0.112   0.0% |
 Orthonormalize:                             1.256     0.000   0.0% |
  Orthonormalize:                            1.256     0.000   0.0% |
   calc_s_matrix:                            0.226     0.226   0.0% |
   inverse-cholesky:                         0.410     0.410   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.618     0.618   0.0% |
 Subspace diag:                             77.142     0.005   0.0% |
  calc_h_matrix:                            68.925     5.043   0.0% |
   Apply hamiltonian:                       63.883    63.883   0.5% |
  diagonalize:                               2.372     2.372   0.0% |
  rotate_psi:                                5.839     5.839   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      99.326    99.326   0.8% |
-------------------------------------------------------------------
Total:                                             12502.247 100.0%

Memory usage: 7.38 GiB
Date: Wed Aug 16 19:18:57 2023
