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

User:   aes38@compute-57
Date:   Thu Aug 17 14:13:39 2023
Arch:   x86_64
Pid:    615151
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/startfd/thirdext
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: 332.31 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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: 416.23 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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:16:50   -14.492972  +0.13  -4.32c   -2.0000
iter:   2 14:18:25   -14.791575  -0.65  -4.19c   -2.0000
iter:   3 14:19:59   -14.843182  -1.00  -5.32c   -2.0000
iter:   4 14:21:41   -14.900730  -0.51  -4.79c   -2.0000
iter:   5 14:23:11   -14.840379  +0.49  -4.70c   -2.0000
iter:   6 14:25:01   -14.952413  -0.63  -3.85    -2.0000
iter:   7 14:26:36   -14.966400  -1.14  -5.18c   -2.0000
iter:   8 14:28:14   -14.968583  +0.12  -5.43c   -2.0000
iter:   9 14:29:53   -14.827291  +1.54  -4.69c   -2.0000
iter:  10 14:31:24   -14.976570  -0.66  -3.86    -2.0000
iter:  11 14:32:16   -14.977809  -1.78  -5.15c   -2.0000
iter:  12 14:33:24   -14.977947c -0.76  -4.31c   -2.0000
iter:  13 14:34:16   -14.977804c -0.54  -3.53    -2.0000
iter:  14 14:35:14   -14.967745  +0.41  -4.44c   -2.0000
iter:  15 14:36:20   -14.979414  -1.91  -4.82c   -2.0000
iter:  16 14:37:12   -14.979520  -2.59  -5.00c   -2.0000
iter:  17 14:38:12   -14.979396c -1.23  -4.52c   -2.0000
iter:  18 14:39:12   -14.978315c -0.49  -4.24c   -2.0000
iter:  19 14:40:06   -14.979604c -1.82  -5.36c   -2.0000
iter:  20 14:40:57   -14.979678c -3.29  -4.19c   -2.0000
iter:  21 14:41:26   -14.979665c -2.14  -3.72    -2.0000
iter:  22 14:42:25   -14.979677c -2.16  -4.17c   -2.0000
iter:  23 14:43:17   -14.979211c -0.94  -4.44c   -2.0000
iter:  24 14:44:10   -14.979714c -3.37  -4.35c   -2.0000
iter:  25 14:44:41   -14.979718c -3.88  -4.41c   -2.0000
iter:  26 14:45:42   -14.979715c -2.71  -4.31c   -2.0000
iter:  27 14:46:36   -14.979640c -1.71  -4.55c   -2.0000
iter:  28 14:47:06   -14.979724c -3.49  -4.57c   -2.0000
iter:  29 14:47:37   -14.979726c -4.56  -5.11c   -2.0000
iter:  30 14:48:29   -14.979726c -4.09  -4.61c   -2.0000
iter:  31 14:48:58   -14.979723c -3.09  -4.76c   -2.0000
iter:  32 14:49:28   -14.979726c -4.35  -5.31c   -2.0000
iter:  33 14:50:00   -14.979727c -5.33  -5.32c   -2.0000
iter:  34 14:50:30   -14.979727c -4.48  -5.13c   -2.0000
iter:  35 14:51:00   -14.979726c -4.10  -5.09c   -2.0000
iter:  36 14:51:31   -14.979726c -4.28  -5.14c   -2.0000
iter:  37 14:52:02   -14.979727c -6.18  -5.55c   -2.0000
iter:  38 14:52:33   -14.979727c -6.76  -6.20c   -2.0000
iter:  39 14:53:04   -14.979727c -5.53  -5.61c   -2.0000
iter:  40 14:53:32   -14.979727c -5.13  -5.70c   -2.0000
iter:  41 14:54:02   -14.979727c -6.26  -5.98c   -2.0000
iter:  42 14:54:32   -14.979727c -6.77  -6.04c   -2.0000
iter:  43 14:55:01   -14.979727c -6.28  -6.05c   -2.0000
iter:  44 14:55:30   -14.979727c -5.88  -6.07c   -2.0000
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iter: 793 20:40:52   -14.927987c -5.05  -5.29c   -2.0000
iter: 794 20:41:04   -14.927987c -4.30  -4.02c   -2.0000
iter: 795 20:41:17   -14.927987c -4.25  -4.09c   -2.0000
iter: 796 20:41:30   -14.927979c -2.68  -4.27c   -2.0000
iter: 797 20:41:40   -14.927987c -4.13  -4.35c   -2.0000
iter: 798 20:41:49   -14.927986c -3.54  -3.38    -2.0000
iter: 799 20:42:00   -14.927987c -6.32  -4.31c   -2.0000
iter: 800 20:42:05   -14.927987c -4.99  -5.11c   -2.0000
iter: 801 20:42:17   -14.927987c -4.34  -4.14c   -2.0000
iter: 802 20:42:22   -14.927987c -5.65  -4.72c   -2.0000
iter: 803 20:42:35   -14.927987c -4.51  -4.05c   -2.0000
iter: 804 20:42:46   -14.927987c -4.78  -4.38c   -2.0000
iter: 805 20:42:56   -14.927987c -4.88  -4.16c   -2.0000
iter: 806 20:43:07   -14.927987c -4.80  -4.29c   -2.0000
iter: 807 20:43:12   -14.927987c -4.73  -4.97c   -2.0000
iter: 808 20:43:26   -14.927987c -4.63  -3.93    -2.0000
iter: 809 20:43:36   -14.927987c -4.12  -4.39c   -2.0000
iter: 810 20:43:47   -14.927987c -4.24  -4.15c   -2.0000
iter: 811 20:43:57   -14.927987c -4.22  -4.49c   -2.0000
iter: 812 20:44:03   -14.927987c -5.18  -5.39c   -2.0000
iter: 813 20:44:08   -14.927987c -5.13  -5.15c   -2.0000
iter: 814 20:44:20   -14.927987c -4.78  -4.11c   -2.0000
iter: 815 20:44:31   -14.927987c -4.47  -4.77c   -2.0000
iter: 816 20:44:36   -14.927987c -5.05  -4.98c   -2.0000
iter: 817 20:44:46   -14.927987c -5.66  -4.61c   -2.0000
iter: 818 20:44:52   -14.927987c -5.99  -5.42c   -2.0000
iter: 819 20:44:57   -14.927987c -5.39  -5.06c   -2.0000
iter: 820 20:45:08   -14.927987c -5.28  -4.54c   -2.0000
iter: 821 20:45:13   -14.927987c -5.08  -5.23c   -2.0000
iter: 822 20:45:23   -14.927987c -4.64  -4.82c   -2.0000
iter: 823 20:45:29   -14.927987c -4.98  -5.45c   -2.0000
iter: 824 20:45:35   -14.927987c -5.53  -5.37c   -2.0000
iter: 825 20:45:41   -14.927987c -6.23  -5.23c   -2.0000
iter: 826 20:45:49   -14.927987c -5.09  -3.60    -2.0000
iter: 827 20:45:55   -14.927987c -4.91  -5.13c   -2.0000
iter: 828 20:46:03   -14.927987c -4.34  -3.63    -2.0000
iter: 829 20:46:12   -14.927987c -5.59  -3.85    -2.0000
iter: 830 20:46:17   -14.927987c -6.24  -5.50c   -2.0000
iter: 831 20:46:23   -14.927987c -6.75  -5.96c   -2.0000
iter: 832 20:46:28   -14.927987c -7.44c -5.78c   -2.0000

Occupied states converged after 681 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  20:46:29  -12.405611     1.8e+01
iter:   2  20:46:31  -12.419026     1.8e+02
iter:   3  20:46:33  -12.407093     2.9e+02
iter:   4  20:46:34  -12.362073     3.5e+02
iter:   5  20:46:36  -12.363056     2.3e+02
iter:   6  20:46:38  -12.480192     9.1e+01
iter:   7  20:46:39  -12.519389     7.3e+01
iter:   8  20:46:41  -12.511631     7.3e+01
iter:   9  20:46:42  -12.566819     1.9e+01
iter:  10  20:46:44  -12.557933     5.8e+01
iter:  11  20:46:45  -12.486651     2.7e+02
iter:  12  20:46:47  -12.507873     1.7e+02
iter:  13  20:46:48  -12.564996     7.1e+00
iter:  14  20:46:50  -12.565298     2.5e+01
iter:  15  20:46:52  -12.486888     2.4e+02
iter:  16  20:46:53  -12.578838     7.5e+00
iter:  17  20:46:55  -12.568580     5.9e+01
iter:  18  20:46:57  -12.584157     2.8e+01
iter:  19  20:46:58  -12.589747     1.4e+01
iter:  20  20:47:00  -12.585835     1.8e+01
iter:  21  20:47:01  -12.583509     1.7e+01
iter:  22  20:47:03  -12.569887     5.6e+01
iter:  23  20:47:04  -12.589741     1.3e+00
iter:  24  20:47:06  -12.590004     2.7e+00
iter:  25  20:47:07  -12.590495     2.6e+00
iter:  26  20:47:09  -12.577172     3.9e+01
iter:  27  20:47:11  -12.590415     6.4e-01
iter:  28  20:47:12  -12.590490     1.1e+00
iter:  29  20:47:14  -12.583476     1.9e+01
iter:  30  20:47:15  -12.586830     8.5e+00
iter:  31  20:47:17  -12.589420     1.9e+00
iter:  32  20:47:19  -12.589278     1.3e+00
iter:  33  20:47:20  -12.587663     4.8e+00
iter:  34  20:47:22  -12.588679     9.8e-01
iter:  35  20:47:23  -12.588641     1.2e+00
iter:  36  20:47:25  -12.583779     1.4e+01
iter:  37  20:47:27  -12.588948     3.5e-01
iter:  38  20:47:28  -12.589092     1.4e-01
iter:  39  20:47:30  -12.588950     6.7e-01
iter:  40  20:47:31  -12.585954     9.4e+00
iter:  41  20:47:33  -12.588862     8.5e-01
iter:  42  20:47:35  -12.589140     1.3e-02
iter:  43  20:47:36  -12.588971     3.3e-01
iter:  44  20:47:38  -12.588818     5.9e-01
iter:  45  20:47:40  -12.585398     9.1e+00
iter:  46  20:47:41  -12.588713     5.7e-02
iter:  47  20:47:43  -12.588690     1.0e-01
iter:  48  20:47:44  -12.588214     9.2e-01
iter:  49  20:47:46  -12.588033     1.0e+00
iter:  50  20:47:47  -12.588361     1.7e-01
iter:  51  20:47:49  -12.588336     5.9e-02
iter:  52  20:47:51  -12.588207     1.3e-01
iter:  53  20:47:52  -12.587568     1.3e+00
iter:  54  20:47:54  -12.587928     1.3e-01
iter:  55  20:47:55  -12.587972     4.5e-03
iter:  56  20:47:57  -12.587928     4.3e-02
iter:  57  20:47:59  -12.587768     4.4e-01
iter:  58  20:48:00  -12.587839     8.6e-02
iter:  59  20:48:02  -12.587865     2.1e-02
iter:  60  20:48:03  -12.587846     6.3e-02
iter:  61  20:48:05  -12.587718     3.2e-01
iter:  62  20:48:07  -12.587703     2.7e-01
iter:  63  20:48:08  -12.587811     6.8e-03
iter:  64  20:48:10  -12.587809     3.4e-03
iter:  65  20:48:11  -12.587763     5.1e-02
iter:  66  20:48:13  -12.587723     7.2e-02
iter:  67  20:48:14  -12.587723     7.8e-03
iter:  68  20:48:16  -12.587717     1.8e-03
iter:  69  20:48:18  -12.587697     1.1e-02
iter:  70  20:48:19  -12.587385     7.9e-01
iter:  71  20:48:21  -12.587679     2.7e-02
iter:  72  20:48:22  -12.587689     1.3e-03
iter:  73  20:48:24  -12.587679     2.2e-02
iter:  74  20:48:25  -12.587674     2.1e-02
iter:  75  20:48:27  -12.587641     7.9e-02
iter:  76  20:48:29  -12.587672     7.6e-04
iter:  77  20:48:30  -12.587672     1.2e-03
iter:  78  20:48:32  -12.587671     1.2e-03
iter:  79  20:48:33  -12.587634     8.9e-02
iter:  80  20:48:35  -12.587662     1.1e-02
iter:  81  20:48:36  -12.587663     3.1e-03
iter:  82  20:48:38  -12.587654     1.2e-02
iter:  83  20:48:40  -12.587626     5.4e-02
iter:  84  20:48:41  -12.587623     1.7e-02
iter:  85  20:48:43  -12.587617     1.9e-03
iter:  86  20:48:44  -12.587575     4.4e-03
iter:  87  20:48:46  -12.587209     8.0e-01
iter:  88  20:48:47  -12.587124     8.1e-01
iter:  89  20:48:49  -12.585897     6.1e-01
iter:  90  20:48:51  -12.583199     5.2e-01
iter:  91  20:48:52  -12.582368     2.8e+00
iter:  92  20:48:54  -12.565314     4.1e+01
iter:  93  20:48:55  -12.533986     1.1e+02
iter:  94  20:48:57  -12.498015     2.0e+02
iter:  95  20:48:58  -12.501745     1.8e+02
iter:  96  20:49:00  -12.535441     1.0e+02
iter:  97  20:49:02  -12.577116     1.1e+01
iter:  98  20:49:03  -12.538261     1.3e+02
iter:  99  20:49:05  -12.579320     1.0e+01
iter: 100  20:49:06  -12.582871     6.9e-01
iter: 101  20:49:08  -12.581095     6.5e+00
iter: 102  20:49:09  -12.579392     6.3e+00
iter: 103  20:49:11  -12.357620     5.7e+02
iter: 104  20:49:13  -12.430426     3.6e+02
iter: 105  20:49:14  -12.334447     6.3e+02
iter: 106  20:49:16  -12.353854     6.0e+02
iter: 107  20:49:18  -12.420630     4.1e+02
iter: 108  20:49:19  -12.504177     1.7e+02
iter: 109  20:49:21  -12.377031     5.3e+02
iter: 110  20:49:22  -12.136674     1.2e+03
iter: 111  20:49:24  -12.387896     5.0e+02
iter: 112  20:49:26  -12.524937     1.1e+02
iter: 113  20:49:27  -12.412178     4.3e+02
iter: 114  20:49:29  -12.178979     1.1e+03
iter: 115  20:49:30  -12.520936     1.5e+02
iter: 116  20:49:32  -12.547626     9.0e+01
iter: 117  20:49:33  -11.977234     1.6e+03
iter: 118  20:49:35  -12.557073     5.8e+01
iter: 119  20:49:36  -12.579902     3.1e+00
iter: 120  20:49:38  -12.579014     3.7e+00
iter: 121  20:49:40  -12.569333     2.7e+01
iter: 122  20:49:41  -12.538724     1.0e+02
iter: 123  20:49:43  -12.519675     1.3e+02
iter: 124  20:49:44  -12.543454     2.5e+01
iter: 125  20:49:46  -12.535761     5.6e+00
iter: 126  20:49:48  -12.511417     9.3e+01
iter: 127  20:49:50  -12.550451     3.1e+01
iter: 128  20:49:52  -12.573351     9.4e-01
iter: 129  20:49:54  -12.541476     4.9e+01
iter: 130  20:49:55  -12.468595     1.9e+02
iter: 131  20:49:57  -12.539060     5.4e+01
iter: 132  20:49:58  -12.572360     1.3e+00
iter: 133  20:50:00  -12.563990     4.5e+01
iter: 134  20:50:01  -12.541135     1.1e+02
iter: 135  20:50:03  -12.572877     1.3e+01
iter: 136  20:50:05  -12.561418     1.2e+01
iter: 137  20:50:06  -12.568081     1.5e+00
iter: 138  20:50:08  -12.568372     2.8e-01
iter: 139  20:50:09  -12.565969     6.0e-02
iter: 140  20:50:11  -12.559085     3.1e-01
iter: 141  20:50:13  -12.553685     1.7e+00
iter: 142  20:50:14  -12.462473     2.1e+02
iter: 143  20:50:16  -12.545380     4.1e+00
iter: 144  20:50:17  -12.550193     8.6e-02
iter: 145  20:50:19  -12.549409     6.0e-02
iter: 146  20:50:20  -12.545263     8.5e-01
iter: 147  20:50:22  -12.541350     3.1e+00
iter: 148  20:50:23  -12.544368     1.2e-01
iter: 149  20:50:25  -12.544780     3.9e-02
iter: 150  20:50:27  -12.545225     1.1e-01
iter: 151  20:50:28  -12.544889     1.8e-01
iter: 152  20:50:30  -12.541748     7.9e+00
iter: 153  20:50:31  -12.544362     2.4e-01
iter: 154  20:50:33  -12.544552     2.7e-02
iter: 155  20:50:35  -12.544503     5.3e-02
iter: 156  20:50:36  -12.544259     7.2e-02
iter: 157  20:50:38  -12.543206     1.6e+00
iter: 158  20:50:39  -12.543383     2.2e-01
iter: 159  20:50:41  -12.543658     4.3e-02
iter: 160  20:50:43  -12.543552     7.4e-01
iter: 161  20:50:44  -12.543592     4.1e-01
iter: 162  20:50:46  -12.543663     3.5e-01
iter: 163  20:50:47  -12.542046     4.4e+00
iter: 164  20:50:49  -12.543445     3.9e-01
iter: 165  20:50:50  -12.543657     3.7e-02
iter: 166  20:50:52  -12.543699     1.9e-02
iter: 167  20:50:54  -12.543640     1.9e-01
iter: 168  20:50:55  -12.543588     1.3e-01
iter: 169  20:50:57  -12.543634     1.5e-02
iter: 170  20:50:58  -12.543627     3.2e-03
iter: 171  20:51:00  -12.543571     1.7e-02
iter: 172  20:51:01  -12.543532     2.3e-03
iter: 173  20:51:03  -12.543042     1.1e+00
iter: 174  20:51:05  -12.543476     1.3e-02
iter: 175  20:51:06  -12.543481     6.6e-04
iter: 176  20:51:08  -12.543452     2.1e-02
iter: 177  20:51:09  -12.543425     2.1e-02
iter: 178  20:51:11  -12.543373     6.1e-03
iter: 179  20:51:12  -12.543355     9.1e-04
iter: 180  20:51:14  -12.543340     1.7e-03
iter: 181  20:51:15  -12.543280     1.2e-01
iter: 182  20:51:17  -12.543324     5.3e-03
iter: 183  20:51:19  -12.543331     9.3e-04
iter: 184  20:51:20  -12.543335     3.9e-03
iter: 185  20:51:22  -12.543327     3.9e-02
iter: 186  20:51:23  -12.543339     7.4e-03
iter: 187  20:51:25  -12.543340     3.8e-04

Unoccupied orbitals converged after 187 iterations

Converged after 832 iterations.

Dipole moment: (0.000461, 0.012568, -0.123606) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.517662)
   1 C  ( 0.000000,  0.000000, -0.028831)
   2 H  ( 0.000000,  0.000000, -0.069617)
   3 H  ( 0.000000,  0.000000, -0.069603)

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

Kinetic:        +17.040116
Potential:      -19.509926
External:        +0.000000
XC:             -12.825782
Entropy (-ST):   +0.000000
Local:           +0.367558
SIC:             +0.000000
--------------------------
Free energy:    -14.928033
Extrapolated:   -14.928033

Spin contamination: 0.026909 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.50790    1.00000    -32.45302    1.00000
    1    -19.56491    1.00000    -20.17718    1.00000
    2    -15.98510    1.00000    -17.23143    1.00000
    3    -15.60229    1.00000    -16.17062    1.00000
    4    -14.55985    1.00000    -14.99493    1.00000
    5    -10.14852    0.00000    -12.26235    1.00000
    6     -6.65921    0.00000     -6.74429    0.00000
    7     -1.50588    0.00000     -2.46356    0.00000
    8     -0.70439    0.00000     -1.57254    1.00000
    9     -0.31769    0.00000     -1.57248    0.00000
   10      0.04194    0.00000     -0.81087    0.00000
   11      0.30222    0.00000     -0.51630    0.00000
   12      0.53516    0.00000     -0.29357    0.00000
   13      0.64761    0.00000     -0.15768    0.00000
   14      0.68710    0.00000     -0.14972    0.00000
   15      0.72392    0.00000     -0.11743    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.335     0.335   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.139     0.006   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:                                0.207     0.207   0.0% |
 Hartree integrate/restrict:                 0.206     0.206   0.0% |
 Poisson:                                    0.851     0.085   0.0% |
  Communicate from 1D:                       0.115     0.115   0.0% |
  Communicate from 2D:                       0.081     0.081   0.0% |
  Communicate to 1D:                         0.153     0.153   0.0% |
  Communicate to 2D:                         0.194     0.194   0.0% |
  FFT 1D:                                    0.054     0.054   0.0% |
  FFT 2D:                                    0.169     0.169   0.0% |
 XC 3D grid:                                 2.840     2.840   0.0% |
 vbar:                                       0.029     0.029   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               23864.702   114.483   0.5% |
 Apply hamiltonian:                          0.179     0.179   0.0% |
 Direct Minimisation step:               23524.802   809.344   3.4% ||
  Get Search Direction:                   3288.512  3288.512  13.8% |-----|
  Gradient unoccupied orbitals:             72.943    32.999   0.1% |
   Apply hamiltonian:                       22.233    22.233   0.1% |
   Orthonormalize:                          17.711     0.044   0.0% |
    calc_s_matrix:                           3.392     3.392   0.0% |
    inverse-cholesky:                        1.114     1.114   0.0% |
    projections:                             0.022     0.022   0.0% |
    rotate_psi_s:                           13.139    13.139   0.1% |
  Inner loop:                            19238.586  1207.254   5.1% |-|
   Energy and gradients:                  3845.783   173.825   0.7% |
    Unitary gradients:                     436.034   436.034   1.8% ||
    e/g grid calculations:                3235.924   201.125   0.8% |
     Apply hamiltonian:                   3034.799  3034.799  12.7% |----|
   Unitary matrix:                           3.297     3.297   0.0% |
   Update Kohn-Sham energy:              14182.252     0.347   0.0% |
    Density:                               853.464     0.221   0.0% |
     Atomic density matrices:               96.733    96.733   0.4% |
     Mix:                                  550.118   550.118   2.3% ||
     Multipole moments:                     30.395    30.395   0.1% |
     Pseudo density:                       175.997   175.822   0.7% |
      Symmetrize density:                    0.175     0.175   0.0% |
    Hamiltonian:                         13328.442    21.619   0.1% |
     Atomic:                                 1.967     1.937   0.0% |
      XC Correction:                         0.030     0.030   0.0% |
     Calculate atomic Hamiltonians:          2.194     2.194   0.0% |
     Communicate:                          427.143   427.143   1.8% ||
     Hartree integrate/restrict:           443.668   443.668   1.9% ||
     New Kinetic Energy:                  1111.972  1111.972   4.7% |-|
     Poisson:                             2256.283    99.184   0.4% |
      Communicate from 1D:                 370.198   370.198   1.5% ||
      Communicate from 2D:                 312.292   312.292   1.3% ||
      Communicate to 1D:                   361.142   361.142   1.5% ||
      Communicate to 2D:                   456.466   456.466   1.9% ||
      FFT 1D:                              238.416   238.416   1.0% |
      FFT 2D:                              418.585   418.585   1.8% ||
     XC 3D grid:                          9007.054  9007.054  37.7% |--------------|
     vbar:                                  56.542    56.542   0.2% |
  Orthonormalize:                          115.418     0.349   0.0% |
   calc_s_matrix:                           22.840    22.840   0.1% |
   inverse-cholesky:                        20.131    20.131   0.1% |
   projections:                              0.160     0.160   0.0% |
   rotate_psi_s:                            71.938    71.938   0.3% |
 Inner loop:                                16.058     1.005   0.0% |
  Energy and gradients:                      2.480     0.184   0.0% |
   Unitary gradients:                        0.329     0.329   0.0% |
   e/g grid calculations:                    1.967     0.197   0.0% |
    Apply hamiltonian:                       1.770     1.770   0.0% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  12.570     0.000   0.0% |
   Density:                                  0.695     0.000   0.0% |
    Atomic density matrices:                 0.056     0.056   0.0% |
    Mix:                                     0.482     0.482   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.156     0.156   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             11.874     0.025   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.351     0.351   0.0% |
    Hartree integrate/restrict:              0.386     0.386   0.0% |
    New Kinetic Energy:                      0.731     0.731   0.0% |
    Poisson:                                 2.107     0.088   0.0% |
     Communicate from 1D:                    0.366     0.366   0.0% |
     Communicate from 2D:                    0.391     0.391   0.0% |
     Communicate to 1D:                      0.285     0.285   0.0% |
     Communicate to 2D:                      0.358     0.358   0.0% |
     FFT 1D:                                 0.209     0.209   0.0% |
     FFT 2D:                                 0.410     0.410   0.0% |
    XC 3D grid:                              8.208     8.208   0.0% |
    vbar:                                    0.064     0.064   0.0% |
 Orthonormalize:                             0.255     0.000   0.0% |
  Orthonormalize:                            0.255     0.000   0.0% |
   calc_s_matrix:                            0.050     0.050   0.0% |
   inverse-cholesky:                         0.106     0.106   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.098     0.098   0.0% |
 Subspace diag:                            208.926     0.151   0.0% |
  calc_h_matrix:                           166.489    21.571   0.1% |
   Apply hamiltonian:                      144.918   144.918   0.6% |
  diagonalize:                               4.620     4.620   0.0% |
  rotate_psi:                               37.666    37.666   0.2% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.279    16.279   0.1% |
-------------------------------------------------------------------
Total:                                             23885.457 100.0%

Memory usage: 8.44 GiB
Date: Thu Aug 17 20:51:44 2023
