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

User:   aes38@compute-14
Date:   Sun Oct 22 00:28:00 2023
Arch:   x86_64
Pid:    1709257
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pw/fourthext
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: 1195.58 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: 1195.58 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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   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 00:31:38   -14.167790  +0.17  -4.92c   -2.0000          13
iter:   2 00:33:17   -14.603658  -0.51  -5.26c   -2.0000          16
iter:   3 00:34:56   -14.759855  -1.16  -5.54c   -2.0000          16
iter:   4 00:45:25   -14.798228  -1.29  -1.89    -2.0000         101
iter:   5 00:55:55   -14.749177  -1.16  -2.71    -2.0000         101
iter:   6 00:58:19   -14.813397  -1.65  -2.68    -2.0000          15
iter:   7 01:08:48   -14.831970  -1.70  -2.96    -2.0000         101
iter:   8 01:29:47   -14.818064  -1.80  -1.93    -2.0000         101
iter:   9 01:40:17   -14.828706  -1.61  -2.04    -2.0000         101
iter:  10 02:01:19   -14.868516  -1.15  -1.96    -2.0000         101
iter:  11 02:03:17   -14.434186  +0.08  -5.03c   -2.0000          19
iter:  12 02:04:01   -14.710760  -0.55  -3.97    -2.0000           7
iter:  13 02:14:32   -14.796344  -0.95  -1.75    -2.0000         101
iter:  14 02:25:03   -14.813535  -1.32  -2.28    -2.0000         101
iter:  15 02:42:53   -15.006393  -0.58  -1.92    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter:  16 02:44:52   -14.825573  -1.69  -2.93    -2.0000          10
iter:  17 02:45:49   -14.827066  -1.96  -3.06    -2.0000           9
iter:  18 02:46:33   -14.828202c -2.52  -2.81    -2.0000           7
iter:  19 02:48:31   -14.827903c -1.98  -2.70    -2.0000          19
iter:  20 02:49:02   -14.828613c -2.19  -3.26    -2.0000           5
iter:  21 02:50:48   -14.826161c -1.59  -3.95    -2.0000          17
iter:  22 02:51:26   -14.828528c -1.85  -3.72    -2.0000           6
iter:  23 02:52:22   -14.826056c -1.67  -4.14c   -2.0000           9
iter:  24 02:53:00   -14.829413c -2.09  -3.50    -2.0000           6
iter:  25 03:01:33   -14.824173c -1.48  -2.20    -2.0000          82
iter:  26 03:02:10   -14.829498c -1.92  -3.21    -2.0000           6
iter:  27 03:03:00   -14.824806c -1.62  -3.46    -2.0000           8
iter:  28 03:03:38   -14.829462c -2.04  -3.42    -2.0000           6
iter:  29 03:11:58   -14.823420  -1.50  -2.64    -2.0000          80
iter:  30 03:12:42   -14.829882  -1.99  -3.63    -2.0000           7
iter:  31 03:23:13   -14.828441  -1.36  -1.88    -2.0000         101
iter:  32 03:23:57   -14.829633c -2.12  -3.41    -2.0000           7
iter:  33 03:24:59   -14.826116c -1.66  -4.47c   -2.0000          10
iter:  34 03:25:43   -14.830609c -2.19  -3.27    -2.0000           7
iter:  35 03:36:15   -14.832488  -2.82  -1.76    -2.0000         101
iter:  36 03:38:39   -14.829299c -1.72  -3.63    -2.0000          11
iter:  37 03:40:13   -14.830366c -2.48  -4.98c   -2.0000          15
iter:  38 03:40:50   -14.830762c -2.93  -2.82    -2.0000           6
iter:  39 03:41:59   -14.830520c -1.92  -3.18    -2.0000          11
iter:  40 03:42:55   -14.831102c -3.27  -3.02    -2.0000           9
iter:  41 03:43:14   -14.831195c -3.27  -4.72c   -2.0000           3
iter:  42 03:53:46   -14.825302c -1.62  -1.81    -2.0000         101
iter:  43 03:54:55   -14.830592c -1.88  -3.93    -2.0000          11
iter:  44 03:56:16   -14.825501c -1.75  -4.56c   -2.0000          13
iter:  45 03:57:12   -14.830376c -2.10  -3.77    -2.0000           9
iter:  46 04:02:00   -14.821931  -1.32  -4.27c   -2.0000          46
iter:  47 04:03:34   -14.831211  -2.08  -3.81    -2.0000          15
iter:  48 04:05:01   -14.828453  -1.79  -4.75c   -2.0000          14
iter:  49 04:06:29   -14.831339c -2.35  -3.26    -2.0000          14
iter:  50 04:08:21   -14.829512c -1.72  -3.81    -2.0000          18
iter:  51 04:10:07   -14.831831c -2.45  -3.55    -2.0000          17
iter:  52 04:11:22   -14.831258c -2.28  -3.92    -2.0000          12
iter:  53 04:12:44   -14.831844c -2.80  -2.80    -2.0000          13
iter:  54 04:14:05   -14.831345c -1.98  -2.94    -2.0000          13
iter:  55 04:14:55   -14.832005c -2.85  -3.44    -2.0000           8
iter:  56 04:16:10   -14.831981c -2.99  -3.31    -2.0000          12
iter:  57 04:16:54   -14.832052c -3.33  -3.46    -2.0000           7
iter:  58 04:18:02   -14.831669c -2.01  -2.91    -2.0000          11
iter:  59 04:18:59   -14.831945c -2.13  -3.60    -2.0000           9
iter:  60 04:20:20   -14.831609c -2.23  -4.37c   -2.0000          13
iter:  61 04:21:16   -14.832274c -2.51  -3.25    -2.0000           9
iter:  62 04:22:38   -14.831075c -1.71  -4.20c   -2.0000          13
iter:  63 04:23:34   -14.830366c -1.59  -3.93    -2.0000           9
iter:  64 04:34:03   -14.821276  -1.25  -2.31    -2.0000         101
iter:  65 04:35:37   -14.823185  -1.63  -3.30    -2.0000           9
iter:  66 04:36:14   -14.827069c -2.05  -3.23    -2.0000           6
iter:  67 04:37:10   -14.823647c -1.44  -3.17    -2.0000           9
iter:  68 04:38:06   -14.829426c -2.50  -2.81    -2.0000           9
iter:  69 04:39:02   -14.828878c -2.14  -2.96    -2.0000           9
iter:  70 04:39:33   -14.829522c -2.25  -4.26c   -2.0000           5
iter:  71 04:50:01   -14.831222c -2.98  -1.76    -2.0000         101
iter:  72 05:00:29   -14.837635  -1.85  -1.82    -2.0000         101
iter:  73 05:11:47   -14.831700  -3.04  -3.31    -2.0000           8
iter:  74 05:22:14   -14.809730  -2.01  -2.10    -2.0000         101
iter:  75 05:43:11   -14.829625  -2.18  -1.75    -2.0000         101
iter:  76 05:44:00   -14.828951  -1.79  -4.01c   -2.0000           8
iter:  77 05:44:31   -14.827054c -1.63  -3.77    -2.0000           5
iter:  78 05:54:59   -14.826935c -2.55  -1.87    -2.0000         101
iter:  79 06:05:27   -14.848324  -2.15  -1.78    -2.0000         101
iter:  80 06:26:23   -14.840362  -2.24  -1.77    -2.0000         101
iter:  81 06:36:51   -14.841511  -2.31  -1.76    -2.0000         101
iter:  82 06:57:48   -14.830474  -2.86  -1.96    -2.0000         101
iter:  83 07:01:44   -14.819297  -1.34  -5.25c   -2.0000          38
iter:  84 07:03:11   -14.823005  -1.45  -4.84c   -2.0000          14
iter:  85 07:11:28   -14.885790  +0.27  -1.75    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  86 07:13:20   -14.828830  -1.63  -2.99    -2.0000          10
iter:  87 07:14:28   -14.830733  -2.14  -3.69    -2.0000          11
iter:  88 07:15:12   -14.831446c -2.61  -3.48    -2.0000           7
iter:  89 07:18:12   -14.830464c -1.78  -2.96    -2.0000          29
iter:  90 07:18:50   -14.831376c -1.99  -3.57    -2.0000           6
iter:  91 07:29:17   -14.833699c -2.55  -1.76    -2.0000         101
iter:  92 07:39:46   -14.837940  -1.74  -1.87    -2.0000         101
iter:  93 07:41:13   -14.787020  -0.94  -5.32c   -2.0000          14
iter:  94 07:51:41   -14.821763  -1.23  -1.76    -2.0000         101
iter:  95 08:02:02   -14.800695  -1.14  -3.18    -2.0000         100
iter:  96 08:10:19   -14.611590  +1.04  -2.31    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 08:11:53   -14.774860  -0.77  -4.19c   -2.0000           8
iter:  98 08:12:55   -14.813884  -1.08  -3.90    -2.0000          10
iter:  99 08:13:32   -14.830782  -2.21  -3.43    -2.0000           6
iter: 100 08:14:16   -14.832519  -2.21  -3.92    -2.0000           7
iter: 101 08:14:59   -14.833399c -2.17  -3.99    -2.0000           7
iter: 102 08:15:37   -14.835020c -2.49  -3.30    -2.0000           6
iter: 103 08:16:20   -14.836072c -2.57  -3.79    -2.0000           7
iter: 104 08:17:04   -14.837583c -2.51  -3.73    -2.0000           7
iter: 105 08:18:31   -14.833975c -1.26  -4.64c   -2.0000          14
iter: 106 08:19:21   -14.843256  -1.51  -3.88    -2.0000           8
iter: 107 08:20:11   -14.852606  -1.30  -3.81    -2.0000           8
iter: 108 08:21:13   -14.857610  -0.51  -5.01c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 08:32:55   -12.915544  -1.36  -2.27    -2.0000          12
iter: 110 08:33:57   -12.991340  -1.36  -2.94    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 08:35:56   -13.100540  -1.73  -3.15    -2.0000          11
iter: 112 08:46:24   -13.180398  -1.69  -3.02    -2.0000         101
iter: 113 08:57:41   -13.283868  -1.81  -4.28c   -2.0000           8
iter: 114 08:58:44   -13.371859  -1.37  -1.87    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 115 09:00:05   -14.455910  -1.13  -4.43c   -2.0000           7
iter: 116 09:01:07   -14.660406  -1.29  -4.00c   -2.0000          10
iter: 117 09:02:22   -14.765723  -1.07  -4.65c   -2.0000          12
iter: 118 09:04:07   -14.606504  +0.03  -3.94    -2.0000          17
iter: 119 09:06:24   -14.818415  -1.77  -4.51c   -2.0000          22
iter: 120 09:07:57   -14.821839  -1.98  -3.99    -2.0000          15
iter: 121 09:09:12   -14.829144  -1.92  -4.16c   -2.0000          12
iter: 122 09:12:49   -14.835321  -1.04  -3.78    -2.0000          35
iter: 123 09:14:04   -14.842198  -1.03  -3.82    -2.0000          12
iter: 124 09:15:06   -14.869520  -0.27  -1.73    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 09:16:52   -14.752262  -1.19  -3.69    -2.0000           8
iter: 126 09:27:20   -14.775558  -0.82  -1.94    -2.0000         101
iter: 127 09:38:14   -14.810418  -1.55  -1.80    -2.0000         101
iter: 128 09:40:49   -14.804689  -1.22  -3.70    -2.0000          25
iter: 129 09:41:45   -14.810600c -1.31  -4.61c   -2.0000           9
iter: 130 09:42:47   -14.820246  -1.62  -3.86    -2.0000          10
iter: 131 09:53:15   -14.829069  -1.91  -1.76    -2.0000         101
iter: 132 10:06:44   -14.804057  -1.03  -4.42c   -2.0000          29
iter: 133 10:09:06   -14.813319  -1.21  -4.70c   -2.0000          23
iter: 134 10:19:34   -14.894976  -0.85  -1.85    -2.0000         101
iter: 135 10:30:01   -14.834466  -1.08  -2.56    -2.0000         101
iter: 136 10:32:48   -14.850637  -1.39  -3.00    -2.0000          27
iter: 137 10:36:08   -14.826542  -0.84  -3.97    -2.0000          32
iter: 138 10:38:49   -14.883212  -1.45  -3.29    -2.0000          26
iter: 139 10:41:24   -14.902277  -1.97  -4.60c   -2.0000          25
iter: 140 10:43:54   -14.905977  -2.16  -5.26c   -2.0000          24
iter: 141 10:46:10   -14.908376  -2.77  -3.85    -2.0000          22
iter: 142 10:48:33   -14.910109c -3.04  -4.21c   -2.0000          23
iter: 143 10:50:56   -14.910254c -2.45  -4.30c   -2.0000          23
iter: 144 10:52:36   -14.910970c -3.87  -4.45c   -2.0000          16
iter: 145 10:53:51   -14.911013c -4.32  -3.92    -2.0000          12
iter: 146 10:55:55   -14.911066c -4.63  -4.59c   -2.0000          20
iter: 147 10:57:40   -14.911075c -4.04  -4.24c   -2.0000          17
iter: 148 10:58:12   -14.911093c -5.17  -4.65c   -2.0000           5
iter: 149 10:58:18   -14.911095c -5.75  -4.59c   -2.0000           1
iter: 150 10:58:49   -14.911097c -6.04  -5.17c   -2.0000           5
iter: 151 10:58:55   -14.911097c -5.81  -4.33c   -2.0000           1
iter: 152 10:59:02   -14.911097c -6.16  -4.71c   -2.0000           1
iter: 153 10:59:08   -14.911098c -6.87  -5.32c   -2.0000           1
iter: 154 10:59:14   -14.911098c -7.28  -4.94c   -2.0000           1
iter: 155 10:59:20   -14.911098c -7.21  -4.87c   -2.0000           1
iter: 156 10:59:27   -14.911098c -6.33  -4.61c   -2.0000           1
iter: 157 10:59:33   -14.911098c -7.16  -4.65c   -2.0000           1
iter: 158 11:01:00   -14.911098c -6.76  -4.57c   -2.0000          14
iter: 159 11:01:06   -14.911098c -6.80  -4.92c   -2.0000           1
iter: 160 11:01:13   -14.911098c -6.92  -4.72c   -2.0000           1
iter: 161 11:01:19   -14.911098c -7.56c -5.03c   -2.0000           1

Occupied states converged after 657 e/g evaluations
Unoccupied states are not converged.

Converged after 161 iterations.

Dipole moment: (-0.000000, 0.005518, -0.516932) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.547813)
   1 C  ( 0.000000,  0.000000,  0.004651)
   2 H  ( 0.000000,  0.000000, -0.066360)
   3 H  ( 0.000000,  0.000000, -0.066331)

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

Kinetic:        +16.081061
Potential:      -18.320499
External:        +0.000000
XC:             -12.840343
Entropy (-ST):   +0.000000
Local:           +0.168684
SIC:             +0.000000
--------------------------
Free energy:    -14.911098
Extrapolated:   -14.911098

Spin contamination: 0.033894 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.19852    1.00000    -32.19853    1.00000
    1    -19.33682    1.00000    -19.91985    1.00000
    2    -15.80944    1.00000    -16.98980    1.00000
    3    -15.28041    1.00000    -15.87143    1.00000
    4    -14.21511    1.00000    -14.69621    1.00000
    5     -9.79549    0.00000    -12.00975    1.00000
    6     -6.24157    0.00000     -6.48066    0.00000
    7     -0.87812    0.00000     -2.03088    0.00000
    8      0.00161    0.00000     -1.58590    1.00000
    9      0.08415    0.00000     -1.07910    0.00000
   10      0.24098    0.00000     -0.14762    0.00000
   11      0.28413    0.00000     -0.12266    0.00000
   12      0.28947    0.00000      0.08894    0.00000
   13      0.31411    0.00000      0.15936    0.00000
   14      0.39005    0.00000      0.16786    0.00000
   15      0.39139    0.00000      0.26331    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.794     2.794   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.807     0.166   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.073     0.073   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 2.516     2.516   0.0% |
PWDescriptor:                                0.552     0.552   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               37992.788     0.566   0.0% |
 Apply H:                                    0.549     0.547   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.783     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.326     2.326   0.0% |
  Multipole moments:                         0.002     0.002   0.0% |
  Pseudo density:                            0.454     0.454   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               37974.885     3.145   0.0% |
  Get Search Direction:                      7.246     7.246   0.0% |
  Inner loop:                            37963.306    65.236   0.2% |
   Energy and gradients:                  3464.328     3.546   0.0% |
    Unitary gradients:                      11.836    11.836   0.0% |
    e/g grid calculations:                3448.947    38.539   0.1% |
     Apply H:                             3410.407  3402.091   9.0% |---|
      HMM T:                                 8.316     8.316   0.0% |
   Unitary matrix:                           2.048     2.048   0.0% |
   Update Kohn-Sham energy:              34431.693    19.887   0.1% |
    Density:                             17015.117     0.157   0.0% |
     Atomic density matrices:                4.343     4.343   0.0% |
     Mix:                                14294.146 14294.146  37.6% |--------------|
     Multipole moments:                      7.313     7.313   0.0% |
     Pseudo density:                      2709.158  2709.041   7.1% |--|
      Symmetrize density:                    0.117     0.117   0.0% |
    Hamiltonian:                         17396.689   963.216   2.5% ||
     Atomic:                                 1.354     1.329   0.0% |
      XC Correction:                         0.025     0.025   0.0% |
     Calculate atomic Hamiltonians:        444.970   444.970   1.2% |
     Communicate:                          290.409   290.409   0.8% |
     New Kinetic Energy:                     6.052     6.052   0.0% |
     Poisson:                               27.501    27.501   0.1% |
     XC 3D grid:                         15663.187 15663.187  41.2% |---------------|
  Orthonormalize:                            1.188     0.037   0.0% |
   calc_s_matrix:                            0.131     0.131   0.0% |
   inverse-cholesky:                         0.072     0.072   0.0% |
   projections:                              0.757     0.757   0.0% |
   rotate_psi_s:                             0.190     0.190   0.0% |
 Hamiltonian:                                2.848     0.161   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.073     0.073   0.0% |
  Communicate:                               0.048     0.048   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.560     2.560   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:                         0.002     0.002   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                             11.144     0.005   0.0% |
  calc_h_matrix:                            11.091     0.038   0.0% |
   Apply H:                                 11.052    11.025   0.0% |
    HMM T:                                   0.027     0.027   0.0% |
  diagonalize:                               0.027     0.027   0.0% |
  rotate_psi:                                0.021     0.021   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.766     6.766   0.0% |
-------------------------------------------------------------------
Total:                                             38005.708 100.0%

Memory usage: 1.70 GiB
Date: Sun Oct 22 11:01:26 2023
