
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-56
Date:   Thu Aug 17 14:13:43 2023
Arch:   x86_64
Pid:    472413
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/startfd/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.20 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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: 416.54 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:17:59   -14.442757  +0.16  -4.75c   -2.0000
iter:   2 14:19:59   -14.767032  -0.62  -4.72c   -2.0000
iter:   3 14:22:01   -14.832098  -0.90  -4.00c   -2.0000
iter:   4 14:24:03   -14.919667  -0.39  -5.02c   -2.0000
iter:   5 14:25:43   -14.784982  +0.79  -4.14c   -2.0000
iter:   6 14:27:44   -15.006221  -0.33  -5.13c   -2.0000
iter:   7 14:29:23   -15.032545  -0.81  -4.55c   -2.0000
iter:   8 14:31:08   -15.032626  +0.47  -4.30c   -2.0000
iter:   9 14:32:46   -14.813036  +1.71  -4.27c   -2.0000
iter:  10 14:34:22   -15.048919  -0.25  -4.78c   -2.0000
iter:  11 14:35:44   -15.052179  -1.73  -4.98c   -2.0000
iter:  12 14:37:12   -15.051725c -0.34  -4.57c   -2.0000
iter:  13 14:38:34   -15.052110c -0.26  -4.87c   -2.0000
iter:  14 14:39:54   -15.038470  +0.52  -4.57c   -2.0000
iter:  15 14:40:57   -15.055385  -2.05  -4.23c   -2.0000
iter:  16 14:42:00   -15.055624  -2.39  -4.85c   -2.0000
iter:  17 14:43:03   -15.054754c -0.58  -4.75c   -2.0000
iter:  18 14:44:06   -15.052949c -0.19  -4.63c   -2.0000
iter:  19 14:44:51   -15.056021c -1.88  -3.95    -2.0000
iter:  20 14:45:47   -15.056145c -2.26  -4.39c   -2.0000
iter:  21 14:46:44   -15.056151c -1.64  -3.67    -2.0000
iter:  22 14:47:34   -15.056069c -1.25  -4.56c   -2.0000
iter:  23 14:48:30   -15.055583c -0.78  -4.39c   -2.0000
iter:  24 14:49:16   -15.056352c -2.68  -3.81    -2.0000
iter:  25 14:49:37   -15.056366c -2.92  -4.20c   -2.0000
iter:  26 14:50:27   -15.056343c -1.99  -3.60    -2.0000
iter:  27 14:51:24   -15.056175c -1.31  -3.70    -2.0000
iter:  28 14:51:45   -15.056385c -2.60  -4.32c   -2.0000
iter:  29 14:52:28   -15.056399c -3.78  -4.33c   -2.0000
iter:  30 14:53:25   -15.056397c -2.91  -4.78c   -2.0000
iter:  31 14:53:47   -15.056389c -2.47  -4.19c   -2.0000
iter:  32 14:54:44   -15.056404c -3.59  -4.14c   -2.0000
iter:  33 14:55:01   -15.056405c -4.30  -4.63c   -2.0000
iter:  34 14:55:08   -15.056401c -2.98  -4.25c   -2.0000
iter:  35 14:55:16   -15.056398c -2.76  -4.53c   -2.0000
iter:  36 14:55:24   -15.056406c -4.86  -4.75c   -2.0000
iter:  37 14:55:31   -15.056406c -6.15  -5.69c   -2.0000
iter:  38 14:55:38   -15.056406c -4.32  -5.02c   -2.0000
iter:  39 14:56:02   -15.056406c -3.78  -4.45c   -2.0000
iter:  40 14:56:10   -15.056406c -5.25  -5.56c   -2.0000
iter:  41 14:56:17   -15.056406c -5.21  -5.42c   -2.0000
iter:  42 14:56:25   -15.056406c -5.25  -5.38c   -2.0000
iter:  43 14:56:32   -15.056406c -4.67  -5.27c   -2.0000
iter:  44 14:56:40   -15.056406c -5.40  -5.45c   -2.0000
iter:  45 14:56:47   -15.056406c -5.52  -5.59c   -2.0000
iter:  46 14:56:54   -15.056406c -6.15  -5.49c   -2.0000
iter:  47 14:57:02   -15.056406c -5.73  -5.75c   -2.0000
iter:  48 14:57:10   -15.056406c -5.38  -5.60c   -2.0000
iter:  49 14:57:17   -15.056406c -5.30  -5.53c   -2.0000
iter:  50 14:57:27   -15.056406c -5.87  -4.60c   -2.0000
iter:  51 14:57:43   -15.056406c -5.05  -3.45    -2.0000
iter:  52 14:57:50   -15.056406c -6.42  -5.83c   -2.0000
iter:  53 14:57:57   -15.056406c -5.34  -5.53c   -2.0000
iter:  54 14:58:13   -15.056406c -4.94  -3.62    -2.0000
iter:  55 14:58:20   -15.056406c -5.51  -5.52c   -2.0000
iter:  56 14:58:43   -15.056406c -5.38  -4.70c   -2.0000
iter:  57 14:58:51   -15.056406c -5.01  -5.32c   -2.0000
iter:  58 14:58:58   -15.056406c -5.58  -5.53c   -2.0000
iter:  59 14:59:05   -15.056406c -6.21  -6.09c   -2.0000
iter:  60 14:59:21   -15.056406c -5.05  -4.09c   -2.0000
iter:  61 14:59:28   -15.056406c -5.63  -5.54c   -2.0000
iter:  62 14:59:46   -15.056406c -5.18  -4.26c   -2.0000
iter:  63 15:00:02   -15.056406c -5.99  -4.08c   -2.0000
iter:  64 15:00:09   -15.056406c -6.16  -5.93c   -2.0000
iter:  65 15:00:17   -15.056406c -5.39  -5.50c   -2.0000
iter:  66 15:00:24   -15.056406c -4.11  -5.35c   -2.0000
iter:  67 15:00:31   -15.056406c -5.15  -5.72c   -2.0000
iter:  68 15:00:38   -15.056406c -5.30  -5.43c   -2.0000
iter:  69 15:00:45   -15.056406c -5.05  -5.48c   -2.0000
iter:  70 15:00:54   -15.056406c -4.78  -5.47c   -2.0000
iter:  71 15:01:15   -15.056406c -3.82  -4.35c   -2.0000
iter:  72 15:01:22   -15.056406c -6.05  -5.54c   -2.0000
iter:  73 15:01:30   -15.056406c -6.34  -6.00c   -2.0000
iter:  74 15:01:51   -15.056406c -4.89  -4.95c   -2.0000
iter:  75 15:01:58   -15.056406c -4.86  -5.61c   -2.0000
iter:  76 15:02:05   -15.056406c -5.33  -5.87c   -2.0000
iter:  77 15:02:13   -15.056406c -6.59  -5.49c   -2.0000
iter:  78 15:02:21   -15.056406c -5.19  -5.66c   -2.0000
iter:  79 15:02:33   -15.056406c -5.23  -5.13c   -2.0000
iter:  80 15:02:40   -15.056406c -5.85  -5.82c   -2.0000
iter:  81 15:03:01   -15.056406c -5.04  -3.74    -2.0000
iter:  82 15:03:08   -15.056406c -5.10  -5.45c   -2.0000
iter:  83 15:03:16   -15.056406c -5.06  -5.27c   -2.0000
iter:  84 15:03:23   -15.056406c -6.49  -5.89c   -2.0000
iter:  85 15:03:30   -15.056406c -6.66  -6.16c   -2.0000
iter:  86 15:03:38   -15.056406c -6.08  -5.71c   -2.0000
iter:  87 15:03:46   -15.056406c -5.21  -5.65c   -2.0000
iter:  88 15:03:53   -15.056406c -5.44  -5.65c   -2.0000
iter:  89 15:04:17   -15.056406c -5.02  -4.43c   -2.0000
iter:  90 15:04:43   -15.056406c -4.08  -3.39    -2.0000
iter:  91 15:05:07   -15.056392c -2.49  -4.48c   -2.0000
iter:  92 15:05:34   -15.056406c -7.01  -4.71c   -2.0000
iter:  93 15:05:41   -15.056406c -7.96c -5.71c   -2.0000

Occupied states converged after 403 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:05:43  -16.422504     2.2e+00
iter:   2  15:05:46  -16.502949     4.1e+00
iter:   3  15:05:48  -16.527265     3.8e+00
iter:   4  15:05:50  -16.531479     2.0e+00
iter:   5  15:05:53  -16.522804     1.4e+00
iter:   6  15:05:55  -16.509714     8.9e-01
iter:   7  15:05:58  -16.513023     3.7e+00
iter:   8  15:06:00  -16.503579     5.3e+01
iter:   9  15:06:03  -16.535637     1.1e+01
iter:  10  15:06:05  -16.548018     2.6e+00
iter:  11  15:06:07  -16.535793     2.3e+01
iter:  12  15:06:10  -16.539491     7.6e+00
iter:  13  15:06:13  -16.538468     1.1e+01
iter:  14  15:06:15  -16.545400     1.2e+00
iter:  15  15:06:18  -16.545817     3.5e+00
iter:  16  15:06:21  -16.545365     3.4e+00
iter:  17  15:06:23  -16.542208     7.1e+00
iter:  18  15:06:26  -16.544981     1.1e+00
iter:  19  15:06:28  -16.545817     1.3e+00
iter:  20  15:06:30  -16.546048     1.0e+00
iter:  21  15:06:33  -16.543818     6.5e+00
iter:  22  15:06:35  -16.544765     7.6e-01
iter:  23  15:06:38  -16.545810     7.2e-01
iter:  24  15:06:40  -16.544341     3.6e+00
iter:  25  15:06:42  -16.546363     1.0e+00
iter:  26  15:06:45  -16.547235     2.2e-01
iter:  27  15:06:48  -16.547474     5.1e-02
iter:  28  15:06:50  -16.547212     8.4e-02
iter:  29  15:06:53  -16.546933     5.3e-01
iter:  30  15:06:55  -16.547084     4.6e-02
iter:  31  15:06:58  -16.547245     2.1e-02
iter:  32  15:07:00  -16.547210     5.5e-02
iter:  33  15:07:02  -16.547205     2.1e-01
iter:  34  15:07:05  -16.547146     9.7e-02
iter:  35  15:07:07  -16.547360     4.8e-02
iter:  36  15:07:10  -16.547513     5.5e-02
iter:  37  15:07:12  -16.547534     7.5e-02
iter:  38  15:07:15  -16.547427     1.4e-01
iter:  39  15:07:18  -16.547405     8.2e-02
iter:  40  15:07:20  -16.547416     2.0e-02
iter:  41  15:07:23  -16.547399     5.7e-02
iter:  42  15:07:25  -16.547315     2.5e-01
iter:  43  15:07:28  -16.547489     1.8e-02
iter:  44  15:07:30  -16.547546     3.4e-03
iter:  45  15:07:33  -16.547601     7.4e-03
iter:  46  15:07:35  -16.547635     2.4e-02
iter:  47  15:07:38  -16.547646     9.4e-03
iter:  48  15:07:40  -16.547653     1.0e-02
iter:  49  15:07:42  -16.547641     2.9e-02
iter:  50  15:07:45  -16.547632     1.4e-02
iter:  51  15:07:47  -16.547607     8.3e-03
iter:  52  15:07:50  -16.547489     1.1e-02
iter:  53  15:07:52  -16.547436     5.9e-02
iter:  54  15:07:55  -16.547491     1.1e-02
iter:  55  15:07:57  -16.547519     2.9e-03
iter:  56  15:08:00  -16.547546     3.7e-03
iter:  57  15:08:02  -16.547600     4.2e-03
iter:  58  15:08:05  -16.547672     6.3e-02
iter:  59  15:08:07  -16.547725     3.6e-03
iter:  60  15:08:10  -16.547739     1.5e-03
iter:  61  15:08:13  -16.547703     4.4e-02
iter:  62  15:08:15  -16.547682     3.7e-03
iter:  63  15:08:17  -16.547684     4.3e-03
iter:  64  15:08:20  -16.547559     1.2e-01
iter:  65  15:08:23  -16.547563     2.7e-02
iter:  66  15:08:25  -16.547616     1.7e-03
iter:  67  15:08:27  -16.547635     3.7e-04

Unoccupied orbitals converged after 67 iterations

Converged after 93 iterations.

Dipole moment: (-0.000001, 0.000323, -0.523543) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.545715)
   1 C  ( 0.000000,  0.000000,  0.004869)
   2 H  ( 0.000000,  0.000000, -0.066219)
   3 H  ( 0.000000,  0.000000, -0.066217)

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

Kinetic:        +17.038272
Potential:      -19.575250
External:        +0.000000
XC:             -12.881414
Entropy (-ST):   +0.000000
Local:           +0.361985
SIC:             +0.000000
--------------------------
Free energy:    -15.056406
Extrapolated:   -15.056406

Spin contamination: 0.034144 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.23120    1.00000    -32.23112    1.00000
    1    -19.38593    1.00000    -19.96966    1.00000
    2    -15.86091    1.00000    -17.03926    1.00000
    3    -15.32937    1.00000    -15.92236    1.00000
    4    -14.26576    1.00000    -14.74864    1.00000
    5     -9.90635    0.00000    -12.06004    1.00000
    6     -6.43707    0.00000     -6.66259    0.00000
    7     -1.43951    0.00000     -2.25449    0.00000
    8     -0.53448    0.00000     -1.63397    1.00000
    9     -0.31847    0.00000     -1.18186    0.00000
   10      0.12217    0.00000     -0.80530    0.00000
   11      0.34445    0.00000     -0.52526    0.00000
   12      0.60876    0.00000     -0.16615    0.00000
   13      0.61186    0.00000     -0.10639    0.00000
   14      0.64786    0.00000      0.01583    0.00000
   15      0.70322    0.00000      0.21888    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.363     0.363   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.141     0.018   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.160     0.160   0.0% |
 Hartree integrate/restrict:                 0.163     0.163   0.0% |
 Poisson:                                    0.793     0.055   0.0% |
  Communicate from 1D:                       0.123     0.123   0.0% |
  Communicate from 2D:                       0.091     0.091   0.0% |
  Communicate to 1D:                         0.102     0.102   0.0% |
  Communicate to 2D:                         0.187     0.187   0.0% |
  FFT 1D:                                    0.103     0.103   0.0% |
  FFT 2D:                                    0.134     0.134   0.0% |
 XC 3D grid:                                 2.993     2.993   0.1% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3270.754     4.878   0.1% |
 Apply hamiltonian:                          0.413     0.413   0.0% |
 Direct Minimisation step:                3261.802   118.697   3.6% ||
  Get Search Direction:                    827.493   827.493  25.1% |---------|
  Gradient unoccupied orbitals:             42.315    16.183   0.5% |
   Apply hamiltonian:                       17.186    17.186   0.5% |
   Orthonormalize:                           8.947     0.029   0.0% |
    calc_s_matrix:                           1.946     1.946   0.1% |
    inverse-cholesky:                        0.882     0.882   0.0% |
    projections:                             0.014     0.014   0.0% |
    rotate_psi_s:                            6.075     6.075   0.2% |
  Inner loop:                             2256.327   110.296   3.3% ||
   Energy and gradients:                   594.258    10.531   0.3% |
    Unitary gradients:                      66.869    66.869   2.0% ||
    e/g grid calculations:                 516.858    15.406   0.5% |
     Apply hamiltonian:                    501.452   501.452  15.2% |-----|
   Unitary matrix:                           0.305     0.305   0.0% |
   Update Kohn-Sham energy:               1551.469     0.020   0.0% |
    Density:                               119.738     0.027   0.0% |
     Atomic density matrices:               18.079    18.079   0.5% |
     Mix:                                   81.948    81.948   2.5% ||
     Multipole moments:                      4.532     4.532   0.1% |
     Pseudo density:                        15.152    15.141   0.5% |
      Symmetrize density:                    0.011     0.011   0.0% |
    Hamiltonian:                          1431.710     1.284   0.0% |
     Atomic:                                 0.228     0.226   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.136     0.136   0.0% |
     Communicate:                           48.360    48.360   1.5% ||
     Hartree integrate/restrict:            45.585    45.585   1.4% ||
     New Kinetic Energy:                   192.074   192.074   5.8% |-|
     Poisson:                              218.992    12.317   0.4% |
      Communicate from 1D:                  37.071    37.071   1.1% |
      Communicate from 2D:                  34.260    34.260   1.0% |
      Communicate to 1D:                    33.459    33.459   1.0% |
      Communicate to 2D:                    46.663    46.663   1.4% ||
      FFT 1D:                               19.821    19.821   0.6% |
      FFT 2D:                               35.400    35.400   1.1% |
     XC 3D grid:                           921.290   921.290  28.0% |----------|
     vbar:                                   3.759     3.759   0.1% |
  Orthonormalize:                           16.970     0.041   0.0% |
   calc_s_matrix:                            3.115     3.115   0.1% |
   inverse-cholesky:                         4.982     4.982   0.2% |
   projections:                              0.019     0.019   0.0% |
   rotate_psi_s:                             8.813     8.813   0.3% |
 Inner loop:                                 3.306     0.592   0.0% |
  Energy and gradients:                      0.561     0.028   0.0% |
   Unitary gradients:                        0.063     0.063   0.0% |
   e/g grid calculations:                    0.470     0.043   0.0% |
    Apply hamiltonian:                       0.427     0.427   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   2.152     0.000   0.0% |
   Density:                                  0.149     0.000   0.0% |
    Atomic density matrices:                 0.016     0.016   0.0% |
    Mix:                                     0.101     0.101   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.032     0.032   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              2.003     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.066     0.066   0.0% |
    Hartree integrate/restrict:              0.067     0.067   0.0% |
    New Kinetic Energy:                      0.155     0.155   0.0% |
    Poisson:                                 0.297     0.011   0.0% |
     Communicate from 1D:                    0.052     0.052   0.0% |
     Communicate from 2D:                    0.047     0.047   0.0% |
     Communicate to 1D:                      0.047     0.047   0.0% |
     Communicate to 2D:                      0.062     0.062   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.051     0.051   0.0% |
    XC 3D grid:                              1.399     1.399   0.0% |
    vbar:                                    0.015     0.015   0.0% |
 Orthonormalize:                             0.356     0.000   0.0% |
  Orthonormalize:                            0.356     0.001   0.0% |
   calc_s_matrix:                            0.074     0.074   0.0% |
   inverse-cholesky:                         0.092     0.092   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.189     0.189   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.611    17.611   0.5% |
-------------------------------------------------------------------
Total:                                              3292.871 100.0%

Memory usage: 1.97 GiB
Date: Thu Aug 17 15:08:36 2023
