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

User:   aes38@compute-82
Date:   Sun Oct 22 13:23:03 2023
Arch:   x86_64
Pid:    915591
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/SCAN/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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/pw/sixthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: 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 

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: 1199.29 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: 1199.29 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 13:27:21   -15.692433  -1.06  -4.16c   -2.0000           8
iter:   2 13:29:07   -15.703930  -1.72  -4.55c   -2.0000           8
iter:   3 13:30:39   -15.705355  -2.01  -4.17c   -2.0000           7
iter:   4 13:32:25   -15.706173c -2.44  -4.83c   -2.0000           8
iter:   5 13:33:57   -15.706426c -2.69  -4.71c   -2.0000           7
iter:   6 13:35:03   -15.706551c -2.78  -4.55c   -2.0000           5
iter:   7 13:36:36   -15.706749c -3.06  -4.79c   -2.0000           7
iter:   8 13:38:22   -15.706814c -3.69  -4.28c   -2.0000           8
iter:   9 13:39:28   -15.706821c -3.65  -4.41c   -2.0000           5
iter:  10 13:40:47   -15.706829c -3.38  -4.42c   -2.0000           6
iter:  11 13:41:53   -15.706842c -4.30  -4.11c   -2.0000           5
iter:  12 13:42:46   -15.706842c -4.00  -4.25c   -2.0000           4
iter:  13 13:43:52   -15.706845c -4.49  -4.52c   -2.0000           5
iter:  14 13:44:59   -15.706840c -3.76  -3.90    -2.0000           5
iter:  15 13:46:05   -15.706847c -4.49  -4.25c   -2.0000           5
iter:  16 13:46:58   -15.706848c -4.62  -5.01c   -2.0000           4
iter:  17 13:48:04   -15.706848c -4.64  -4.34c   -2.0000           5
iter:  18 13:48:18   -15.706848c -4.67  -4.92c   -2.0000           1
iter:  19 13:48:31   -15.706847c -4.89  -4.93c   -2.0000           1
iter:  20 13:48:44   -15.706847c -4.81  -4.96c   -2.0000           1
iter:  21 13:48:58   -15.706847c -4.71  -4.73c   -2.0000           1
iter:  22 13:50:17   -15.706846c -4.00  -4.55c   -2.0000           6
iter:  23 13:50:30   -15.706848c -4.58  -4.48c   -2.0000           1
iter:  24 13:51:51   -15.706744c -2.79  -4.10c   -2.0000           6
iter:  25 13:53:10   -15.706847c -4.30  -3.51    -2.0000           6
iter:  26 13:53:23   -15.706848c -3.96  -4.42c   -2.0000           1
iter:  27 13:54:56   -15.706836c -3.15  -4.93c   -2.0000           7
iter:  28 13:56:15   -15.706848c -4.30  -2.74    -2.0000           6
iter:  29 13:56:28   -15.706846c -4.37  -4.46c   -2.0000           1
iter:  30 13:58:00   -15.706805c -2.70  -4.87c   -2.0000           7
iter:  31 13:59:33   -15.706848c -4.59  -4.57c   -2.0000           7
iter:  32 14:00:52   -15.706844c -4.10  -4.50c   -2.0000           6
iter:  33 14:01:05   -15.706848c -4.85  -5.12c   -2.0000           1
iter:  34 14:01:19   -15.706848c -5.36  -5.40c   -2.0000           1
iter:  35 14:01:32   -15.706847c -4.51  -4.87c   -2.0000           1
iter:  36 14:02:51   -15.706847c -4.13  -4.73c   -2.0000           6
iter:  37 14:03:05   -15.706848c -4.82  -4.78c   -2.0000           1
iter:  38 14:04:37   -15.706724c -2.42  -4.52c   -2.0000           7
iter:  39 14:06:10   -15.706849c -4.27  -4.38c   -2.0000           7
iter:  40 14:06:23   -15.706845c -3.89  -4.68c   -2.0000           1
iter:  41 14:07:29   -15.706839c -3.21  -4.13c   -2.0000           5
iter:  42 14:08:49   -15.706847c -4.56  -4.36c   -2.0000           6
iter:  43 14:09:02   -15.706847c -4.64  -4.75c   -2.0000           1
iter:  44 14:10:22   -15.706837c -3.48  -3.87    -2.0000           6
iter:  45 14:11:41   -15.706847c -4.66  -4.38c   -2.0000           6
iter:  46 14:11:54   -15.706847c -4.69  -4.71c   -2.0000           1
iter:  47 14:13:14   -15.706828c -3.02  -3.94    -2.0000           6
iter:  48 14:14:33   -15.706848c -4.82  -4.56c   -2.0000           6
iter:  49 14:14:47   -15.706847c -4.56  -4.63c   -2.0000           1
iter:  50 14:16:19   -15.706822c -3.17  -4.30c   -2.0000           7
iter:  51 14:17:51   -15.706847c -4.62  -4.30c   -2.0000           7
iter:  52 14:19:11   -15.706846c -4.22  -4.30c   -2.0000           6
iter:  53 14:19:24   -15.706849c -4.82  -5.18c   -2.0000           1
iter:  54 14:19:37   -15.706848c -5.55  -5.45c   -2.0000           1
iter:  55 14:19:51   -15.706847c -4.67  -5.01c   -2.0000           1
iter:  56 14:21:11   -15.706846c -4.30  -3.80    -2.0000           6
iter:  57 14:21:25   -15.706847c -4.89  -5.04c   -2.0000           1
iter:  58 14:22:57   -15.706818c -2.75  -4.33c   -2.0000           7
iter:  59 14:24:29   -15.706849c -4.50  -4.18c   -2.0000           7
iter:  60 14:24:42   -15.706847c -4.46  -4.81c   -2.0000           1
iter:  61 14:25:50   -15.706843c -3.68  -4.36c   -2.0000           5
iter:  62 14:27:09   -15.706847c -4.90  -4.38c   -2.0000           6
iter:  63 14:27:22   -15.706847c -4.99  -4.81c   -2.0000           1
iter:  64 14:28:42   -15.706840c -3.54  -4.16c   -2.0000           6
iter:  65 14:30:02   -15.706847c -4.86  -4.47c   -2.0000           6
iter:  66 14:31:21   -15.706847c -4.67  -3.64    -2.0000           6
iter:  67 14:31:34   -15.706848c -5.30  -5.14c   -2.0000           1
iter:  68 14:32:54   -15.706848c -5.23  -4.72c   -2.0000           6
iter:  69 14:33:07   -15.706848c -5.60  -5.43c   -2.0000           1
iter:  70 14:34:25   -15.706848c -4.91  -4.73c   -2.0000           6
iter:  71 14:34:39   -15.706848c -5.69  -5.01c   -2.0000           1
iter:  72 14:36:12   -15.706845c -4.07  -4.93c   -2.0000           7
iter:  73 14:37:32   -15.706848c -5.00  -4.42c   -2.0000           6
iter:  74 14:37:45   -15.706848c -4.61  -4.88c   -2.0000           1
iter:  75 14:39:05   -15.706847c -4.31  -3.95    -2.0000           6
iter:  76 14:40:11   -15.706848c -5.27  -4.38c   -2.0000           5
iter:  77 14:40:25   -15.706848c -4.78  -4.92c   -2.0000           1
iter:  78 14:41:57   -15.706848c -4.82  -4.05c   -2.0000           7
iter:  79 14:42:11   -15.706848c -5.13  -4.88c   -2.0000           1
iter:  80 14:43:44   -15.706821c -3.10  -4.11c   -2.0000           7
iter:  81 14:45:17   -15.706847c -5.10  -4.19c   -2.0000           7
iter:  82 14:45:30   -15.706848c -5.04  -4.88c   -2.0000           1
iter:  83 14:46:49   -15.706845c -3.82  -4.15c   -2.0000           6
iter:  84 14:48:09   -15.706848c -5.07  -4.40c   -2.0000           6
iter:  85 14:48:35   -15.706848c -4.96  -3.89    -2.0000           2
iter:  86 14:50:07   -15.706845c -3.85  -4.48c   -2.0000           7
iter:  87 14:51:40   -15.706842c -3.91  -2.64    -2.0000           7
iter:  88 14:53:00   -15.706848c -4.73  -3.92    -2.0000           6
iter:  89 14:53:13   -15.706847c -4.84  -4.87c   -2.0000           1
iter:  90 14:53:26   -15.706848c -5.26  -5.35c   -2.0000           1
iter:  91 14:53:39   -15.706848c -4.47  -4.71c   -2.0000           1
iter:  92 14:55:12   -15.706848c -4.27  -4.26c   -2.0000           7
iter:  93 14:55:25   -15.706848c -4.74  -4.82c   -2.0000           1
iter:  94 14:57:11   -15.706841c -3.63  -4.04c   -2.0000           8
iter:  95 14:58:57   -15.706848c -5.15  -4.63c   -2.0000           8
iter:  96 14:59:10   -15.706847c -4.87  -5.03c   -2.0000           1
iter:  97 14:59:23   -15.706848c -5.02  -4.97c   -2.0000           1
iter:  98 15:01:09   -15.706847c -4.87  -4.59c   -2.0000           8
iter:  99 15:01:22   -15.706848c -5.22  -4.93c   -2.0000           1
iter: 100 15:03:09   -15.706842c -3.69  -4.61c   -2.0000           8
iter: 101 15:04:41   -15.706848c -5.11  -4.69c   -2.0000           7
iter: 102 15:04:55   -15.706847c -4.56  -4.95c   -2.0000           1
iter: 103 15:06:14   -15.706847c -4.96  -4.23c   -2.0000           6
iter: 104 15:06:28   -15.706848c -5.46  -5.07c   -2.0000           1
iter: 105 15:07:47   -15.706848c -4.54  -3.91    -2.0000           6
iter: 106 15:09:20   -15.706848c -5.31  -3.92    -2.0000           7
iter: 107 15:09:33   -15.706848c -4.89  -4.98c   -2.0000           1
iter: 108 15:09:46   -15.706848c -5.16  -5.28c   -2.0000           1
iter: 109 15:11:06   -15.706847c -4.64  -4.17c   -2.0000           6
iter: 110 15:12:39   -15.706848c -5.24  -4.63c   -2.0000           7
iter: 111 15:13:05   -15.706848c -5.02  -4.23c   -2.0000           2
iter: 112 15:14:38   -15.706846c -3.96  -4.31c   -2.0000           7
iter: 113 15:15:58   -15.706848c -4.86  -4.64c   -2.0000           6
iter: 114 15:16:12   -15.706847c -4.72  -4.92c   -2.0000           1
iter: 115 15:16:51   -15.706848c -5.24  -3.82    -2.0000           3
iter: 116 15:17:57   -15.706848c -4.32  -4.32c   -2.0000           5
iter: 117 15:19:17   -15.706844c -3.92  -4.13c   -2.0000           6
iter: 118 15:20:36   -15.706848c -4.94  -4.68c   -2.0000           6
iter: 119 15:20:49   -15.706848c -5.14  -5.20c   -2.0000           1
iter: 120 15:21:02   -15.706848c -5.48  -5.69c   -2.0000           1
iter: 121 15:21:15   -15.706848c -5.23  -5.40c   -2.0000           1
iter: 122 15:21:29   -15.706848c -5.09  -5.23c   -2.0000           1
iter: 123 15:21:42   -15.706847c -4.86  -4.77c   -2.0000           1
iter: 124 15:23:14   -15.706845c -4.12  -4.42c   -2.0000           7
iter: 125 15:24:47   -15.706848c -4.53  -4.78c   -2.0000           7
iter: 126 15:25:00   -15.706846c -4.02  -4.40c   -2.0000           1
iter: 127 15:26:32   -15.706840c -3.37  -4.16c   -2.0000           7
iter: 128 15:28:05   -15.706848c -4.62  -4.26c   -2.0000           7
iter: 129 15:29:37   -15.706845c -4.25  -4.74c   -2.0000           7
iter: 130 15:29:50   -15.706848c -4.63  -5.09c   -2.0000           1
iter: 131 15:30:04   -15.706848c -5.10  -5.46c   -2.0000           1
iter: 132 15:30:17   -15.706847c -4.81  -5.38c   -2.0000           1
iter: 133 15:30:30   -15.706848c -5.52  -5.73c   -2.0000           1
iter: 134 15:30:44   -15.706848c -5.16  -5.78c   -2.0000           1
iter: 135 15:30:57   -15.706848c -5.76  -6.02c   -2.0000           1
iter: 136 15:31:10   -15.706848c -5.36  -5.61c   -2.0000           1
iter: 137 15:31:23   -15.706847c -4.88  -5.48c   -2.0000           1
iter: 138 15:31:37   -15.706846c -4.30  -4.91c   -2.0000           1
iter: 139 15:33:10   -15.706841c -3.64  -4.52c   -2.0000           7
iter: 140 15:34:29   -15.706847c -4.54  -4.29c   -2.0000           6
iter: 141 15:36:01   -15.706847c -4.42  -4.53c   -2.0000           7
iter: 142 15:36:14   -15.706848c -4.78  -5.02c   -2.0000           1
iter: 143 15:36:28   -15.706848c -4.60  -4.98c   -2.0000           1
iter: 144 15:38:01   -15.706608c -2.01  -3.67    -2.0000           7
iter: 145 15:39:34   -15.706848c -4.62  -3.49    -2.0000           7
iter: 146 15:40:40   -15.706845c -4.08  -3.93    -2.0000           5
iter: 147 15:40:53   -15.706848c -4.69  -4.93c   -2.0000           1
iter: 148 15:41:59   -15.706849c -4.11  -4.16c   -2.0000           5
iter: 149 15:42:13   -15.706848c -5.12  -4.95c   -2.0000           1
iter: 150 15:43:45   -15.706832c -3.03  -3.86    -2.0000           7
iter: 151 15:45:18   -15.706848c -4.98  -4.06c   -2.0000           7
iter: 152 15:45:57   -15.706847c -4.75  -3.50    -2.0000           3
iter: 153 15:47:04   -15.706846c -4.40  -5.12c   -2.0000           5
iter: 154 15:47:44   -15.706848c -4.91  -3.52    -2.0000           3
iter: 155 15:49:43   -15.661850  +0.17  -3.60    -2.0000           9
iter: 156 15:51:42   -15.706847  -4.17  -4.47c   -2.0000           9
iter: 157 15:53:00   -15.706846  -4.08  -5.22c   -2.0000           6
iter: 158 15:53:14   -15.706849c -4.82  -4.94c   -2.0000           1
iter: 159 15:53:54   -15.706848c -4.53  -3.44    -2.0000           3
iter: 160 15:55:27   -15.706775c -2.37  -3.60    -2.0000           7
iter: 161 15:57:13   -15.630302  +0.48  -3.75    -2.0000           8
iter: 162 15:58:59   -15.706811  -2.62  -3.60    -2.0000           8
iter: 163 16:00:32   -15.706851  -3.45  -4.27c   -2.0000           7
iter: 164 16:01:12   -15.706848c -3.76  -3.09    -2.0000           3
iter: 165 16:01:25   -15.706849c -4.54  -5.08c   -2.0000           1
iter: 166 16:02:45   -15.706845c -4.16  -3.96    -2.0000           6
iter: 167 16:03:52   -15.706848c -4.67  -4.28c   -2.0000           5
iter: 168 16:05:11   -15.706848c -4.67  -3.02    -2.0000           6
iter: 169 16:05:24   -15.706848c -5.16  -5.17c   -2.0000           1
iter: 170 16:06:30   -15.706847c -5.08  -4.63c   -2.0000           5
iter: 171 16:06:57   -15.706848c -5.57  -4.10c   -2.0000           2
iter: 172 16:08:30   -15.706836c -3.70  -4.27c   -2.0000           7
iter: 173 16:10:03   -15.706845c -3.54  -4.19c   -2.0000           7
iter: 174 16:11:36   -15.706816c -2.57  -5.10c   -2.0000           7
iter: 175 16:11:49   -15.706849c -4.64  -4.43c   -2.0000           1
iter: 176 16:12:02   -15.706848c -5.05  -4.97c   -2.0000           1
iter: 177 16:13:48   -15.706845c -4.35  -4.81c   -2.0000           8
iter: 178 16:15:21   -15.706847c -5.26  -4.67c   -2.0000           7
iter: 179 16:16:54   -15.706848c -5.06  -4.60c   -2.0000           7
iter: 180 16:17:07   -15.706848c -5.23  -5.62c   -2.0000           1
iter: 181 16:17:20   -15.706848c -5.89  -5.76c   -2.0000           1
iter: 182 16:17:34   -15.706848c -5.35  -5.70c   -2.0000           1
iter: 183 16:17:47   -15.706848c -5.71  -6.08c   -2.0000           1
iter: 184 16:18:00   -15.706848c -5.63  -5.81c   -2.0000           1
iter: 185 16:18:13   -15.706848c -5.59  -5.80c   -2.0000           1
iter: 186 16:18:27   -15.706848c -4.61  -5.00c   -2.0000           1
iter: 187 16:20:00   -15.706847c -3.91  -2.97    -2.0000           7
iter: 188 16:20:13   -15.706848c -4.58  -4.60c   -2.0000           1
iter: 189 16:21:59   -15.690017  -0.21  -3.43    -2.0000           8
iter: 190 16:23:46   -15.706846  -3.86  -3.00    -2.0000           8
iter: 191 16:24:39   -15.706846  -4.07  -3.45    -2.0000           4
iter: 192 16:24:52   -15.706848c -4.95  -4.93c   -2.0000           1
iter: 193 16:25:19   -15.706848c -4.31  -4.02c   -2.0000           2
iter: 194 16:25:32   -15.706848c -3.98  -4.58c   -2.0000           1
iter: 195 16:26:38   -15.706822c -2.84  -4.06c   -2.0000           5
iter: 196 16:28:11   -15.706847c -4.67  -4.80c   -2.0000           7
iter: 197 16:28:24   -15.706848c -4.79  -4.86c   -2.0000           1
iter: 198 16:29:57   -15.706847c -4.44  -3.90    -2.0000           7
iter: 199 16:30:24   -15.706848c -5.13  -4.13c   -2.0000           2
iter: 200 16:30:38   -15.706840c -3.36  -4.68c   -2.0000           1
iter: 201 16:32:11   -15.706837c -3.43  -4.70c   -2.0000           7
iter: 202 16:33:43   -15.706846c -3.86  -4.28c   -2.0000           7
iter: 203 16:34:10   -15.706849c -4.84  -3.97    -2.0000           2
iter: 204 16:35:30   -15.706842c -3.55  -5.15c   -2.0000           6
iter: 205 16:36:49   -15.706848c -4.70  -4.67c   -2.0000           6
iter: 206 16:37:29   -15.706847c -4.60  -3.80    -2.0000           3
iter: 207 16:39:15   -15.706767c -2.40  -3.98    -2.0000           8
iter: 208 16:41:00   -15.706845c -4.05  -4.52c   -2.0000           8
iter: 209 16:42:20   -15.706849c -4.60  -4.85c   -2.0000           6
iter: 210 16:42:33   -15.706848c -5.06  -5.21c   -2.0000           1
iter: 211 16:44:05   -15.706847c -5.46  -4.07c   -2.0000           7
iter: 212 16:44:18   -15.706848c -5.46  -5.74c   -2.0000           1
iter: 213 16:44:32   -15.706848c -5.62  -5.64c   -2.0000           1
iter: 214 16:44:58   -15.706848c -5.39  -4.14c   -2.0000           2
iter: 215 16:46:18   -15.706847c -4.08  -4.20c   -2.0000           6
iter: 216 16:47:51   -15.706847c -4.74  -4.31c   -2.0000           7
iter: 217 16:48:31   -15.706848c -4.16  -3.68    -2.0000           3
iter: 218 16:49:50   -15.706847c -3.99  -5.37c   -2.0000           6
iter: 219 16:50:44   -15.706847c -4.89  -4.43c   -2.0000           4
iter: 220 16:52:04   -15.706844c -3.75  -4.59c   -2.0000           6
iter: 221 16:52:57   -15.706848c -4.78  -4.50c   -2.0000           4
iter: 222 16:54:29   -15.706842c -3.19  -3.94    -2.0000           7
iter: 223 16:56:02   -15.706849c -4.44  -3.95    -2.0000           7
iter: 224 16:56:55   -15.706847c -4.48  -4.40c   -2.0000           4
iter: 225 16:58:54   -15.706257c -1.61  -4.75c   -2.0000           9
iter: 226 17:00:55   -15.706827c -2.72  -3.07    -2.0000           9
iter: 227 17:02:54   -15.704046c -0.95  -2.96    -2.0000           9
iter: 228 17:04:53   -15.706846c -4.64  -3.46    -2.0000           9
iter: 229 17:05:20   -15.706848c -5.03  -4.02c   -2.0000           2
iter: 230 17:06:00   -15.706849c -4.58  -2.94    -2.0000           3
iter: 231 17:06:39   -15.706848c -4.82  -4.23c   -2.0000           3
iter: 232 17:08:12   -15.706827c -2.91  -4.19c   -2.0000           7
iter: 233 17:09:57   -15.706848c -5.03  -3.79    -2.0000           8
iter: 234 17:10:23   -15.706848c -5.28  -4.24c   -2.0000           2
iter: 235 17:10:37   -15.706848c -4.82  -5.56c   -2.0000           1
iter: 236 17:11:17   -15.706845c -4.58  -2.96    -2.0000           3
iter: 237 17:12:36   -15.706820c -3.19  -4.06c   -2.0000           6
iter: 238 17:13:56   -15.706845c -4.68  -4.04c   -2.0000           6
iter: 239 17:15:16   -15.706847c -4.66  -4.05c   -2.0000           6
iter: 240 17:15:29   -15.706848c -5.06  -5.26c   -2.0000           1
iter: 241 17:15:43   -15.706848c -5.51  -5.66c   -2.0000           1
iter: 242 17:15:56   -15.706848c -5.14  -5.49c   -2.0000           1
iter: 243 17:16:10   -15.706848c -5.54  -5.74c   -2.0000           1
iter: 244 17:16:23   -15.706848c -5.07  -5.34c   -2.0000           1
iter: 245 17:16:36   -15.706848c -4.99  -5.17c   -2.0000           1
iter: 246 17:18:09   -15.706847c -4.79  -4.25c   -2.0000           7
iter: 247 17:18:22   -15.706848c -5.20  -4.96c   -2.0000           1
iter: 248 17:19:55   -15.706836c -3.41  -3.62    -2.0000           7
iter: 249 17:21:42   -15.706848c -5.09  -3.79    -2.0000           8
iter: 250 17:21:56   -15.706848c -4.70  -4.91c   -2.0000           1
iter: 251 17:23:28   -15.706847c -4.56  -1.78    -2.0000           7
iter: 252 17:24:35   -15.706848c -5.12  -4.40c   -2.0000           5
iter: 253 17:24:48   -15.706847c -4.83  -4.84c   -2.0000           1
iter: 254 17:25:28   -15.706848c -5.03  -3.62    -2.0000           3
iter: 255 17:26:34   -15.706848c -5.55  -4.09c   -2.0000           5
iter: 256 17:27:01   -15.706848c -5.17  -4.14c   -2.0000           2
iter: 257 17:28:20   -15.706829c -3.04  -3.85    -2.0000           6
iter: 258 17:29:53   -15.706848c -5.45  -3.81    -2.0000           7
iter: 259 17:30:07   -15.706848c -5.32  -5.64c   -2.0000           1
iter: 260 17:30:20   -15.706848c -6.01c -6.00c   -2.0000           1

Occupied states converged after 1118 e/g evaluations
Unoccupied states are not converged.

Converged after 260 iterations.

Dipole moment: (0.000021, -0.000004, 1.061812) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.547223)
   1 C  ( 0.000000,  0.000000,  0.004058)
   2 H  ( 0.000000,  0.000000, -0.085916)
   3 H  ( 0.000000,  0.000000, -0.085916)

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

Kinetic:        +14.164627
Potential:      -15.463446
External:        +0.000000
XC:             -14.533325
Entropy (-ST):   +0.000000
Local:           +0.125296
SIC:             +0.000000
--------------------------
Free energy:    -15.706848
Extrapolated:   -15.706848

Spin contamination: 0.054581 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.47471    1.00000    -34.73020    1.00000
    1    -20.75219    1.00000    -21.55082    1.00000
    2    -16.80085    1.00000    -18.47077    1.00000
    3    -16.72961    1.00000    -17.43722    1.00000
    4    -15.56527    1.00000    -16.02463    1.00000
    5    -10.08893    0.00000    -13.43729    1.00000
    6     -6.69519    0.00000     -6.97256    0.00000
    7     -1.14220    0.00000     -1.62314    0.00000
    8     -0.45944    0.00000     -1.02666    1.00000
    9     -0.26889    0.00000     -0.96594    0.00000
   10     -0.16861    0.00000     -0.84711    0.00000
   11     -0.06585    0.00000     -0.51862    0.00000
   12      0.12446    0.00000      0.05848    0.00000
   13      0.21113    0.00000      0.26512    0.00000
   14      0.34952    0.00000      0.36223    0.00000
   15      0.35391    0.00000      0.53885    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.335     2.335   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 8.770     0.125   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:                                0.181     0.181   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 8.413     8.413   0.1% |
PWDescriptor:                                0.453     0.453   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               14829.456     0.259   0.0% |
 Apply H:                                    1.766     1.765   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.907     0.000   0.0% |
  Atomic density matrices:                   0.008     0.008   0.0% |
  Mix:                                       2.552     2.552   0.0% |
  Multipole moments:                         0.002     0.002   0.0% |
  Pseudo density:                            0.345     0.345   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               14815.906     2.854   0.0% |
  Get Search Direction:                      8.413     8.413   0.1% |
  Inner loop:                            14803.194     7.598   0.1% |
   Energy and gradients:                  1982.182     0.485   0.0% |
    Unitary gradients:                       1.805     1.805   0.0% |
    e/g grid calculations:                1979.892     4.473   0.0% |
     Apply H:                             1975.419  1974.774  13.3% |----|
      HMM T:                                 0.645     0.645   0.0% |
   Unitary matrix:                           0.329     0.329   0.0% |
   Update Kohn-Sham energy:              12813.084     2.040   0.0% |
    Density:                              3215.655     0.025   0.0% |
     Atomic density matrices:               11.213    11.213   0.1% |
     Mix:                                 2815.307  2815.307  19.0% |-------|
     Multipole moments:                      0.265     0.265   0.0% |
     Pseudo density:                       388.847   388.827   2.6% ||
      Symmetrize density:                    0.019     0.019   0.0% |
    Hamiltonian:                          9595.389   142.253   1.0% |
     Atomic:                                 0.233     0.230   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:         50.525    50.525   0.3% |
     Communicate:                           70.497    70.497   0.5% |
     New Kinetic Energy:                     0.780     0.780   0.0% |
     Poisson:                                3.294     3.294   0.0% |
     XC 3D grid:                          9327.807  9327.807  62.8% |------------------------|
  Orthonormalize:                            1.445     0.057   0.0% |
   calc_s_matrix:                            0.166     0.166   0.0% |
   inverse-cholesky:                         0.158     0.158   0.0% |
   projections:                              0.879     0.879   0.0% |
   rotate_psi_s:                             0.184     0.184   0.0% |
 Hamiltonian:                                8.610     0.126   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.046     0.046   0.0% |
  Communicate:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                8.374     8.374   0.1% |
 Orthonormalize:                             0.006     0.000   0.0% |
  Orthonormalize:                            0.006     0.000   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% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.460    10.460   0.1% |
-------------------------------------------------------------------
Total:                                             14851.474 100.0%

Memory usage: 1.89 GiB
Date: Sun Oct 22 17:30:34 2023
