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

User:   aes38@compute-40
Date:   Sun Oct 22 13:23:03 2023
Arch:   x86_64
Pid:    4126595
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/SCAN/fifthext
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/pw/fifthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  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}
  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: 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.)

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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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: 1198.92 MiB
  Calculator: 93.41 MiB
    Density: 25.50 MiB
      Arrays: 12.43 MiB
      Localized functions: 13.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.59 MiB
      Arrays: 9.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 58.33 MiB
      Arrays psit_nG: 1.22 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.42 MiB
      PW-descriptor: 56.50 MiB

Total number of cores used: 64
Domain decomposition: 4 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}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*294*294 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1198.92 MiB
  Calculator: 94.47 MiB
    Density: 25.50 MiB
      Arrays: 12.43 MiB
      Localized functions: 13.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.65 MiB
      Arrays: 9.23 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 58.33 MiB
      Arrays psit_nG: 1.22 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.42 MiB
      PW-descriptor: 56.50 MiB

Total number of cores used: 64
Domain decomposition: 4 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 13:26:12   -16.491792  -1.04  -3.66    -2.0000           6
iter:   2 13:27:17   -16.502839  -1.69  -4.50c   -2.0000           5
iter:   3 13:28:22   -16.504233  -2.10  -4.56c   -2.0000           5
iter:   4 13:29:14   -16.505053c -2.70  -4.44c   -2.0000           4
iter:   5 13:30:07   -16.505220c -3.00  -4.91c   -2.0000           4
iter:   6 13:30:59   -16.505298c -3.18  -4.64c   -2.0000           4
iter:   7 13:31:38   -16.505327c -3.16  -3.95    -2.0000           3
iter:   8 13:32:31   -16.505404c -3.74  -5.17c   -2.0000           4
iter:   9 13:33:23   -16.505425c -4.11  -5.25c   -2.0000           4
iter:  10 13:34:02   -16.505436c -4.11  -5.01c   -2.0000           3
iter:  11 13:34:54   -16.505444c -4.15  -4.50c   -2.0000           4
iter:  12 13:35:46   -16.505440c -4.10  -4.65c   -2.0000           4
iter:  13 13:36:39   -16.505451c -4.93  -5.00c   -2.0000           4
iter:  14 13:36:53   -16.505452c -5.17  -5.03c   -2.0000           1
iter:  15 13:37:06   -16.505453c -5.09  -4.44c   -2.0000           1
iter:  16 13:37:32   -16.505453c -5.35  -4.55c   -2.0000           2
iter:  17 13:37:45   -16.505453c -5.62  -5.24c   -2.0000           1
iter:  18 13:37:58   -16.505453c -5.75  -5.36c   -2.0000           1
iter:  19 13:38:11   -16.505453c -5.65  -5.20c   -2.0000           1
iter:  20 13:38:24   -16.505453c -5.58  -5.10c   -2.0000           1
iter:  21 13:38:37   -16.505453c -5.44  -4.89c   -2.0000           1
iter:  22 13:38:50   -16.505453c -5.13  -4.55c   -2.0000           1
iter:  23 13:39:16   -16.505452c -4.61  -4.03c   -2.0000           2
iter:  24 13:39:55   -16.505452c -4.73  -5.18c   -2.0000           3
iter:  25 13:40:48   -16.505449c -4.50  -4.62c   -2.0000           4
iter:  26 13:41:40   -16.505429c -3.68  -4.12c   -2.0000           4
iter:  27 13:42:45   -16.505366c -3.12  -4.99c   -2.0000           5
iter:  28 13:43:50   -16.505172c -2.67  -4.75c   -2.0000           5
iter:  29 13:44:29   -16.505219c -2.82  -4.69c   -2.0000           3
iter:  30 13:45:35   -16.505137c -2.20  -4.24c   -2.0000           5
iter:  31 13:46:40   -16.503200c -1.56  -3.79    -2.0000           5
iter:  32 13:48:24   -16.484063  -0.65  -3.55    -2.0000           8
iter:  33 13:49:55   -16.498539  -0.93  -4.02c   -2.0000           7
iter:  34 13:51:27   -16.501614  -1.54  -4.37c   -2.0000           7
iter:  35 13:53:11   -16.494598  -0.88  -4.42c   -2.0000           8
iter:  36 13:54:29   -16.500564  -1.67  -5.14c   -2.0000           6
iter:  37 13:55:47   -16.502352  -2.58  -4.88c   -2.0000           6
iter:  38 13:57:05   -16.502375c -1.40  -2.86    -2.0000           6
iter:  39 13:58:10   -16.503560c -1.73  -4.59c   -2.0000           5
iter:  40 14:00:33   -16.500338c -1.18  -4.79c   -2.0000          11
iter:  41 14:02:05   -16.504010c -1.90  -4.32c   -2.0000           7
iter:  42 14:03:36   -16.503545c -2.08  -4.21c   -2.0000           7
iter:  43 14:05:34   -16.493030  -1.15  -4.41c   -2.0000           9
iter:  44 14:07:18   -16.501523  -1.44  -4.95c   -2.0000           8
iter:  45 14:08:36   -16.502848  -1.87  -4.27c   -2.0000           6
iter:  46 14:09:41   -16.504389c -2.98  -3.07    -2.0000           5
iter:  47 14:11:00   -16.504781c -3.04  -4.00c   -2.0000           6
iter:  48 14:12:31   -16.501081c -1.61  -3.80    -2.0000           7
iter:  49 14:14:02   -16.468372  -0.63  -3.97    -2.0000           7
iter:  50 14:15:46   -16.492306  -1.05  -4.48c   -2.0000           8
iter:  51 14:17:18   -16.491706  -0.97  -4.74c   -2.0000           7
iter:  52 14:18:50   -16.488002c -1.20  -4.29c   -2.0000           7
iter:  53 14:20:34   -16.466257  -0.90  -4.87c   -2.0000           8
iter:  54 14:22:18   -16.470215  -0.74  -3.78    -2.0000           8
iter:  55 14:24:03   -16.474532  -0.89  -4.51c   -2.0000           8
iter:  56 14:25:47   -16.481795  -0.83  -5.29c   -2.0000           8
iter:  57 14:27:32   -16.494483  -1.45  -3.48    -2.0000           8
iter:  58 14:29:04   -16.499246  -1.41  -3.80    -2.0000           7
iter:  59 14:30:35   -16.501862  -1.77  -4.27c   -2.0000           7
iter:  60 14:32:06   -16.503113c -1.93  -3.99    -2.0000           7
iter:  61 14:33:37   -16.490909  -0.92  -4.38c   -2.0000           7
iter:  62 14:35:08   -16.498776  -1.47  -4.34c   -2.0000           7
iter:  63 14:36:40   -16.496501  -1.46  -4.67c   -2.0000           7
iter:  64 14:38:38   -16.485496  -1.29  -3.64    -2.0000           9
iter:  65 14:40:10   -16.490108  -0.92  -4.30c   -2.0000           7
iter:  66 14:41:28   -16.500399  -1.99  -3.88    -2.0000           6
iter:  67 14:43:00   -16.501913  -2.56  -4.72c   -2.0000           7
iter:  68 14:44:43   -16.503133c -2.15  -4.85c   -2.0000           8
iter:  69 14:46:15   -16.503372c -2.10  -4.79c   -2.0000           7
iter:  70 14:47:46   -16.502293c -2.06  -4.81c   -2.0000           7
iter:  71 14:49:17   -16.493834  -1.49  -3.98    -2.0000           7
iter:  72 14:50:49   -16.490236  -1.41  -2.99    -2.0000           7
iter:  73 14:52:20   -16.468480  -0.93  -3.52    -2.0000           7
iter:  74 14:53:51   -16.472608  -0.63  -4.62c   -2.0000           7
iter:  75 14:55:09   -16.489276  -1.54  -3.95    -2.0000           6
iter:  76 14:56:40   -16.493178  -2.03  -4.56c   -2.0000           7
iter:  77 14:58:12   -16.496920  -2.09  -3.72    -2.0000           7
iter:  78 14:59:43   -16.498905c -1.65  -4.35c   -2.0000           7
iter:  79 15:01:14   -16.490995  -1.34  -4.36c   -2.0000           7
iter:  80 15:02:46   -16.475084  -1.22  -2.93    -2.0000           7
iter:  81 15:04:18   -16.463211  -1.23  -2.99    -2.0000           7
iter:  82 15:06:02   -16.439356  -0.82  -3.41    -2.0000           8
iter:  83 15:07:46   -16.444920  -0.70  -4.13c   -2.0000           8
iter:  84 15:09:30   -16.458471  -0.74  -4.50c   -2.0000           8
iter:  85 15:11:28   -16.450541  -0.77  -4.53c   -2.0000           9
iter:  86 15:14:05   -16.434946  -0.79  -3.52    -2.0000          12
iter:  87 15:15:49   -16.294984  -0.22  -4.17c   -2.0000           8
iter:  88 15:17:59   -16.175140  +0.03  -4.89c   -2.0000          10
iter:  89 15:20:23   -16.005425  +0.39  -5.30c   -2.0000          11
iter:  90 15:22:35   -16.230408  -0.22  -4.69c   -2.0000          10
iter:  91 15:24:58   -16.308057  -0.61  -5.24c   -2.0000          11
iter:  92 15:27:09   -16.364941  -0.07  -4.77c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 15:30:52   -16.034550  -0.45  -4.21c   -2.0000           9
iter:  94 15:33:17   -16.217288  -0.70  -4.42c   -2.0000          11
iter:  95 15:35:55   -16.248219  -0.15  -4.30c   -2.0000          12
iter:  96 15:38:31   -16.379633  -0.80  -4.43c   -2.0000          12
iter:  97 15:40:55   -16.411358  -1.06  -4.20c   -2.0000          11
iter:  98 15:43:31   -16.481854  -1.36  -4.04c   -2.0000          12
iter:  99 15:45:42   -16.487085  -1.09  -3.63    -2.0000          10
iter: 100 15:47:14   -16.501021  -2.04  -4.30c   -2.0000           7
iter: 101 15:49:24   -16.502825  -2.59  -4.07c   -2.0000          10
iter: 102 15:51:22   -16.503689c -2.85  -4.88c   -2.0000           9
iter: 103 15:52:54   -16.504266c -2.83  -3.62    -2.0000           7
iter: 104 15:54:51   -16.504607c -3.40  -4.51c   -2.0000           9
iter: 105 15:57:14   -16.504792c -3.04  -5.25c   -2.0000          11
iter: 106 15:59:25   -16.504913c -2.77  -4.60c   -2.0000          10
iter: 107 16:01:48   -16.504299c -2.26  -5.29c   -2.0000          11
iter: 108 16:03:45   -16.504974c -2.86  -4.36c   -2.0000           9
iter: 109 16:05:56   -16.505371c -3.60  -5.13c   -2.0000          10
iter: 110 16:08:06   -16.505404c -3.62  -4.98c   -2.0000          10
iter: 111 16:08:58   -16.505443c -4.65  -3.52    -2.0000           4
iter: 112 16:09:11   -16.505446c -4.95  -4.34c   -2.0000           1
iter: 113 16:09:51   -16.505449c -4.77  -4.99c   -2.0000           3
iter: 114 16:10:30   -16.505451c -4.59  -4.79c   -2.0000           3
iter: 115 16:11:09   -16.505447c -4.37  -5.00c   -2.0000           3
iter: 116 16:11:22   -16.505453c -5.52  -4.54c   -2.0000           1
iter: 117 16:11:35   -16.505453c -5.65  -4.68c   -2.0000           1
iter: 118 16:11:48   -16.505453c -5.94  -5.11c   -2.0000           1
iter: 119 16:12:01   -16.505453c -5.42  -4.56c   -2.0000           1
iter: 120 16:12:14   -16.505454c -5.58  -4.79c   -2.0000           1
iter: 121 16:12:27   -16.505453c -5.46  -4.81c   -2.0000           1
iter: 122 16:12:41   -16.505454c -5.75  -5.20c   -2.0000           1
iter: 123 16:12:54   -16.505454c -5.86  -5.22c   -2.0000           1
iter: 124 16:13:07   -16.505454c -5.73  -5.21c   -2.0000           1
iter: 125 16:13:20   -16.505454c -5.52  -5.04c   -2.0000           1
iter: 126 16:15:05   -16.505453c -4.90  -4.90c   -2.0000           8
iter: 127 16:15:18   -16.505453c -5.35  -4.82c   -2.0000           1
iter: 128 16:16:10   -16.505452c -4.51  -4.17c   -2.0000           4
iter: 129 16:16:23   -16.505454c -5.34  -4.40c   -2.0000           1
iter: 130 16:17:41   -16.505447c -3.95  -4.99c   -2.0000           6
iter: 131 16:19:26   -16.505454c -5.74  -4.27c   -2.0000           8
iter: 132 16:19:39   -16.505454c -5.52  -4.73c   -2.0000           1
iter: 133 16:19:52   -16.505454c -5.53  -4.70c   -2.0000           1
iter: 134 16:20:58   -16.505453c -5.20  -5.09c   -2.0000           5
iter: 135 16:21:11   -16.505454c -5.66  -4.40c   -2.0000           1
iter: 136 16:22:55   -16.505421c -3.57  -3.66    -2.0000           8
iter: 137 16:24:52   -16.505453c -5.51  -4.64c   -2.0000           9
iter: 138 16:26:37   -16.505453c -5.44  -4.13c   -2.0000           8
iter: 139 16:26:50   -16.505454c -5.87  -5.19c   -2.0000           1
iter: 140 16:27:03   -16.505454c -6.26c -5.45c   -2.0000           1

Occupied states converged after 275 e/g evaluations
Unoccupied states are not converged.

Converged after 140 iterations.

Dipole moment: (0.000007, -0.000819, -0.595843) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.604990)
   1 C  ( 0.000000,  0.000000,  0.025294)
   2 H  ( 0.000000,  0.000000, -0.064777)
   3 H  ( 0.000000,  0.000000, -0.064780)

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

Kinetic:        +13.877157
Potential:      -15.945662
External:        +0.000000
XC:             -14.560125
Entropy (-ST):   +0.000000
Local:           +0.123177
SIC:             +0.000000
--------------------------
Free energy:    -16.505454
Extrapolated:   -16.505454

Spin contamination: 0.062340 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.47685    1.00000    -33.93368    1.00000
    1    -20.14247    1.00000    -20.78602    1.00000
    2    -16.14145    1.00000    -17.75861    1.00000
    3    -15.85864    1.00000    -16.56451    1.00000
    4    -14.65874    1.00000    -15.19938    1.00000
    5     -9.25827    0.00000    -12.70058    1.00000
    6     -6.02125    0.00000     -6.23115    0.00000
    7     -0.84887    0.00000     -1.71430    0.00000
    8     -0.27276    0.00000     -1.57992    1.00000
    9     -0.09706    0.00000     -0.71854    0.00000
   10      0.06232    0.00000      0.01769    0.00000
   11      0.12686    0.00000      0.04377    0.00000
   12      0.28695    0.00000      0.25577    0.00000
   13      0.31619    0.00000      0.28498    0.00000
   14      0.41635    0.00000      0.32753    0.00000
   15      0.43449    0.00000      0.38000    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.301     2.301   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.503     0.127   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.044     0.044   0.0% |
 Communicate:                                0.177     0.177   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 7.151     7.151   0.1% |
PWDescriptor:                                0.452     0.452   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               11032.820     0.153   0.0% |
 Apply H:                                    1.735     1.735   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.803     0.000   0.0% |
  Atomic density matrices:                   0.011     0.011   0.0% |
  Mix:                                       2.445     2.445   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.346     0.346   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               11017.895     1.528   0.0% |
  Get Search Direction:                      4.476     4.476   0.0% |
  Inner loop:                            11011.125     5.503   0.0% |
   Energy and gradients:                  1479.422     0.354   0.0% |
    Unitary gradients:                       1.415     1.415   0.0% |
    e/g grid calculations:                1477.653     3.415   0.0% |
     Apply H:                             1474.238  1473.752  13.3% |----|
      HMM T:                                 0.486     0.486   0.0% |
   Unitary matrix:                           0.247     0.247   0.0% |
   Update Kohn-Sham energy:               9525.953     1.503   0.0% |
    Density:                              2398.860     0.018   0.0% |
     Atomic density matrices:                8.168     8.168   0.1% |
     Mix:                                 2096.080  2096.080  19.0% |-------|
     Multipole moments:                      0.208     0.208   0.0% |
     Pseudo density:                       294.387   294.373   2.7% ||
      Symmetrize density:                    0.013     0.013   0.0% |
    Hamiltonian:                          7125.590   107.729   1.0% |
     Atomic:                                 0.158     0.155   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:         37.861    37.861   0.3% |
     Communicate:                           52.013    52.013   0.5% |
     New Kinetic Energy:                     0.578     0.578   0.0% |
     Poisson:                                2.686     2.686   0.0% |
     XC 3D grid:                          6924.565  6924.565  62.6% |------------------------|
  Orthonormalize:                            0.767     0.030   0.0% |
   calc_s_matrix:                            0.093     0.093   0.0% |
   inverse-cholesky:                         0.075     0.075   0.0% |
   projections:                              0.483     0.483   0.0% |
   rotate_psi_s:                             0.087     0.087   0.0% |
 Hamiltonian:                                8.454     0.128   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.045     0.045   0.0% |
  Communicate:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                8.217     8.217   0.1% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.001   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.771     0.000   0.0% |
  calc_h_matrix:                             1.767     0.001   0.0% |
   Apply H:                                  1.766     1.766   0.0% |
    HMM T:                                   0.001     0.001   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.001     0.001   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.688    10.688   0.1% |
-------------------------------------------------------------------
Total:                                             11053.764 100.0%

Memory usage: 1.90 GiB
Date: Sun Oct 22 16:27:17 2023
