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

User:   aes38@compute-54
Date:   Wed Aug 16 15:50:34 2023
Arch:   x86_64
Pid:    593144
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/secondext
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: {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: 457.13 MiB
  Calculator: 341.18 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: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 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: 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: 1904.87 MiB
  Calculator: 341.18 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: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 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: 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 15:57:59   -15.471488  +0.08  -3.84    -2.0000
iter:   2 16:00:26   -15.732943  -0.69  -3.42    -2.0000
iter:   3 16:02:56   -15.773711  -1.08  -4.12c   -2.0000
iter:   4 16:05:29   -15.807049  -0.59  -3.73    -2.0000
iter:   5 16:07:41   -15.791302  +0.10  -4.15c   -2.0000
iter:   6 16:10:12   -15.834593  -0.84  -5.33c   -2.0000
iter:   7 16:12:42   -15.841461  -1.11  -5.11c   -2.0000
iter:   8 16:15:11   -15.838625  +0.24  -4.79c   -2.0000
iter:   9 16:17:42   -15.790142  +1.13  -4.71c   -2.0000
iter:  10 16:20:12   -15.847872  -0.84  -3.68    -2.0000
iter:  11 16:21:46   -15.848822  -2.14  -4.00c   -2.0000
iter:  12 16:23:40   -15.847948c -0.43  -4.25c   -2.0000
iter:  13 16:25:33   -15.848022c -0.34  -4.34c   -2.0000
iter:  14 16:27:27   -15.831202  +0.62  -3.86    -2.0000
iter:  15 16:29:20   -15.850242  -1.89  -4.34c   -2.0000
iter:  16 16:30:54   -15.850375  -3.05  -4.62c   -2.0000
iter:  17 16:32:48   -15.850304c -1.32  -4.93c   -2.0000
iter:  18 16:34:40   -15.848928c -0.42  -4.91c   -2.0000
iter:  19 16:36:14   -15.850507c -2.54  -4.57c   -2.0000
iter:  20 16:37:48   -15.850521c -3.26  -4.99c   -2.0000
iter:  21 16:39:23   -15.850524c -2.73  -4.11c   -2.0000
iter:  22 16:40:57   -15.850478c -1.88  -4.51c   -2.0000
iter:  23 16:41:55   -15.850530c -3.01  -4.76c   -2.0000
iter:  24 16:42:53   -15.850534c -4.09  -4.73c   -2.0000
iter:  25 16:43:52   -15.850533c -3.29  -4.52c   -2.0000
iter:  26 16:44:50   -15.850532c -3.02  -4.47c   -2.0000
iter:  27 16:45:48   -15.850531c -2.91  -4.43c   -2.0000
iter:  28 16:46:47   -15.850536c -4.70  -4.89c   -2.0000
iter:  29 16:47:45   -15.850537c -4.74  -5.25c   -2.0000
iter:  30 16:48:42   -15.850536c -4.06  -4.85c   -2.0000
iter:  31 16:49:40   -15.850535c -3.41  -4.76c   -2.0000
iter:  32 16:50:57   -15.850537c -5.34  -4.67c   -2.0000
iter:  33 16:51:56   -15.850537c -5.64  -5.64c   -2.0000
iter:  34 16:52:54   -15.850537c -4.85  -5.08c   -2.0000
iter:  35 16:53:53   -15.850537c -4.05  -5.52c   -2.0000
iter:  36 16:54:51   -15.850537c -5.54  -5.81c   -2.0000
iter:  37 16:55:49   -15.850537c -7.32  -6.24c   -2.0000
iter:  38 16:56:46   -15.850537c -5.64  -5.79c   -2.0000
iter:  39 16:57:45   -15.850537c -5.62  -5.87c   -2.0000
iter:  40 16:58:43   -15.850537c -4.48  -5.55c   -2.0000
iter:  41 16:59:40   -15.850537c -6.77  -5.97c   -2.0000
iter:  42 17:00:38   -15.850537c -7.48c -6.55c   -2.0000

Occupied states converged after 132 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:01:00  -15.791434     2.3e+00
iter:   2  17:01:25  -15.882047     4.8e+00
iter:   3  17:01:52  -15.901676     5.8e+00
iter:   4  17:02:19  -15.902373     3.9e+00
iter:   5  17:02:45  -15.878823     4.1e+01
iter:   6  17:03:11  -15.857407     3.4e+01
iter:   7  17:03:38  -15.899663     2.2e+00
iter:   8  17:04:05  -15.917359     4.2e+00
iter:   9  17:04:33  -15.924975     5.4e+00
iter:  10  17:05:01  -15.918795     1.5e+01
iter:  11  17:05:26  -15.922855     3.9e+00
iter:  12  17:05:53  -15.918338     6.6e+00
iter:  13  17:06:19  -15.902701     5.6e+01
iter:  14  17:06:45  -15.922008     1.6e+01
iter:  15  17:07:12  -15.924060     9.8e+00
iter:  16  17:07:39  -15.923410     1.3e+00
iter:  17  17:08:06  -15.906053     5.3e+01
iter:  18  17:08:33  -15.925478     2.8e+00
iter:  19  17:08:59  -15.926996     5.9e-01
iter:  20  17:09:26  -15.927112     1.1e+00
iter:  21  17:09:52  -15.927006     1.8e+00
iter:  22  17:10:19  -15.908221     5.3e+01
iter:  23  17:10:45  -15.927316     1.9e+00
iter:  24  17:11:11  -15.928575     1.3e-01
iter:  25  17:11:38  -15.928859     6.0e-01
iter:  26  17:12:05  -15.928051     1.9e+00
iter:  27  17:12:32  -15.927657     2.8e-01
iter:  28  17:12:59  -15.928030     1.0e-01
iter:  29  17:13:26  -15.928210     5.8e-02
iter:  30  17:13:52  -15.928258     3.0e-02
iter:  31  17:14:19  -15.926352     5.9e+00
iter:  32  17:14:46  -15.928509     1.1e-01
iter:  33  17:15:12  -15.928739     3.2e-02
iter:  34  17:15:40  -15.928932     1.2e-01
iter:  35  17:16:06  -15.929008     4.0e-02
iter:  36  17:16:33  -15.929015     1.7e-02
iter:  37  17:17:00  -15.928992     4.6e-03
iter:  38  17:17:27  -15.928918     9.3e-03
iter:  39  17:17:54  -15.928800     7.3e-02
iter:  40  17:18:20  -15.928191     1.2e+00
iter:  41  17:18:47  -15.928704     1.0e-02
iter:  42  17:19:13  -15.928734     1.9e-03
iter:  43  17:19:40  -15.928796     2.7e-02
iter:  44  17:20:06  -15.928800     1.5e-01
iter:  45  17:20:34  -15.928853     3.3e-02
iter:  46  17:21:00  -15.928896     4.3e-03
iter:  47  17:21:27  -15.928922     6.9e-03
iter:  48  17:21:53  -15.928881     1.5e-01
iter:  49  17:22:20  -15.928926     6.1e-03
iter:  50  17:22:46  -15.928915     2.6e-03
iter:  51  17:23:13  -15.928889     7.4e-03
iter:  52  17:23:39  -15.928828     1.1e-01
iter:  53  17:24:09  -15.928857     1.8e-02
iter:  54  17:24:56  -15.928866     9.5e-04
iter:  55  17:25:26  -15.928865     5.4e-03
iter:  56  17:25:52  -15.928880     2.8e-02
iter:  57  17:26:19  -15.928907     2.4e-02
iter:  58  17:26:46  -15.928918     1.4e-03
iter:  59  17:27:14  -15.928920     8.9e-04
iter:  60  17:27:41  -15.928927     1.1e-03
iter:  61  17:28:07  -15.928910     2.6e-02
iter:  62  17:28:33  -15.928919     2.8e-03
iter:  63  17:29:00  -15.928916     1.6e-04

Unoccupied orbitals converged after 63 iterations

Converged after 42 iterations.

Dipole moment: (0.000000, 0.000000, 0.522440) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.478182)
   1 C  ( 0.000000,  0.000000, -0.068314)
   2 H  ( 0.000000,  0.000000, -0.078996)
   3 H  ( 0.000000,  0.000000, -0.078996)

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

Kinetic:        +19.685390
Potential:      -22.074661
External:        +0.000000
XC:             -13.833107
Entropy (-ST):   +0.000000
Local:           +0.371841
SIC:             +0.000000
--------------------------
Free energy:    -15.850537
Extrapolated:   -15.850537

Spin contamination: 0.027182 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.12508    1.00000    -31.95218    1.00000
    1    -18.75674    1.00000    -19.53827    1.00000
    2    -15.37839    1.00000    -16.61920    1.00000
    3    -15.08035    1.00000    -15.69554    1.00000
    4    -14.12455    1.00000    -14.51603    1.00000
    5     -9.62446    0.00000    -11.64841    1.00000
    6     -6.00515    0.00000     -6.32637    0.00000
    7     -0.99573    0.00000     -2.15064    1.00000
    8     -0.37809    0.00000     -1.21900    0.00000
    9      0.03709    0.00000     -1.15403    0.00000
   10      0.15293    0.00000     -0.65235    0.00000
   11      0.40638    0.00000     -0.31254    0.00000
   12      0.57778    0.00000      0.02427    0.00000
   13      0.64133    0.00000      0.09137    0.00000
   14      0.75107    0.00000      0.10649    0.00000
   15      0.75379    0.00000      0.24835    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.179     1.179   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                12.726     0.030   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:                                0.328     0.328   0.0% |
 Hartree integrate/restrict:                 0.506     0.506   0.0% |
 Poisson:                                    2.628     0.121   0.0% |
  Communicate from 1D:                       0.350     0.350   0.0% |
  Communicate from 2D:                       0.339     0.339   0.0% |
  Communicate to 1D:                         0.381     0.381   0.0% |
  Communicate to 2D:                         0.551     0.551   0.0% |
  FFT 1D:                                    0.334     0.334   0.0% |
  FFT 2D:                                    0.554     0.554   0.0% |
 XC 3D grid:                                 9.145     9.145   0.2% |
 vbar:                                       0.087     0.087   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5826.592    11.528   0.2% |
 Apply hamiltonian:                          3.832     3.832   0.1% |
 Direct Minimisation step:                5790.025   291.816   4.9% |-|
  Get Search Direction:                   2633.137  2633.137  44.3% |-----------------|
  Gradient unoccupied orbitals:            319.537   108.493   1.8% ||
   Apply hamiltonian:                      163.989   163.989   2.8% ||
   Orthonormalize:                          47.055     0.084   0.0% |
    calc_s_matrix:                          10.872    10.872   0.2% |
    inverse-cholesky:                       11.729    11.729   0.2% |
    projections:                             0.209     0.209   0.0% |
    rotate_psi_s:                           24.161    24.161   0.4% |
  Inner loop:                             2514.163   151.202   2.5% ||
   Energy and gradients:                   604.862    22.245   0.4% |
    Unitary gradients:                      42.917    42.917   0.7% |
    e/g grid calculations:                 539.700    25.401   0.4% |
     Apply hamiltonian:                    514.299   514.299   8.7% |--|
   Unitary matrix:                           0.308     0.308   0.0% |
   Update Kohn-Sham energy:               1757.790     0.460   0.0% |
    Density:                               121.318     0.023   0.0% |
     Atomic density matrices:               18.164    18.164   0.3% |
     Mix:                                   81.116    81.116   1.4% ||
     Multipole moments:                      4.151     4.151   0.1% |
     Pseudo density:                        17.864    17.860   0.3% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                          1636.013     1.601   0.0% |
     Atomic:                                 0.054     0.053   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.252     0.252   0.0% |
     Communicate:                           35.697    35.697   0.6% |
     Hartree integrate/restrict:            51.241    51.241   0.9% |
     New Kinetic Energy:                   196.146   196.146   3.3% ||
     Poisson:                              244.271    10.941   0.2% |
      Communicate from 1D:                  39.447    39.447   0.7% |
      Communicate from 2D:                  36.289    36.289   0.6% |
      Communicate to 1D:                    35.716    35.716   0.6% |
      Communicate to 2D:                    44.824    44.824   0.8% |
      FFT 1D:                               26.619    26.619   0.4% |
      FFT 2D:                               50.434    50.434   0.8% |
     XC 3D grid:                          1101.987  1101.987  18.5% |------|
     vbar:                                   4.765     4.765   0.1% |
  Orthonormalize:                           31.372     0.037   0.0% |
   calc_s_matrix:                            6.921     6.921   0.1% |
   inverse-cholesky:                         8.974     8.974   0.2% |
   projections:                              0.125     0.125   0.0% |
   rotate_psi_s:                            15.315    15.315   0.3% |
 Inner loop:                                19.968     1.899   0.0% |
  Energy and gradients:                      4.586     0.223   0.0% |
   Unitary gradients:                        0.318     0.318   0.0% |
   e/g grid calculations:                    4.045     0.136   0.0% |
    Apply hamiltonian:                       3.909     3.909   0.1% |
  Unitary matrix:                            0.021     0.021   0.0% |
  Update Kohn-Sham energy:                  13.461     0.001   0.0% |
   Density:                                  0.994     0.000   0.0% |
    Atomic density matrices:                 0.194     0.194   0.0% |
    Mix:                                     0.664     0.664   0.0% |
    Multipole moments:                       0.002     0.002   0.0% |
    Pseudo density:                          0.134     0.134   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             12.467     0.021   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:                             0.272     0.272   0.0% |
    Hartree integrate/restrict:              0.460     0.460   0.0% |
    New Kinetic Energy:                      1.402     1.402   0.0% |
    Poisson:                                 1.898     0.083   0.0% |
     Communicate from 1D:                    0.282     0.282   0.0% |
     Communicate from 2D:                    0.245     0.245   0.0% |
     Communicate to 1D:                      0.261     0.261   0.0% |
     Communicate to 2D:                      0.409     0.409   0.0% |
     FFT 1D:                                 0.223     0.223   0.0% |
     FFT 2D:                                 0.396     0.396   0.0% |
    XC 3D grid:                              8.380     8.380   0.1% |
    vbar:                                    0.033     0.033   0.0% |
 Orthonormalize:                             1.239     0.000   0.0% |
  Orthonormalize:                            1.239     0.000   0.0% |
   calc_s_matrix:                            0.195     0.195   0.0% |
   inverse-cholesky:                         0.442     0.442   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.600     0.600   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     103.087   103.087   1.7% ||
-------------------------------------------------------------------
Total:                                              5943.584 100.0%

Memory usage: 5.18 GiB
Date: Wed Aug 16 17:29:38 2023
