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

User:   aes38@compute-89
Date:   Wed Aug  9 02:16:58 2023
Arch:   x86_64
Pid:    223327
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/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: 8
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: {checkgraderror: False,
                constraints: [[], []],
                excited_state: False,
                functional: ks,
                linesearch_algo: {'name': 'swc-awc', 'max_iter': 3, 'searchdirtype': 'quasi-newton', 'eps_dx': 1e-10, 'eps_df': 1e-10, 'c1': 0.0001, 'c2': 0.9},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-bfgs-p', 'memory': 3, 'beta_0': 0.22430242194754743},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning
       Line search: Inexact line search based on cubic interpolation,
                    strong and approximate Wolfe conditions
       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: 462.71 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 162.66 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 6.53 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 6.36 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

... initialized

System changes: positions 

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   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 02:18:10   -21.881330  -7.96c -6.06c   +0.0000
iter:   2 02:18:23   -21.881330  -7.74c -6.05c   +0.0000
iter:   3 02:18:36   -21.881330c -9.05c -6.28c   +0.0000

Occupied states converged after 4 e/g evaluations

Converged after 3 iterations.

Dipole moment: (0.000000, 0.000000, -0.471450) |e|*Ang

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

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

Kinetic:        +21.167061
Potential:      -23.972195
External:        +0.000000
XC:             -19.175914
Entropy (-ST):   +0.000000
Local:           +0.099717
SIC:             +0.000000
--------------------------
Free energy:    -21.881330
Extrapolated:   -21.881330

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.71006    1.00000    -26.71006    1.00000
    1    -15.73316    1.00000    -15.73316    1.00000
    2    -12.15165    1.00000    -12.15165    1.00000
    3    -11.02753    1.00000    -11.02753    1.00000
    4    -10.07557    1.00000    -10.07557    1.00000
    5     -6.26076    1.00000     -6.26076    1.00000
    6     -2.72963    0.00000     -2.72963    0.00000
    7     -0.39658    0.00000     -0.39658    0.00000
    8      0.44757    0.00000      0.44757    0.00000
    9      0.78270    0.00000      0.78270    0.00000
   10      1.43808    0.00000      1.43808    0.00000
   11      2.62241    0.00000      2.62241    0.00000
   12      2.74856    0.00000      2.74856    0.00000
   13      3.21268    0.00000      3.21268    0.00000
   14      3.80386    0.00000      3.80386    0.00000
   15      4.24516    0.00000      4.24516    0.00000
   16      4.66974    0.00000      4.66974    0.00000
   17      5.66555    0.00000      5.66555    0.00000
   18      5.79057    0.00000      5.79057    0.00000
   19      6.37206    0.00000      6.37206    0.00000
   20      8.42637    0.00000      8.42637    0.00000
   21      8.78361    0.00000      8.78361    0.00000
   22      9.35882    0.00000      9.35882    0.00000
   23     10.33013    0.00000     10.33013    0.00000
   24     11.54934    0.00000     11.54934    0.00000
   25     11.69073    0.00000     11.69073    0.00000
   26     12.25956    0.00000     12.25956    0.00000
   27     12.40460    0.00000     12.40460    0.00000
   28     12.59549    0.00000     12.59549    0.00000
   29     13.39324    0.00000     13.39324    0.00000
   30     14.44084    0.00000     14.44084    0.00000
   31     17.08571    0.00000     17.08571    0.00000
   32     17.65298    0.00000     17.65298    0.00000
   33     21.04911    0.00000     21.04911    0.00000
   34     22.22839    0.00000     22.22839    0.00000
   35     25.82343    0.00000     25.82343    0.00000
   36     25.93387    0.00000     25.93387    0.00000
   37     26.23965    0.00000     26.23965    0.00000
   38     27.64705    0.00000     27.64705    0.00000
   39     30.35968    0.00000     30.35968    0.00000
   40     32.80761    0.00000     32.80761    0.00000
   41     32.99460    0.00000     32.99460    0.00000
   42     33.92017    0.00000     33.92017    0.00000
   43     35.27388    0.00000     35.27388    0.00000
   44     39.70579    0.00000     39.70579    0.00000
   45     40.62872    0.00000     40.62872    0.00000
   46     42.59263    0.00000     42.59263    0.00000
   47     43.29502    0.00000     43.29502    0.00000
   48     43.83300    0.00000     43.83300    0.00000
   49     45.89910    0.00000     45.89910    0.00000
   50     49.16839    0.00000     49.16839    0.00000
   51     51.09511    0.00000     51.09511    0.00000
   52     54.21823    0.00000     54.21823    0.00000
   53     56.83405    0.00000     56.83405    0.00000
   54     59.42848    0.00000     59.42848    0.00000
   55     67.26468    0.00000     67.26468    0.00000
   56     70.84409    0.00000     70.84409    0.00000
   57     86.84776    0.00000     86.84776    0.00000
   58     87.02881    0.00000     87.02881    0.00000
   59     87.90790    0.00000     87.90790    0.00000
   60     91.39004    0.00000     91.39004    0.00000
   61     94.65432    0.00000     94.65432    0.00000

Fermi level: -4.49518

Gap: 3.531 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [0.00, 0.00, 0.00])
Input parameters:
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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: Limited-memory SR1P 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: 752.21 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 162.66 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 6.53 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 6.36 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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   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 02:19:34   -14.073292  +1.31  -1.28    -2.0000
iter:   2 02:19:47   -14.139788  +1.31  -1.32    -2.0000
iter:   3 02:20:01   -14.315617  -0.87  -1.65    -2.0000
iter:   4 02:20:15   -14.317775  -1.38  -2.77    -2.0000
iter:   5 02:20:28   -14.318937c -2.74  -2.61    -2.0000
iter:   6 02:20:42   -14.318964c -3.63  -3.53    -2.0000
iter:   7 02:20:55   -14.318973c -4.21  -3.50    -2.0000
iter:   8 02:21:09   -14.318973c -5.35  -3.64    -2.0000
iter:   9 02:21:23   -14.318973c -5.67  -5.28c   -2.0000
iter:  10 02:21:34   -14.318973c -7.62c -4.62c   -2.0000

Occupied states converged after 11 e/g evaluations

Converged after 10 iterations.

Dipole moment: (-0.000000, 0.000000, -0.565254) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000002)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.556207)
   1 C  ( 0.000000,  0.000000,  0.007407)
   2 H  ( 0.000000,  0.000000, -0.066503)
   3 H  ( 0.000000,  0.000000, -0.066503)

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

Kinetic:        +16.489878
Potential:      -17.907657
External:        +0.000000
XC:             -13.007906
Entropy (-ST):   +0.000000
Local:           +0.106712
SIC:             +0.000000
--------------------------
Free energy:    -14.318973
Extrapolated:   -14.318973

Spin contamination: 0.030243 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.92656    1.00000    -31.94081    1.00000
    1    -19.01377    1.00000    -19.60643    1.00000
    2    -15.48982    1.00000    -16.66172    1.00000
    3    -14.97716    1.00000    -15.58900    1.00000
    4    -13.84952    1.00000    -14.36301    1.00000
    5     -9.53156    0.00000    -11.66499    1.00000
    6     -6.03351    0.00000     -6.27895    0.00000
    7     -1.20746    0.00000     -2.02652    0.00000
    8     -0.24409    0.00000     -1.32053    1.00000
    9     -0.09923    0.00000     -0.92325    0.00000
   10      0.73148    0.00000     -0.11185    0.00000
   11      1.53840    0.00000      0.70525    0.00000
   12      2.17588    0.00000      1.31210    0.00000
   13      2.41179    0.00000      1.66142    0.00000
   14      2.71256    0.00000      1.87018    0.00000
   15      2.83522    0.00000      1.89540    0.00000
   16      3.63680    0.00000      2.81456    0.00000
   17      4.34048    0.00000      3.35208    0.00000
   18      4.39142    0.00000      3.95649    0.00000
   19      5.37277    0.00000      4.58344    0.00000
   20      7.18230    0.00000      6.67849    0.00000
   21      7.43765    0.00000      6.73503    0.00000
   22      8.05487    0.00000      7.27025    0.00000
   23      8.92098    0.00000      8.19118    0.00000
   24     10.19194    0.00000      9.48414    0.00000
   25     10.48933    0.00000      9.59153    0.00000
   26     10.57726    0.00000      9.89421    0.00000
   27     10.75158    0.00000     10.17783    0.00000
   28     10.86607    0.00000     10.39468    0.00000
   29     12.04164    0.00000     11.41950    0.00000
   30     12.43472    0.00000     11.65172    0.00000
   31     15.17167    0.00000     14.80440    0.00000
   32     15.39935    0.00000     14.97058    0.00000
   33     19.22758    0.00000     18.53558    0.00000
   34     20.21882    0.00000     19.46100    0.00000
   35     23.27262    0.00000     22.58851    0.00000
   36     23.43015    0.00000     22.81752    0.00000
   37     23.94460    0.00000     23.10940    0.00000
   38     25.46361    0.00000     24.57139    0.00000
   39     27.78915    0.00000     27.23586    0.00000
   40     30.27335    0.00000     29.62664    0.00000
   41     30.54246    0.00000     29.83499    0.00000
   42     30.77634    0.00000     30.29198    0.00000
   43     32.90955    0.00000     32.45202    0.00000
   44     37.05319    0.00000     35.58728    0.00000
   45     38.07876    0.00000     37.56543    0.00000
   46     39.93037    0.00000     39.24729    0.00000
   47     40.83778    0.00000     39.84742    0.00000
   48     40.97528    0.00000     40.41027    0.00000
   49     43.11635    0.00000     42.61525    0.00000
   50     46.56282    0.00000     46.10620    0.00000
   51     48.57742    0.00000     47.89013    0.00000
   52     51.67640    0.00000     50.72874    0.00000
   53     53.93456    0.00000     53.20040    0.00000
   54     56.72943    0.00000     55.97329    0.00000
   55     64.31865    0.00000     63.57113    0.00000
   56     67.79452    0.00000     66.87522    0.00000
   57     83.16076    0.00000     81.44508    0.00000
   58     83.43070    0.00000     81.55993    0.00000
   59     83.94192    0.00000     83.52223    0.00000
   60     87.47197    0.00000     85.99157    0.00000
   61     90.71431    0.00000     89.95354    0.00000

Fermi level: inf

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

Timing:                                       incl.     excl.
--------------------------------------------------------------------
Basic WFS set positions:                      0.001     0.001   0.0% |
 Redistribute:                                0.001     0.001   0.0% |
Basis functions set positions:                0.111     0.111   0.0% |
LCAO WFS Initialize:                         24.965     0.862   0.3% |
 Density initialized from wave functions:     1.307     0.946   0.3% |
  Calculate density matrix:                   0.000     0.000   0.0% |
  Construct density:                          0.361     0.361   0.1% |
  Symmetrize density:                         0.000     0.000   0.0% |
 Hamiltonian:                                22.795     0.019   0.0% |
  Atomic:                                     0.001     0.001   0.0% |
   XC Correction:                             0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
  Communicate:                                0.533     0.533   0.2% |
  Hartree integrate/restrict:                 0.783     0.783   0.3% |
  Poisson:                                    4.308     0.190   0.1% |
   Communicate from 1D:                       0.684     0.684   0.2% |
   Communicate from 2D:                       0.585     0.585   0.2% |
   Communicate to 1D:                         0.717     0.717   0.3% |
   Communicate to 2D:                         0.778     0.778   0.3% |
   FFT 1D:                                    0.476     0.476   0.2% |
   FFT 2D:                                    0.878     0.878   0.3% |
  XC 3D grid:                                17.038    17.038   6.0% |-|
  vbar:                                       0.114     0.114   0.0% |
P tci:                                        0.001     0.001   0.0% |
Redistribute:                                 0.001     0.001   0.0% |
SCF-cycle:                                  227.035     7.320   2.6% ||
 Density:                                     1.942     0.000   0.0% |
  Atomic density matrices:                    0.101     0.101   0.0% |
  Mix:                                        1.199     1.199   0.4% |
  Multipole moments:                          0.057     0.057   0.0% |
  Normalize:                                  0.030     0.030   0.0% |
  Pseudo density:                             0.555     0.004   0.0% |
   Calculate density matrix:                  0.000     0.000   0.0% |
   Construct density:                         0.550     0.550   0.2% |
   Symmetrize density:                        0.000     0.000   0.0% |
 Direct Minimisation step:                  199.722     0.004   0.0% |
  Broadcast gradients:                        0.000     0.000   0.0% |
  Calculate gradients:                        9.630     0.007   0.0% |
   Construct Gradient Matrix:                 0.046     0.035   0.0% |
    Residual:                                 0.012     0.012   0.0% |
   DenseAtomicCorrection:                     0.001     0.001   0.0% |
   Distribute overlap matrix:                 2.472     2.472   0.9% |
   Potential matrix:                          7.073     7.073   2.5% ||
   Sum over cells:                            0.031     0.031   0.0% |
  Density:                                   17.832     0.001   0.0% |
   Atomic density matrices:                   0.748     0.748   0.3% |
   Mix:                                      10.585    10.585   3.7% ||
   Multipole moments:                         0.477     0.477   0.2% |
   Normalize:                                 0.509     0.509   0.2% |
   Pseudo density:                            5.512     0.054   0.0% |
    Calculate density matrix:                 0.003     0.003   0.0% |
    Construct density:                        5.455     5.455   1.9% ||
    Symmetrize density:                       0.000     0.000   0.0% |
  Get Search Direction:                       0.010     0.010   0.0% |
  Hamiltonian:                              171.199     0.195   0.1% |
   Atomic:                                    0.026     0.026   0.0% |
    XC Correction:                            0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:             0.009     0.009   0.0% |
   Communicate:                               4.304     4.304   1.5% ||
   Hartree integrate/restrict:                6.256     6.256   2.2% ||
   New Kinetic Energy:                        0.276     0.273   0.1% |
    Pseudo part:                              0.003     0.003   0.0% |
   Poisson:                                  31.434     1.382   0.5% |
    Communicate from 1D:                      4.861     4.861   1.7% ||
    Communicate from 2D:                      4.843     4.843   1.7% ||
    Communicate to 1D:                        4.860     4.860   1.7% ||
    Communicate to 2D:                        5.680     5.680   2.0% ||
    FFT 1D:                                   3.332     3.332   1.2% |
    FFT 2D:                                   6.475     6.475   2.3% ||
   XC 3D grid:                              128.049   128.049  45.1% |-----------------|
   vbar:                                      0.650     0.650   0.2% |
  Preconditioning::                           0.006     0.006   0.0% |
  Unitary rotation:                           1.040     0.008   0.0% |
   Broadcast u_nn:                            0.950     0.950   0.3% |
   Calculate projections:                     0.001     0.001   0.0% |
   Pade Approximants:                         0.082     0.082   0.0% |
 Get canonical representation:                1.009     0.001   0.0% |
  Calculate projections:                      0.000     0.000   0.0% |
  DenseAtomicCorrection:                      0.000     0.000   0.0% |
  Diagonalize and rotate:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                  0.268     0.268   0.1% |
  Potential matrix:                           0.718     0.718   0.3% |
  Sum over cells:                             0.001     0.001   0.0% |
 Hamiltonian:                                17.039     0.006   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:                                0.454     0.454   0.2% |
  Hartree integrate/restrict:                 0.656     0.656   0.2% |
  New Kinetic Energy:                         0.038     0.038   0.0% |
   Pseudo part:                               0.000     0.000   0.0% |
  Poisson:                                    3.064     0.154   0.1% |
   Communicate from 1D:                       0.462     0.462   0.2% |
   Communicate from 2D:                       0.435     0.435   0.2% |
   Communicate to 1D:                         0.526     0.526   0.2% |
   Communicate to 2D:                         0.558     0.558   0.2% |
   FFT 1D:                                    0.320     0.320   0.1% |
   FFT 2D:                                    0.611     0.611   0.2% |
  XC 3D grid:                                12.738    12.738   4.5% |-|
  vbar:                                       0.081     0.081   0.0% |
 Orthonormalize:                              0.003     0.000   0.0% |
  Orthonormalize:                             0.003     0.003   0.0% |
ST tci:                                       0.004     0.004   0.0% |
Set symmetry:                                 0.000     0.000   0.0% |
TCI: Evaluate splines:                        4.630     4.630   1.6% ||
mktci:                                        0.003     0.003   0.0% |
Other:                                       26.928    26.928   9.5% |---|
--------------------------------------------------------------------
Total:                                                283.679 100.0%

Memory usage: 754.06 MiB
Date: Wed Aug  9 02:21:42 2023
