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

User:   aes38@compute-26
Date:   Sun Oct 22 00:32:54 2023
Arch:   x86_64
Pid:    308058
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pw/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
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: 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: {ecut: 600.0,
         name: pw}
  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: 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 318587 (reduced to 159294)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*147*147 grid
  Fine grid: 270*294*294 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 270*294*294 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1196.34 MiB
  Calculator: 105.51 MiB
    Density: 33.87 MiB
      Arrays: 16.45 MiB
      Localized functions: 17.42 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.69 MiB
      Arrays: 12.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.47 MiB
    Wavefunctions: 58.95 MiB
      Arrays psit_nG: 1.62 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.56 MiB
      PW-descriptor: 56.51 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: all

... initialized

Input parameters:
  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: 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: 1196.34 MiB
  Calculator: 105.51 MiB
    Density: 33.87 MiB
      Arrays: 16.45 MiB
      Localized functions: 17.42 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.69 MiB
      Arrays: 12.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.47 MiB
    Wavefunctions: 58.95 MiB
      Arrays psit_nG: 1.62 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.56 MiB
      PW-descriptor: 56.51 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   135     0.1481
  2. axis:    no     0.000000   21.897986    0.000000   147     0.1490
  3. axis:    no     0.000000    0.000000   21.799255   147     0.1483

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1485

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 00:37:03   -12.807859  -0.04  -3.72    -2.0000          19
iter:   2 00:38:49   -13.034610  -0.44  -4.82c   -2.0000          17
iter:   3 00:40:34   -13.062429  -0.07  -4.65c   -2.0000          17
iter:   4 00:42:20   -13.045512  +0.16  -5.00c   -2.0000          17
iter:   5 00:44:00   -13.161825  +0.06  -5.04c   -2.0000          16
iter:   6 00:48:15   -13.339542  -0.27  -4.10c   -2.0000          41
iter:   7 00:50:07   -13.475209  -0.66  -4.71c   -2.0000          18
iter:   8 00:52:06   -13.549761  -0.52  -4.25c   -2.0000          19
iter:   9 00:53:08   -13.568096  +0.05  -1.90    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  10 00:54:29   -13.388516  -0.59  -4.25c   -2.0000           7
iter:  11 00:55:44   -13.558851  -1.01  -4.82c   -2.0000          12
iter:  12 00:56:47   -13.636681  -1.32  -4.47c   -2.0000          10
iter:  13 00:57:43   -13.709159  -1.51  -3.98    -2.0000           9
iter:  14 00:59:04   -13.798127  -1.50  -4.70c   -2.0000          13
iter:  15 01:00:25   -13.870436  -1.11  -3.10    -2.0000          13
iter:  16 01:10:54   -13.916732  -0.92  -1.79    -2.0000         101
iter:  17 01:21:24   -13.988072  -1.11  -1.80    -2.0000         101
iter:  18 01:32:34   -14.060723  -1.12  -1.80    -2.0000         101
iter:  19 01:33:37   -13.711101  -0.37  -3.64    -2.0000          10
iter:  20 01:44:07   -14.060676  -0.72  -2.48    -2.0000         101
iter:  21 01:45:10   -14.273297  -0.20  -1.75    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 01:46:57   -14.029193  -1.53  -4.21c   -2.0000           8
iter:  23 01:48:05   -14.075737  -1.53  -4.00    -2.0000          11
iter:  24 01:49:08   -14.099758  -1.93  -3.95    -2.0000          10
iter:  25 01:50:10   -14.128237  -1.03  -4.02c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  26 01:52:03   -14.052804  -1.34  -3.88    -2.0000          11
iter:  27 01:53:12   -14.084567  -1.71  -3.76    -2.0000          11
iter:  28 01:54:02   -14.097390  -2.52  -3.78    -2.0000           8
iter:  29 01:55:41   -14.099321  -1.46  -3.42    -2.0000          16
iter:  30 01:57:09   -14.101190c -2.42  -3.98    -2.0000          14
iter:  31 01:57:53   -14.102461c -2.71  -3.94    -2.0000           7
iter:  32 01:59:08   -14.104617c -2.26  -3.34    -2.0000          12
iter:  33 02:02:02   -14.105898c -1.90  -2.96    -2.0000          28
iter:  34 02:02:58   -14.101506c -1.20  -3.57    -2.0000           9
iter:  35 02:04:01   -14.109564  -1.46  -1.72    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  36 02:05:35   -13.190569  -1.54  -4.01c   -2.0000           6
iter:  37 02:06:19   -13.276149  -1.82  -4.08c   -2.0000           7
iter:  38 02:07:15   -13.342983  -1.68  -2.30    -2.0000           9
iter:  39 02:08:11   -13.397183  -1.65  -4.83c   -2.0000           9
iter:  40 02:09:07   -13.444329  -1.90  -4.86c   -2.0000           9
iter:  41 02:10:10   -13.476245  -1.83  -4.79c   -2.0000          10
iter:  42 02:11:12   -13.493552  -1.84  -5.19c   -2.0000          10
iter:  43 02:12:09   -13.502206  -2.24  -4.36c   -2.0000           9
iter:  44 02:13:11   -13.508718  -2.16  -4.95c   -2.0000          10
iter:  45 02:14:01   -13.509123  -1.50  -4.25c   -2.0000           8
iter:  46 02:14:57   -13.513980c -1.85  -3.92    -2.0000           9
iter:  47 02:16:00   -13.517528  -1.74  -4.60c   -2.0000          10
iter:  48 02:16:50   -13.506193  -1.01  -4.91c   -2.0000           8
iter:  49 02:17:27   -13.522886  -1.94  -4.24c   -2.0000           6
iter:  50 02:18:17   -13.525479  -2.30  -3.99    -2.0000           8
iter:  51 02:19:14   -13.526347c -2.18  -4.92c   -2.0000           9
iter:  52 02:20:10   -13.525795c -1.79  -4.17c   -2.0000           9
iter:  53 02:21:12   -13.527265c -2.07  -5.27c   -2.0000          10
iter:  54 02:22:21   -13.527585c -1.99  -4.96c   -2.0000          11
iter:  55 02:23:30   -13.520548  -1.31  -4.23c   -2.0000          11
iter:  56 02:24:39   -13.514727  -0.98  -4.71c   -2.0000          11
iter:  57 02:25:41   -13.496752  -0.62  -4.51c   -2.0000          10
iter:  58 02:26:44   -13.524783  -0.94  -3.58    -2.0000          10
iter:  59 02:27:59   -13.553295  -1.53  -4.52c   -2.0000          12
iter:  60 02:28:49   -13.556112  -1.21  -4.46c   -2.0000           8
iter:  61 02:29:51   -13.500295  -0.40  -3.22    -2.0000          10
iter:  62 02:30:54   -13.562304  -1.04  -4.25c   -2.0000          10
iter:  63 02:32:03   -13.578706  -1.65  -4.46c   -2.0000          11
iter:  64 02:33:11   -13.582562  -1.39  -4.50c   -2.0000          11
iter:  65 02:34:07   -13.590438  -1.96  -4.11c   -2.0000           9
iter:  66 02:35:29   -13.594255  -1.91  -4.48c   -2.0000          13
iter:  67 02:36:57   -13.575283  -0.82  -4.39c   -2.0000          14
iter:  68 02:37:59   -13.576484  -0.29  -3.46    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 02:41:32   -14.085326  -1.19  -3.17    -2.0000          16
iter:  70 02:42:40   -14.098800  -1.72  -2.54    -2.0000          11
iter:  71 02:44:20   -14.104541  -1.91  -2.89    -2.0000          16
iter:  72 02:46:56   -14.100512c -1.34  -2.97    -2.0000          25
iter:  73 02:48:36   -14.105782c -1.92  -2.72    -2.0000          16
iter:  74 02:49:32   -14.106958  -2.06  -3.38    -2.0000           9
iter:  75 02:50:22   -14.108677c -2.70  -2.90    -2.0000           8
iter:  76 02:51:00   -14.109429c -2.89  -3.91    -2.0000           6
iter:  77 02:52:27   -14.107365c -1.82  -3.91    -2.0000          14
iter:  78 02:53:17   -14.108994c -2.23  -3.66    -2.0000           8
iter:  79 02:54:57   -14.107034c -1.86  -3.15    -2.0000          16
iter:  80 02:56:06   -14.109361c -2.71  -3.67    -2.0000          11
iter:  81 02:57:20   -14.108794c -2.24  -3.66    -2.0000          12
iter:  82 02:58:29   -14.109592c -3.26  -4.06c   -2.0000          11
iter:  83 02:59:25   -14.109664c -3.59  -3.89    -2.0000           9
iter:  84 02:59:57   -14.109714c -3.72  -4.13c   -2.0000           5
iter:  85 03:01:36   -14.109594c -2.42  -3.08    -2.0000          16
iter:  86 03:02:45   -14.109811c -3.82  -3.35    -2.0000          11
iter:  87 03:03:04   -14.109835c -3.86  -3.08    -2.0000           3
iter:  88 03:04:19   -14.108422c -1.96  -3.32    -2.0000          12
iter:  89 03:05:15   -14.109768c -2.81  -3.68    -2.0000           9
iter:  90 03:07:01   -14.108274c -1.95  -3.53    -2.0000          17
iter:  91 03:07:51   -14.109530c -2.23  -3.16    -2.0000           8
iter:  92 03:18:22   -14.117979  -1.77  -1.73    -2.0000         101
iter:  93 03:20:15   -14.077949  -0.95  -4.02c   -2.0000          18
iter:  94 03:21:11   -14.101426  -1.55  -3.79    -2.0000           9
iter:  95 03:31:42   -14.118994  -1.54  -1.90    -2.0000         101
iter:  96 03:42:12   -14.253459  -1.12  -1.81    -2.0000         101
iter:  97 03:52:43   -14.340659  -1.12  -1.89    -2.0000         101
iter:  98 03:53:53   -14.170432  -1.27  -0.83    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 04:05:46   -14.099630  -2.04  -4.29c   -2.0000          13
iter: 100 04:07:01   -14.098305  -1.44  -3.40    -2.0000          12
iter: 101 04:08:22   -14.107191  -3.10  -3.39    -2.0000          13
iter: 102 04:09:30   -14.108073  -3.30  -4.40c   -2.0000          11
iter: 103 04:11:04   -14.109075c -2.88  -2.23    -2.0000          15
iter: 104 04:12:00   -14.109630c -2.87  -3.40    -2.0000           9
iter: 105 04:22:31   -14.110357c -3.00  -1.72    -2.0000         101
iter: 106 04:24:11   -14.100418  -1.63  -4.80c   -2.0000          16
iter: 107 04:25:07   -14.100486  -1.53  -3.77    -2.0000           9
iter: 108 04:26:53   -14.100103c -1.63  -4.09c   -2.0000          17
iter: 109 04:28:20   -14.107995  -2.55  -4.41c   -2.0000          14
iter: 110 04:29:17   -14.109160  -3.18  -4.02c   -2.0000           9
iter: 111 04:30:19   -14.109354c -2.56  -3.41    -2.0000          10
iter: 112 04:33:26   -14.109331c -2.24  -3.95    -2.0000          30
iter: 113 04:34:54   -14.109516c -3.80  -2.84    -2.0000          14
iter: 114 04:35:38   -14.109628c -4.12  -2.93    -2.0000           7
iter: 115 04:37:05   -14.109572c -2.42  -3.50    -2.0000          14
iter: 116 04:38:26   -14.109750c -3.70  -2.99    -2.0000          13
iter: 117 04:38:51   -14.109772c -3.60  -3.77    -2.0000           4
iter: 118 04:39:53   -14.109782c -2.90  -3.12    -2.0000          10
iter: 119 04:40:44   -14.109921c -3.04  -3.14    -2.0000           8
iter: 120 04:41:58   -14.110470c -2.53  -4.11c   -2.0000          12
iter: 121 04:52:28   -14.108530c -1.95  -1.72    -2.0000         101
iter: 122 04:56:38   -14.101643  -2.19  -3.44    -2.0000          11
iter: 123 04:57:53   -14.106104  -2.33  -3.84    -2.0000          12
iter: 124 04:58:56   -14.108588  -3.02  -3.70    -2.0000          10
iter: 125 05:01:13   -14.103092c -1.41  -4.54c   -2.0000          22
iter: 126 05:02:22   -14.108191c -1.67  -3.59    -2.0000          11
iter: 127 05:03:55   -14.103915c -2.18  -3.83    -2.0000          15
iter: 128 05:04:52   -14.105117c -1.83  -3.07    -2.0000           9
iter: 129 05:15:22   -14.045867  -0.73  -1.82    -2.0000         101
iter: 130 05:18:30   -14.106789  -1.88  -3.61    -2.0000           8
iter: 131 05:19:01   -14.109330  -3.51  -3.43    -2.0000           5
iter: 132 05:19:51   -14.109473c -3.76  -3.78    -2.0000           8
iter: 133 05:20:28   -14.109578c -3.05  -3.78    -2.0000           6
iter: 134 05:21:12   -14.109722c -3.11  -4.59c   -2.0000           7
iter: 135 05:21:56   -14.109369c -2.55  -3.76    -2.0000           7
iter: 136 05:22:40   -14.109885c -4.78  -3.96    -2.0000           7
iter: 137 05:22:46   -14.109891c -5.49  -4.12c   -2.0000           1
iter: 138 05:23:24   -14.109896c -4.69  -4.02c   -2.0000           6
iter: 139 05:24:07   -14.109893c -4.32  -4.55c   -2.0000           7
iter: 140 05:24:14   -14.109901c -5.98  -4.32c   -2.0000           1
iter: 141 05:24:20   -14.109901c -6.62  -4.71c   -2.0000           1
iter: 142 05:24:26   -14.109902c -6.12  -4.43c   -2.0000           1
iter: 143 05:24:33   -14.109902c -6.03  -4.38c   -2.0000           1
iter: 144 05:25:22   -14.109896c -4.86  -3.28    -2.0000           8
iter: 145 05:25:29   -14.109901c -5.08  -4.09c   -2.0000           1
iter: 146 05:26:25   -14.109629c -3.29  -3.65    -2.0000           9
iter: 147 05:27:15   -14.109900c -5.50  -3.19    -2.0000           8
iter: 148 05:27:53   -14.109901c -5.58  -4.51c   -2.0000           6
iter: 149 05:27:59   -14.109901c -6.30  -5.06c   -2.0000           1
iter: 150 05:28:05   -14.109901c -7.05  -5.14c   -2.0000           1
iter: 151 05:28:12   -14.109901c -6.15  -4.34c   -2.0000           1
iter: 152 05:28:49   -14.109898c -5.39  -4.63c   -2.0000           6
iter: 153 05:28:55   -14.109901c -5.62  -4.27c   -2.0000           1
iter: 154 05:29:52   -14.108938c -2.99  -4.57c   -2.0000           9
iter: 155 05:30:54   -14.109901c -6.21  -3.38    -2.0000          10
iter: 156 05:31:00   -14.109902c -6.29  -4.28c   -2.0000           1
iter: 157 05:31:50   -14.109453c -3.44  -2.92    -2.0000           8
iter: 158 05:32:47   -14.109901c -6.16  -4.59c   -2.0000           9
iter: 159 05:32:53   -14.109902c -6.27  -4.25c   -2.0000           1
iter: 160 05:33:55   -14.103815  -2.27  -3.27    -2.0000          10
iter: 161 05:34:51   -14.109900  -5.76  -3.40    -2.0000           9
iter: 162 05:35:29   -14.109901  -6.05  -3.84    -2.0000           6
iter: 163 05:35:35   -14.109902c -6.34  -4.39c   -2.0000           1
iter: 164 05:36:25   -14.109818c -3.88  -3.51    -2.0000           8
iter: 165 05:37:15   -14.109901c -6.10  -3.53    -2.0000           8
iter: 166 05:37:22   -14.109902c -6.39  -4.31c   -2.0000           1
iter: 167 05:38:18   -14.109043c -2.78  -2.60    -2.0000           9
iter: 168 05:39:21   -14.109901c -6.06  -4.57c   -2.0000          10
iter: 169 05:39:27   -14.109902c -6.32  -4.31c   -2.0000           1
iter: 170 05:40:29   -14.105828c -2.21  -3.63    -2.0000          10
iter: 171 05:41:51   -14.109900c -5.81  -4.48c   -2.0000          13
iter: 172 05:42:34   -14.109901c -6.46  -4.49c   -2.0000           7
iter: 173 05:42:41   -14.109902c -6.83  -4.55c   -2.0000           1
iter: 174 05:43:31   -14.109888c -4.65  -3.62    -2.0000           8
iter: 175 05:44:21   -14.109901c -6.79  -4.20c   -2.0000           8
iter: 176 05:44:27   -14.109902c -6.97  -4.62c   -2.0000           1
iter: 177 05:45:23   -14.109494c -3.15  -4.10c   -2.0000           9
iter: 178 05:46:13   -14.109901c -7.13  -2.82    -2.0000           8
iter: 179 05:46:19   -14.109902c -7.32  -4.83c   -2.0000           1
iter: 180 05:47:03   -14.109896c -5.31  -3.97    -2.0000           7
iter: 181 05:47:41   -14.109901c -6.61  -3.75    -2.0000           6
iter: 182 05:47:47   -14.109901c -7.14  -4.74c   -2.0000           1
iter: 183 05:48:31   -14.109893c -5.07  -4.11c   -2.0000           7
iter: 184 05:49:15   -14.109901c -7.22  -3.97    -2.0000           7
iter: 185 05:49:21   -14.109901c -7.50c -4.90c   -2.0000           1

Occupied states converged after 326 e/g evaluations
Unoccupied states are not converged.

Converged after 185 iterations.

Dipole moment: (-0.001059, 0.000312, 0.997754) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.492200)
   1 C  ( 0.000000,  0.000000, -0.015973)
   2 H  ( 0.000000,  0.000000, -0.086851)
   3 H  ( 0.000000,  0.000000, -0.086850)

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

Kinetic:        +16.163151
Potential:      -17.664214
External:        +0.000000
XC:             -12.781569
Entropy (-ST):   +0.000000
Local:           +0.172731
SIC:             +0.000000
--------------------------
Free energy:    -14.109901
Extrapolated:   -14.109901

Spin contamination: 0.026841 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.16531    1.00000    -33.01919    1.00000
    1    -19.96542    1.00000    -20.64209    1.00000
    2    -16.48703    1.00000    -17.70660    1.00000
    3    -16.16328    1.00000    -16.72218    1.00000
    4    -15.11604    1.00000    -15.51205    1.00000
    5    -10.58049    0.00000    -12.73403    1.00000
    6     -6.91097    0.00000     -7.19286    0.00000
    7     -0.78574    0.00000     -2.00599    0.00000
    8     -0.01474    0.00000     -1.16544    0.00000
    9      0.12724    0.00000     -1.11155    0.00000
   10      0.17538    0.00000     -1.09352    1.00000
   11      0.35088    0.00000     -0.88809    0.00000
   12      0.39856    0.00000     -0.08708    0.00000
   13      0.50749    0.00000      0.11028    0.00000
   14      0.67116    0.00000      0.14288    0.00000
   15      0.82909    0.00000      0.23681    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.795     2.795   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.820     0.166   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.072     0.072   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                 2.528     2.528   0.0% |
PWDescriptor:                                0.579     0.579   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               18980.774     0.414   0.0% |
 Apply H:                                    0.553     0.551   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.787     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.341     2.341   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.445     0.445   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               18968.587     3.486   0.0% |
  Get Search Direction:                      8.953     8.953   0.0% |
  Inner loop:                            18954.760    30.597   0.2% |
   Energy and gradients:                  1725.444     1.811   0.0% |
    Unitary gradients:                       6.035     6.035   0.0% |
    e/g grid calculations:                1717.599    19.138   0.1% |
     Apply H:                             1698.461  1694.423   8.9% |---|
      HMM T:                                 4.038     4.038   0.0% |
   Unitary matrix:                           1.012     1.012   0.0% |
   Update Kohn-Sham energy:              17197.707     9.938   0.1% |
    Density:                              8497.022     0.082   0.0% |
     Atomic density matrices:                2.269     2.269   0.0% |
     Mix:                                 7137.765  7137.765  37.6% |--------------|
     Multipole moments:                      3.924     3.924   0.0% |
     Pseudo density:                      1352.982  1352.921   7.1% |--|
      Symmetrize density:                    0.061     0.061   0.0% |
    Hamiltonian:                          8690.746   483.450   2.5% ||
     Atomic:                                 0.676     0.664   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:        223.129   223.129   1.2% |
     Communicate:                          144.002   144.002   0.8% |
     New Kinetic Energy:                     3.028     3.028   0.0% |
     Poisson:                               12.912    12.912   0.1% |
     XC 3D grid:                          7823.548  7823.548  41.2% |---------------|
  Orthonormalize:                            1.387     0.044   0.0% |
   calc_s_matrix:                            0.150     0.150   0.0% |
   inverse-cholesky:                         0.085     0.085   0.0% |
   projections:                              0.881     0.881   0.0% |
   rotate_psi_s:                             0.227     0.227   0.0% |
 Hamiltonian:                                2.862     0.157   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.074     0.074   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                2.578     2.578   0.0% |
 Orthonormalize:                             0.009     0.000   0.0% |
  Orthonormalize:                            0.009     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              5.558     0.003   0.0% |
  calc_h_matrix:                             5.532     0.019   0.0% |
   Apply H:                                  5.513     5.501   0.0% |
    HMM T:                                   0.013     0.013   0.0% |
  diagonalize:                               0.013     0.013   0.0% |
  rotate_psi:                                0.011     0.011   0.0% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.516     6.516   0.0% |
-------------------------------------------------------------------
Total:                                             18993.485 100.0%

Memory usage: 1.65 GiB
Date: Sun Oct 22 05:49:28 2023
