
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-21
Date:   Mon Oct  2 16:10:07 2023
Arch:   x86_64
Pid:    1175809
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.10 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: 1e-06 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 238.34 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
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         iter
                         energy  eigst   dens             inner loop
iter:   1 16:10:49   -16.921079  +0.38  -4.12c   -2.0000           7
iter:   2 16:11:12   -17.822664  +1.09  -5.16c   -2.0000          10
iter:   3 16:11:32   -16.779006  +2.50  -4.20c   -2.0000           9
iter:   4 16:12:01   -17.833094  +1.94  -4.77c   -2.0000          13
iter:   5 16:12:22   -17.935795  +2.13  -4.48c   -2.0000           9
iter:   6 16:12:47   -18.510358  +1.44  -3.28    -2.0000          11
iter:   7 16:13:14   -18.585692  +1.37  -4.49c   -2.0000          12
iter:   8 16:13:52   -18.642422  +1.11  -4.66c   -2.0000          17
iter:   9 16:14:25   -18.761850  +0.56  -3.94    -2.0000          15
iter:  10 16:18:08   -18.754308  +1.12  -1.96    -2.0000         101
iter:  11 16:21:50   -18.871690  +1.24  -2.01    -2.0000         101
iter:  12 16:28:32   -19.023147  +1.38  -2.03    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  13 16:29:22   -18.711480  +1.36  -3.93    -2.0000          13
iter:  14 16:29:38   -18.815990  +0.46  -3.28    -2.0000           7
iter:  15 16:30:03   -18.811589  +0.43  -4.98c   -2.0000          11
iter:  16 16:30:19   -18.820317  +0.20  -4.60c   -2.0000           7
iter:  17 16:34:01   -18.844770  -0.19  -1.73    -2.0000         101
iter:  18 16:41:27   -18.842502  -0.07  -1.71    -2.0000         101
iter:  19 16:45:09   -18.840725c -1.36  -1.71    -2.0000         101
iter:  20 16:45:53   -18.806507  +0.97  -4.63c   -2.0000          11
iter:  21 16:46:53   -18.840193  -1.20  -3.72    -2.0000          27
iter:  22 16:47:09   -18.840927  -0.58  -4.87c   -2.0000           7
iter:  23 16:47:31   -19.011401  +1.02  -1.91    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  24 16:48:12   -18.640134  +1.48  -4.45c   -2.0000           9
iter:  25 16:48:30   -18.808377  +0.57  -3.49    -2.0000           8
iter:  26 16:48:54   -18.817245  +0.51  -4.84c   -2.0000          10
iter:  27 16:49:12   -18.849116  -0.83  -3.64    -2.0000           8
iter:  28 16:49:28   -18.851088  -1.64  -4.45c   -2.0000           7
iter:  29 16:49:44   -18.851412c -0.92  -3.01    -2.0000           7
iter:  30 16:50:00   -18.843839  +0.17  -3.80    -2.0000           7
iter:  31 16:50:16   -18.851345  -0.64  -4.96c   -2.0000           7
iter:  32 16:50:32   -18.852703  -1.41  -4.73c   -2.0000           7
iter:  33 16:50:48   -18.851967c -0.65  -4.03c   -2.0000           7
iter:  34 16:51:04   -18.852278c -0.65  -4.47c   -2.0000           7
iter:  35 16:51:22   -18.823855  +0.68  -4.50c   -2.0000           8
iter:  36 16:51:38   -18.853546  -1.46  -3.48    -2.0000           7
iter:  37 16:51:48   -18.853765  -2.13  -4.90c   -2.0000           4
iter:  38 16:52:04   -18.853723c -1.73  -4.78c   -2.0000           7
iter:  39 16:52:20   -18.853415c -1.09  -4.48c   -2.0000           7
iter:  40 16:52:34   -18.853883c -2.05  -3.44    -2.0000           6
iter:  41 16:52:41   -18.853935c -2.20  -4.50c   -2.0000           3
iter:  42 16:52:51   -18.853950c -2.26  -4.32c   -2.0000           4
iter:  43 16:53:00   -18.853742c -1.44  -4.89c   -2.0000           4
iter:  44 16:53:10   -18.853963c -2.65  -5.26c   -2.0000           4
iter:  45 16:53:15   -18.853979c -2.88  -4.73c   -2.0000           2
iter:  46 16:53:24   -18.853980c -2.54  -4.55c   -2.0000           4
iter:  47 16:53:38   -18.853913c -1.82  -4.51c   -2.0000           6
iter:  48 16:53:48   -18.853962c -2.19  -4.77c   -2.0000           4
iter:  49 16:53:58   -18.853985c -2.53  -4.44c   -2.0000           4
iter:  50 16:54:14   -18.853917c -1.80  -4.29c   -2.0000           7
iter:  51 16:54:32   -18.853903c -1.72  -4.54c   -2.0000           8
iter:  52 16:54:50   -18.853359c -1.15  -3.91    -2.0000           8
iter:  53 16:55:10   -18.851337c -0.56  -4.14c   -2.0000           9
iter:  54 16:55:33   -18.835572  +0.15  -4.05c   -2.0000          10
iter:  55 16:55:51   -18.850759  -0.41  -3.91    -2.0000           8
iter:  56 16:56:10   -18.843625  +0.30  -3.82    -2.0000           8
iter:  57 16:56:30   -18.797394  +0.96  -4.12c   -2.0000           9
iter:  58 16:56:48   -18.565720  +1.67  -4.14c   -2.0000           8
iter:  59 16:57:06   -18.212544  +1.99  -4.09c   -2.0000           8
iter:  60 16:57:27   -17.367104  +2.29  -4.97c   -2.0000           9
iter:  61 16:57:50   -16.279347  +2.40  -3.85    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  62 16:58:30   -13.974524  +2.53  -3.24    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 16:59:16   -18.815281  +0.50  -4.47c   -2.0000          10
iter:  64 16:59:35   -18.831858  +0.37  -3.89    -2.0000           8
iter:  65 16:59:51   -18.833381  +0.55  -3.76    -2.0000           7
iter:  66 17:00:09   -18.787459  +1.19  -3.95    -2.0000           8
iter:  67 17:00:27   -18.863703  -0.09  -4.33c   -2.0000           8
iter:  68 17:00:41   -18.868880  -0.19  -4.52c   -2.0000           6
iter:  69 17:01:00   -18.870750  -0.01  -4.11c   -2.0000           8
iter:  70 17:01:18   -18.854243  +0.70  -4.49c   -2.0000           8
iter:  71 17:01:34   -18.876265  -0.58  -4.48c   -2.0000           7
iter:  72 17:01:52   -18.876232  -0.29  -3.55    -2.0000           8
iter:  73 17:02:08   -18.874344c +0.04  -5.45c   -2.0000           7
iter:  74 17:02:24   -18.869101  +0.34  -4.49c   -2.0000           7
iter:  75 17:02:42   -18.878021  -0.30  -4.71c   -2.0000           8
iter:  76 17:02:59   -18.880716  -0.82  -4.80c   -2.0000           7
iter:  77 17:03:15   -18.878529c -0.17  -4.16c   -2.0000           7
iter:  78 17:03:33   -18.862362  +0.71  -4.12c   -2.0000           8
iter:  79 17:03:52   -18.840515  +0.94  -4.68c   -2.0000           8
iter:  80 17:04:10   -18.872948  +0.40  -3.91    -2.0000           8
iter:  81 17:04:28   -18.881167  +0.14  -4.54c   -2.0000           8
iter:  82 17:04:47   -18.888051  -0.28  -4.53c   -2.0000           8
iter:  83 17:05:03   -18.891014  -0.34  -4.42c   -2.0000           7
iter:  84 17:05:19   -18.890698c -0.17  -4.45c   -2.0000           7
iter:  85 17:05:35   -18.892975c -0.68  -4.35c   -2.0000           7
iter:  86 17:05:49   -18.894293c -0.91  -4.08c   -2.0000           6
iter:  87 17:06:00   -18.893933c -0.48  -4.67c   -2.0000           5
iter:  88 17:06:19   -18.892621c -0.15  -4.25c   -2.0000           8
iter:  89 17:06:35   -18.894816c -0.49  -4.79c   -2.0000           7
iter:  90 17:06:51   -18.895409c -0.67  -5.04c   -2.0000           7
iter:  91 17:07:07   -18.892275c +0.04  -4.39c   -2.0000           7
iter:  92 17:07:25   -18.892486c -0.01  -4.57c   -2.0000           8
iter:  93 17:07:44   -18.876775  +0.64  -4.11c   -2.0000           8
iter:  94 17:08:02   -18.892662  +0.18  -5.03c   -2.0000           8
iter:  95 17:08:18   -18.901287  -0.59  -4.31c   -2.0000           7
iter:  96 17:08:36   -18.900828  -0.21  -4.20c   -2.0000           8
iter:  97 17:08:53   -18.903254c -0.37  -4.13c   -2.0000           7
iter:  98 17:09:13   -18.901608c -0.35  -4.86c   -2.0000           9
iter:  99 17:09:32   -18.884776  +0.55  -4.00c   -2.0000           8
iter: 100 17:09:50   -18.902077  -0.14  -5.06c   -2.0000           8
iter: 101 17:10:08   -18.901458  +0.02  -5.28c   -2.0000           8
iter: 102 17:10:22   -18.907659  -0.95  -4.94c   -2.0000           6
iter: 103 17:10:36   -18.908123  -1.06  -4.59c   -2.0000           6
iter: 104 17:10:50   -18.907447c -0.66  -4.55c   -2.0000           6
iter: 105 17:11:02   -18.907460c -0.65  -4.83c   -2.0000           5
iter: 106 17:11:16   -18.901357  +0.07  -4.31c   -2.0000           6
iter: 107 17:11:30   -18.908909  -1.57  -4.89c   -2.0000           6
iter: 108 17:11:39   -18.909132  -2.62  -5.07c   -2.0000           4
iter: 109 17:11:51   -18.909115c -1.80  -4.25c   -2.0000           5
iter: 110 17:12:05   -18.908847c -1.21  -4.65c   -2.0000           6
iter: 111 17:12:19   -18.909116c -1.87  -4.59c   -2.0000           6
iter: 112 17:12:30   -18.909257c -2.14  -4.39c   -2.0000           5
iter: 113 17:12:44   -18.909217c -1.96  -4.62c   -2.0000           6
iter: 114 17:12:58   -18.908993c -1.26  -4.88c   -2.0000           6
iter: 115 17:13:10   -18.909315c -2.17  -4.24c   -2.0000           5
iter: 116 17:13:22   -18.909351c -2.33  -4.28c   -2.0000           5
iter: 117 17:13:31   -18.909342c -2.10  -4.99c   -2.0000           4
iter: 118 17:13:46   -18.909217c -1.55  -4.76c   -2.0000           6
iter: 119 17:14:00   -18.909348c -2.01  -5.11c   -2.0000           6
iter: 120 17:14:09   -18.909395c -2.30  -4.95c   -2.0000           4
iter: 121 17:14:23   -18.909407c -2.37  -4.55c   -2.0000           6
iter: 122 17:14:35   -18.909105c -1.26  -4.36c   -2.0000           5
iter: 123 17:14:46   -18.909410c -2.06  -4.83c   -2.0000           5
iter: 124 17:14:58   -18.909459c -2.59  -4.51c   -2.0000           5
iter: 125 17:15:10   -18.909450c -2.31  -4.71c   -2.0000           5
iter: 126 17:15:22   -18.909381c -1.81  -4.95c   -2.0000           5
iter: 127 17:15:36   -18.909340c -1.66  -4.61c   -2.0000           6
iter: 128 17:15:47   -18.909485c -2.41  -4.35c   -2.0000           5
iter: 129 17:15:57   -18.909482c -2.16  -4.92c   -2.0000           4
iter: 130 17:16:09   -18.909471c -2.00  -4.99c   -2.0000           5
iter: 131 17:16:23   -18.909138c -1.29  -4.41c   -2.0000           6
iter: 132 17:16:30   -18.909528c -2.40  -4.63c   -2.0000           3
iter: 133 17:16:40   -18.909560c -2.50  -5.07c   -2.0000           4
iter: 134 17:16:51   -18.909527c -2.07  -4.77c   -2.0000           5
iter: 135 17:17:05   -18.909355c -1.51  -4.40c   -2.0000           6
iter: 136 17:17:19   -18.909553c -2.17  -4.84c   -2.0000           6
iter: 137 17:17:31   -18.909524c -1.93  -4.82c   -2.0000           5
iter: 138 17:17:42   -18.909529c -1.87  -4.44c   -2.0000           5
iter: 139 17:17:56   -18.909140c -1.19  -4.15c   -2.0000           6
iter: 140 17:18:08   -18.909628c -2.29  -4.62c   -2.0000           5
iter: 141 17:18:15   -18.909662c -2.42  -4.30c   -2.0000           3
iter: 142 17:18:27   -18.909650c -2.19  -4.77c   -2.0000           5
iter: 143 17:18:42   -18.909488c -1.50  -4.63c   -2.0000           6
iter: 144 17:18:53   -18.909706c -2.73  -4.29c   -2.0000           5
iter: 145 17:19:03   -18.909715c -2.78  -4.93c   -2.0000           4
iter: 146 17:19:12   -18.909695c -2.34  -4.77c   -2.0000           4
iter: 147 17:19:26   -18.909660c -2.04  -4.53c   -2.0000           6
iter: 148 17:19:36   -18.909689c -2.17  -4.52c   -2.0000           4
iter: 149 17:19:48   -18.909730c -2.78  -4.42c   -2.0000           5
iter: 150 17:19:57   -18.909745c -3.17  -4.96c   -2.0000           4
iter: 151 17:20:09   -18.909742c -2.72  -4.61c   -2.0000           5
iter: 152 17:20:19   -18.909749c -2.98  -4.68c   -2.0000           4
iter: 153 17:20:28   -18.909754c -3.27  -4.93c   -2.0000           4
iter: 154 17:20:38   -18.909752c -2.98  -4.71c   -2.0000           4
iter: 155 17:20:47   -18.909759c -3.26  -5.11c   -2.0000           4
iter: 156 17:20:55   -18.909763c -3.51  -4.80c   -2.0000           3
iter: 157 17:21:04   -18.909761c -3.27  -5.15c   -2.0000           4
iter: 158 17:21:12   -18.909765c -3.94  -4.85c   -2.0000           3
iter: 159 17:21:15   -18.909766c -3.98  -4.96c   -2.0000           1
iter: 160 17:21:20   -18.909765c -3.52  -4.83c   -2.0000           2
iter: 161 17:21:23   -18.909767c -4.45  -5.09c   -2.0000           1
iter: 162 17:21:26   -18.909767c -4.47  -4.97c   -2.0000           1
iter: 163 17:21:33   -18.909767c -4.14  -4.95c   -2.0000           3
iter: 164 17:21:43   -18.909766c -3.96  -4.92c   -2.0000           4
iter: 165 17:21:52   -18.909764c -3.38  -4.77c   -2.0000           4
iter: 166 17:21:55   -18.909767c -3.89  -4.77c   -2.0000           1
iter: 167 17:22:05   -18.909768c -4.12  -5.16c   -2.0000           4
iter: 168 17:22:14   -18.909768c -3.80  -4.67c   -2.0000           4
iter: 169 17:22:28   -18.909649c -1.95  -4.33c   -2.0000           6
iter: 170 17:22:40   -18.909609c -1.86  -4.54c   -2.0000           5
iter: 171 17:22:56   -18.908750c -1.21  -4.92c   -2.0000           7
iter: 172 17:23:10   -18.909263c -1.39  -3.98    -2.0000           6
iter: 173 17:23:24   -18.909578c -1.70  -4.28c   -2.0000           6
iter: 174 17:23:38   -18.909245c -1.25  -3.90    -2.0000           6
iter: 175 17:23:54   -18.909374c -1.57  -5.43c   -2.0000           7
iter: 176 17:24:08   -18.909647c -1.87  -4.30c   -2.0000           6
iter: 177 17:24:22   -18.909618c -1.80  -3.99    -2.0000           6
iter: 178 17:24:38   -18.909584c -1.96  -5.39c   -2.0000           7
iter: 179 17:24:52   -18.909589c -1.60  -4.16c   -2.0000           6
iter: 180 17:25:04   -18.909766c -3.05  -4.55c   -2.0000           5
iter: 181 17:25:16   -18.909755c -2.33  -4.63c   -2.0000           5
iter: 182 17:25:29   -18.909719c -2.17  -4.16c   -2.0000           6
iter: 183 17:25:41   -18.909769c -3.01  -4.71c   -2.0000           5
iter: 184 17:25:53   -18.909774c -3.21  -4.46c   -2.0000           5
iter: 185 17:26:04   -18.909772c -3.22  -4.48c   -2.0000           5
iter: 186 17:26:12   -18.909771c -2.89  -4.95c   -2.0000           3
iter: 187 17:26:21   -18.909774c -3.10  -4.25c   -2.0000           4
iter: 188 17:26:29   -18.909780c -3.54  -4.92c   -2.0000           3
iter: 189 17:26:34   -18.909779c -3.55  -4.74c   -2.0000           2
iter: 190 17:26:39   -18.909780c -3.40  -4.79c   -2.0000           2
iter: 191 17:26:46   -18.909783c -3.73  -5.04c   -2.0000           3
iter: 192 17:26:49   -18.909785c -4.30  -5.25c   -2.0000           1
iter: 193 17:26:52   -18.909785c -4.46  -5.11c   -2.0000           1
iter: 194 17:26:57   -18.909785c -4.36  -4.96c   -2.0000           2
iter: 195 17:27:02   -18.909784c -4.24  -4.95c   -2.0000           2
iter: 196 17:27:05   -18.909784c -4.32  -4.88c   -2.0000           1
iter: 197 17:27:08   -18.909785c -4.63  -5.18c   -2.0000           1
iter: 198 17:27:11   -18.909785c -4.77  -5.21c   -2.0000           1
iter: 199 17:27:14   -18.909786c -4.93  -5.19c   -2.0000           1
iter: 200 17:27:17   -18.909786c -5.05  -5.23c   -2.0000           1
iter: 201 17:27:20   -18.909786c -5.20  -5.38c   -2.0000           1
iter: 202 17:27:23   -18.909786c -5.25  -5.33c   -2.0000           1
iter: 203 17:27:26   -18.909785c -5.00  -5.16c   -2.0000           1
iter: 204 17:27:29   -18.909785c -5.02  -5.29c   -2.0000           1
iter: 205 17:27:32   -18.909786c -4.97  -5.24c   -2.0000           1
iter: 206 17:27:35   -18.909786c -5.16  -5.32c   -2.0000           1
iter: 207 17:27:38   -18.909786c -5.01  -5.18c   -2.0000           1
iter: 208 17:27:43   -18.909785c -4.85  -4.96c   -2.0000           2
iter: 209 17:27:49   -18.909785c -4.53  -4.92c   -2.0000           2
iter: 210 17:27:52   -18.909785c -4.41  -4.77c   -2.0000           1
iter: 211 17:27:54   -18.909785c -4.47  -4.85c   -2.0000           1
iter: 212 17:27:57   -18.909786c -4.63  -4.80c   -2.0000           1
iter: 213 17:28:00   -18.909786c -4.64  -4.72c   -2.0000           1
iter: 214 17:28:08   -18.909786c -4.51  -4.75c   -2.0000           3
iter: 215 17:28:17   -18.909785c -3.99  -5.26c   -2.0000           4
iter: 216 17:28:25   -18.909786c -4.35  -5.10c   -2.0000           3
iter: 217 17:28:32   -18.909785c -4.33  -4.87c   -2.0000           3
iter: 218 17:28:42   -18.909785c -3.75  -5.02c   -2.0000           4
iter: 219 17:28:45   -18.909786c -4.22  -4.76c   -2.0000           1
iter: 220 17:28:52   -18.909786c -4.50  -5.13c   -2.0000           3
iter: 221 17:29:02   -18.909786c -4.57  -5.16c   -2.0000           4
iter: 222 17:29:11   -18.909786c -3.95  -4.91c   -2.0000           4
iter: 223 17:29:23   -18.909784c -3.59  -4.82c   -2.0000           5
iter: 224 17:29:28   -18.909786c -4.03  -4.87c   -2.0000           2
iter: 225 17:29:38   -18.909786c -4.01  -5.01c   -2.0000           4
iter: 226 17:29:43   -18.909786c -3.79  -4.61c   -2.0000           2
iter: 227 17:29:50   -18.909787c -4.26  -5.25c   -2.0000           3
iter: 228 17:29:58   -18.909788c -4.99  -5.27c   -2.0000           3
iter: 229 17:30:03   -18.909788c -5.16  -5.02c   -2.0000           2
iter: 230 17:30:12   -18.909787c -4.41  -5.28c   -2.0000           4
iter: 231 17:30:20   -18.909787c -4.65  -5.26c   -2.0000           3
iter: 232 17:30:27   -18.909788c -4.75  -5.00c   -2.0000           3
iter: 233 17:30:34   -18.909788c -4.66  -5.04c   -2.0000           3
iter: 234 17:30:42   -18.909788c -4.80  -4.87c   -2.0000           3
iter: 235 17:30:51   -18.909787c -4.45  -4.65c   -2.0000           4
iter: 236 17:30:59   -18.909788c -4.38  -5.14c   -2.0000           3
iter: 237 17:31:08   -18.909788c -4.57  -5.21c   -2.0000           4
iter: 238 17:31:15   -18.909788c -4.70  -5.07c   -2.0000           3
iter: 239 17:31:18   -18.909788c -5.61  -5.50c   -2.0000           1
iter: 240 17:31:26   -18.909787c -3.95  -5.02c   -2.0000           3
iter: 241 17:31:33   -18.909788c -5.13  -5.07c   -2.0000           3
iter: 242 17:31:38   -18.909788c -4.93  -4.97c   -2.0000           2
iter: 243 17:31:45   -18.909788c -4.52  -5.18c   -2.0000           3
iter: 244 17:31:48   -18.909788c -4.96  -5.66c   -2.0000           1
iter: 245 17:31:56   -18.909785c -3.51  -4.97c   -2.0000           3
iter: 246 17:32:03   -18.909788c -5.21  -4.92c   -2.0000           3
iter: 247 17:32:11   -18.909788c -6.13c -5.10c   -2.0000           3

Occupied states converged after 855 e/g evaluations
Unoccupied states are not converged.

Converged after 247 iterations.

Dipole moment: (-0.000102, -0.397614, -0.545471) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.565888)
   1 C  ( 0.000000,  0.000000,  0.013214)
   2 H  ( 0.000000,  0.000000, -0.065276)
   3 H  ( 0.000000,  0.000000, -0.066498)

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

Kinetic:        +17.730065
Potential:      -20.015325
External:        +0.000000
XC:             -16.988570
Entropy (-ST):   +0.000000
Local:           +0.364042
SIC:             +0.000000
--------------------------
Free energy:    -18.909788
Extrapolated:   -18.909788

Spin contamination: 0.044200 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.90743    1.00000    -33.00820    1.00000
    1    -19.90742    1.00000    -20.52342    1.00000
    2    -16.07322    1.00000    -17.46719    1.00000
    3    -15.67245    1.00000    -16.23574    1.00000
    4    -14.47778    1.00000    -14.95438    1.00000
    5     -9.77630    0.00000    -12.50461    1.00000
    6     -6.11714    0.00000     -6.31655    0.00000
    7     -1.29297    0.00000     -1.90197    0.00000
    8      1.67945    0.00000     -1.56264    1.00000
    9      2.70797    0.00000      5.23843    0.00000
   10      6.91499    0.00000      6.32677    0.00000
   11      7.18529    0.00000      7.28335    0.00000
   12      9.12954    0.00000      8.71985    0.00000
   13     10.86790    0.00000     10.68304    0.00000
   14     12.51413    0.00000     12.46696    0.00000
   15     14.52408    0.00000     14.38631    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.974     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.278     0.278   0.0% |
 Hartree integrate/restrict:                 0.048     0.048   0.0% |
 Poisson:                                    0.185     0.007   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.060     0.060   0.0% |
  Communicate to 1D:                         0.027     0.027   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.454     1.454   0.0% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4919.749     2.048   0.0% |
 Apply hamiltonian:                          0.227     0.227   0.0% |
 Density:                                    0.039     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.033     0.033   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                4913.756    31.309   0.6% |
  Get Search Direction:                    132.351   132.351   2.7% ||
  Inner loop:                             4741.569    91.552   1.9% ||
   Energy and gradients:                   540.428    17.590   0.4% |
    Unitary gradients:                      23.059    23.059   0.5% |
    e/g grid calculations:                 499.779    17.181   0.3% |
     Apply hamiltonian:                    482.598   482.598   9.8% |---|
   Unitary matrix:                           1.334     1.334   0.0% |
   Update Kohn-Sham energy:               4108.256     0.099   0.0% |
    Density:                                89.014     0.057   0.0% |
     Atomic density matrices:                8.775     8.775   0.2% |
     Mix:                                   68.899    68.899   1.4% ||
     Multipole moments:                      0.262     0.262   0.0% |
     Pseudo density:                        11.020    10.969   0.2% |
      Symmetrize density:                    0.051     0.051   0.0% |
    Hamiltonian:                          4019.143     5.092   0.1% |
     Atomic:                                 0.562     0.553   0.0% |
      XC Correction:                         0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:          0.695     0.695   0.0% |
     Communicate:                          273.162   273.162   5.5% |-|
     Hartree integrate/restrict:            71.119    71.119   1.4% ||
     New Kinetic Energy:                    36.874    36.874   0.7% |
     Poisson:                              417.760    11.793   0.2% |
      Communicate from 1D:                  97.168    97.168   2.0% ||
      Communicate from 2D:                 105.200   105.200   2.1% ||
      Communicate to 1D:                    59.829    59.829   1.2% |
      Communicate to 2D:                    91.199    91.199   1.9% ||
      FFT 1D:                               21.530    21.530   0.4% |
      FFT 2D:                               31.040    31.040   0.6% |
     XC 3D grid:                          3205.895  3205.895  65.1% |-------------------------|
     vbar:                                   7.982     7.982   0.2% |
  Orthonormalize:                            8.526     0.112   0.0% |
   calc_s_matrix:                            1.180     1.180   0.0% |
   inverse-cholesky:                         1.316     1.316   0.0% |
   projections:                              0.069     0.069   0.0% |
   rotate_psi_s:                             5.849     5.849   0.1% |
 Hamiltonian:                                1.828     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.122     0.122   0.0% |
  Hartree integrate/restrict:                0.050     0.050   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.152     0.005   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.030     0.030   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                1.480     1.480   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.036     0.000   0.0% |
  Orthonormalize:                            0.036     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Subspace diag:                              1.815     0.003   0.0% |
  calc_h_matrix:                             1.624     0.057   0.0% |
   Apply hamiltonian:                        1.567     1.567   0.0% |
  diagonalize:                               0.016     0.016   0.0% |
  rotate_psi:                                0.173     0.173   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.629     5.629   0.1% |
-------------------------------------------------------------------
Total:                                              4927.396 100.0%

Memory usage: 676.51 MiB
Date: Mon Oct  2 17:32:15 2023
