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

User:   aes38@compute-54
Date:   Wed Aug 16 15:50:34 2023
Arch:   x86_64
Pid:    593147
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/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: {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: 453.83 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: 1902.23 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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 15:59:39   -14.492972  +0.13  -4.30c   -2.0000
iter:   2 16:03:20   -14.791575  -0.65  -4.26c   -2.0000
iter:   3 16:07:10   -14.843181  -1.00  -5.19c   -2.0000
iter:   4 16:11:18   -14.900729  -0.51  -4.82c   -2.0000
iter:   5 16:14:45   -14.840379  +0.49  -4.75c   -2.0000
iter:   6 16:18:31   -14.952412  -0.63  -4.39c   -2.0000
iter:   7 16:22:14   -14.966401  -1.14  -4.14c   -2.0000
iter:   8 16:25:59   -14.968586  +0.12  -4.28c   -2.0000
iter:   9 16:29:45   -14.827188  +1.54  -4.67c   -2.0000
iter:  10 16:33:09   -14.976568  -0.66  -4.39c   -2.0000
iter:  11 16:35:03   -14.977808  -1.77  -4.54c   -2.0000
iter:  12 16:37:34   -14.977948c -0.76  -4.37c   -2.0000
iter:  13 16:39:44   -14.977804c -0.54  -4.78c   -2.0000
iter:  14 16:42:14   -14.967639  +0.42  -4.47c   -2.0000
iter:  15 16:44:25   -14.979413  -1.90  -4.98c   -2.0000
iter:  16 16:46:17   -14.979519  -2.60  -4.23c   -2.0000
iter:  17 16:48:29   -14.979396c -1.23  -4.26c   -2.0000
iter:  18 16:50:22   -14.978307c -0.49  -4.45c   -2.0000
iter:  19 16:52:16   -14.979603c -1.81  -4.37c   -2.0000
iter:  20 16:54:29   -14.979678c -3.28  -4.40c   -2.0000
iter:  21 16:56:22   -14.979667c -2.16  -4.27c   -2.0000
iter:  22 16:58:33   -14.979673c -2.12  -4.81c   -2.0000
iter:  23 17:00:26   -14.979123c -0.86  -4.32c   -2.0000
iter:  24 17:02:19   -14.979712c -3.09  -4.72c   -2.0000
iter:  25 17:03:15   -14.979718c -4.06  -4.50c   -2.0000
iter:  26 17:05:07   -14.979717c -2.85  -4.36c   -2.0000
iter:  27 17:06:59   -14.979677c -1.95  -4.97c   -2.0000
iter:  28 17:07:57   -14.979725c -3.84  -4.42c   -2.0000
iter:  29 17:08:54   -14.979726c -4.61  -4.99c   -2.0000
iter:  30 17:10:29   -14.979726c -3.82  -4.82c   -2.0000
iter:  31 17:11:27   -14.979723c -3.13  -4.67c   -2.0000
iter:  32 17:12:24   -14.979726c -4.63  -5.21c   -2.0000
iter:  33 17:13:23   -14.979727c -5.40  -5.38c   -2.0000
iter:  34 17:14:22   -14.979727c -4.47  -5.08c   -2.0000
iter:  35 17:15:19   -14.979726c -3.87  -5.05c   -2.0000
iter:  36 17:16:16   -14.979727c -4.97  -5.12c   -2.0000
iter:  37 17:17:13   -14.979727c -5.83  -5.67c   -2.0000
iter:  38 17:18:11   -14.979727c -5.84  -5.40c   -2.0000
iter:  39 17:19:10   -14.979727c -4.61  -5.37c   -2.0000
iter:  40 17:20:07   -14.979727c -5.22  -5.51c   -2.0000
iter:  41 17:21:42   -14.979727c -5.30  -4.06c   -2.0000
iter:  42 17:23:34   -14.979723c -3.16  -5.31c   -2.0000
iter:  43 17:26:43   -14.979727c -4.32  -5.01c   -2.0000
iter:  44 17:27:42   -14.979727c -4.17  -4.92c   -2.0000
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iter: 550 02:34:19   -14.979482c -2.25  -2.95    -2.0000
iter: 551 02:34:51   -14.979834c -1.21  -3.26    -2.0000
iter: 552 02:35:25   -14.979784c -1.21  -3.44    -2.0000
iter: 553 02:36:05   -14.979473c -1.22  -3.84    -2.0000
iter: 554 02:36:45   -14.979755c -1.20  -4.13c   -2.0000
iter: 555 02:37:27   -14.979505c -1.21  -3.13    -2.0000
iter: 556 02:38:07   -14.979778c -1.20  -3.04    -2.0000
iter: 557 02:38:55   -14.979543c -1.21  -3.53    -2.0000
iter: 558 02:39:41   -14.979809c -1.20  -3.60    -2.0000
iter: 559 02:40:22   -14.979575c -1.22  -3.47    -2.0000
iter: 560 02:41:02   -14.979828c -1.20  -3.15    -2.0000
iter: 561 02:41:43   -14.979611c -1.22  -3.65    -2.0000
iter: 562 02:42:17   -14.979846c -1.20  -3.43    -2.0000
iter: 563 02:42:52   -14.979620c -1.22  -3.64    -2.0000
iter: 564 02:43:26   -14.979870c -1.21  -3.49    -2.0000
iter: 565 02:44:01   -14.979657c -1.22  -4.03c   -2.0000
iter: 566 02:44:36   -14.979890c -1.21  -3.20    -2.0000
iter: 567 02:45:09   -14.979677c -2.32  -4.25c   -2.0000
iter: 568 02:45:42   -14.979957c -1.21  -2.58    -2.0000
iter: 569 02:46:34   -14.979948c -1.22  -3.45    -2.0000
iter: 570 02:47:12   -14.979756c -2.42  -4.16c   -2.0000
iter: 571 02:47:44   -14.979978c -1.22  -2.05    -2.0000
iter: 572 02:48:32   -14.980022c -1.24  -2.71    -2.0000
iter: 573 02:49:05   -14.980235c -2.52  -2.64    -2.0000
iter: 574 02:49:40   -14.980103c -2.48  -2.65    -2.0000
iter: 575 02:50:13   -14.980019c -2.79  -2.65    -2.0000
iter: 576 02:51:07   -14.979946c -2.37  -2.93    -2.0000
iter: 577 02:51:39   -14.980019c -1.24  -3.24    -2.0000
iter: 578 02:52:14   -14.980030c -3.10  -4.34c   -2.0000
iter: 579 02:52:21   -14.980047c -3.14  -4.61c   -2.0000
iter: 580 02:52:52   -14.978491c -1.61  -3.26    -2.0000
iter: 581 02:53:19   -14.979976c -2.68  -3.16    -2.0000
iter: 582 02:53:51   -14.979626c -1.15  -3.03    -2.0000
iter: 583 02:54:31   -14.979379c -1.19  -2.67    -2.0000
iter: 584 02:55:18   -14.979997c -1.20  -3.07    -2.0000
iter: 585 02:55:59   -14.979764c -1.22  -3.82    -2.0000
iter: 586 02:56:35   -14.979994c -1.20  -3.39    -2.0000
iter: 587 02:57:11   -14.979718c -1.21  -3.48    -2.0000
iter: 588 02:57:52   -14.980043c -2.43  -3.39    -2.0000
iter: 589 02:58:22   -14.980094c -3.13  -3.60    -2.0000
iter: 590 02:58:56   -14.980153c -1.24  -2.14    -2.0000
iter: 591 02:59:44   -14.980141c -3.31  -2.80    -2.0000
iter: 592 03:00:10   -14.980153c -4.07  -3.29    -2.0000
iter: 593 03:00:26   -14.980168c -4.10  -3.38    -2.0000
iter: 594 03:00:58   -14.980665c -1.17  -1.79    -2.0000
iter: 595 03:01:32   -14.980550c -2.15  -2.64    -2.0000
iter: 596 03:02:06   -14.980165c -2.52  -2.67    -2.0000
iter: 597 03:02:55   -14.980036c -1.16  -3.47    -2.0000
iter: 598 03:03:45   -14.979254c -1.20  -1.96    -2.0000
iter: 599 03:04:36   -14.980404c -1.23  -4.06c   -2.0000
iter: 600 03:04:57   -14.980449c -3.42  -2.65    -2.0000
iter: 601 03:05:13   -14.980493c -1.96  -4.25c   -2.0000
iter: 602 03:05:46   -14.981856c -1.20  -1.79    -2.0000
iter: 603 03:06:20   -14.980803c -2.07  -2.63    -2.0000
iter: 604 03:07:18   -14.980270c -1.14  -2.92    -2.0000
iter: 605 03:08:08   -14.982392c -1.20  -1.78    -2.0000
iter: 606 03:08:44   -14.981118c -2.07  -3.04    -2.0000
iter: 607 03:09:25   -14.980810c -3.04  -2.96    -2.0000
iter: 608 03:09:36   -14.980849c -3.03  -4.07c   -2.0000
iter: 609 03:10:04   -14.979838c -1.34  -3.23    -2.0000
iter: 610 03:10:35   -14.980970c -2.34  -3.11    -2.0000
iter: 611 03:11:08   -14.981125c -1.18  -1.81    -2.0000
iter: 612 03:11:43   -14.984284c -1.54  -2.96    -2.0000
iter: 613 03:12:34   -14.981183c -2.42  -2.99    -2.0000
iter: 614 03:13:07   -14.981192c -1.15  -3.05    -2.0000
iter: 615 03:13:43   -14.980537c -1.22  -2.66    -2.0000
iter: 616 03:14:24   -14.981384c -3.09  -3.01    -2.0000
iter: 617 03:14:46   -14.981444c -3.42  -3.97    -2.0000
iter: 618 03:15:20   -14.981950c -1.18  -1.79    -2.0000
iter: 619 03:15:55   -14.981738c -2.20  -2.64    -2.0000
iter: 620 03:16:31   -14.982201c -2.03  -2.65    -2.0000
iter: 621 03:17:06   -14.983234c -1.98  -2.54    -2.0000
iter: 622 03:17:41   -14.981742c -1.96  -2.62    -2.0000
iter: 623 03:18:32   -14.981625c -1.22  -2.92    -2.0000
iter: 624 03:19:28   -14.981666c -2.82  -2.70    -2.0000
iter: 625 03:19:53   -14.981727c -2.87  -3.79    -2.0000
iter: 626 03:20:27   -14.981152c -1.17  -3.27    -2.0000
iter: 627 03:21:03   -14.982850c -1.23  -3.44    -2.0000
iter: 628 03:21:30   -14.983424c -2.15  -3.44    -2.0000
iter: 629 03:22:03   -14.983887c -0.90  -2.76    -2.0000
iter: 630 03:22:27   -14.984629c -1.70  -3.39    -2.0000
iter: 631 03:22:49   -14.984990c -1.40  -3.30    -2.0000
iter: 632 03:23:17   -14.983859c -0.41  -2.66    -2.0000
iter: 633 03:23:50   -14.985879c -0.92  -3.09    -2.0000
iter: 634 03:24:16   -14.987998c -1.39  -3.61    -2.0000
iter: 635 03:24:41   -14.989091c -0.75  -2.76    -2.0000
iter: 636 03:25:06   -14.987762c -0.26  -3.81    -2.0000
iter: 637 03:25:29   -14.990846c -1.15  -2.95    -2.0000
iter: 638 03:25:57   -14.978993  +0.66  -3.84    -2.0000
iter: 639 03:26:27   -14.921659  +1.15  -3.89    -2.0000
iter: 640 03:26:47   -14.961113  +1.11  -4.19c   -2.0000
iter: 641 03:27:12   -14.887353  +1.53  -4.88c   -2.0000
iter: 642 03:27:37   -15.024657  +0.45  -4.62c   -2.0000
iter: 643 03:28:03   -15.038711  -0.91  -4.52c   -2.0000
iter: 644 03:28:25   -15.042531  -0.89  -4.75c   -2.0000
iter: 645 03:28:50   -15.024194  +0.73  -4.30c   -2.0000
iter: 646 03:29:19   -15.038814  -0.22  -5.14c   -2.0000
iter: 647 03:29:47   -15.024765  +0.64  -5.04c   -2.0000
iter: 648 03:30:12   -15.028757  +0.16  -4.58c   -2.0000
iter: 649 03:30:38   -15.048083  -0.35  -4.55c   -2.0000
iter: 650 03:31:07   -15.015794  +0.23  -4.64c   -2.0000
iter: 651 03:31:32   -15.048213  -0.58  -4.55c   -2.0000
iter: 652 03:31:57   -15.053124  -1.09  -4.64c   -2.0000
iter: 653 03:32:14   -15.053175c -1.00  -4.59c   -2.0000
iter: 654 03:32:36   -15.053501c -1.19  -4.05c   -2.0000
iter: 655 03:32:59   -15.053491c -1.03  -3.23    -2.0000
iter: 656 03:33:24   -15.052849c -0.54  -5.13c   -2.0000
iter: 657 03:33:46   -15.053744c -0.92  -5.36c   -2.0000
iter: 658 03:34:06   -15.054001c -1.08  -4.98c   -2.0000
iter: 659 03:34:25   -15.054392c -1.65  -4.74c   -2.0000
iter: 660 03:34:45   -15.054236c -1.21  -4.43c   -2.0000
iter: 661 03:35:05   -15.050252c -0.01  -4.71c   -2.0000
iter: 662 03:35:24   -15.053774c -0.65  -4.91c   -2.0000
iter: 663 03:35:44   -15.054919c -2.73  -4.67c   -2.0000
iter: 664 03:35:58   -15.054965c -2.19  -3.39    -2.0000
iter: 665 03:36:17   -15.054452c -0.77  -4.76c   -2.0000
iter: 666 03:36:37   -15.054757c -0.95  -4.74c   -2.0000
iter: 667 03:36:56   -15.053888c -0.48  -4.68c   -2.0000
iter: 668 03:37:13   -15.055072c -1.01  -5.04c   -2.0000
iter: 669 03:37:33   -15.055662c -1.90  -4.74c   -2.0000
iter: 670 03:37:55   -15.055416c -1.02  -3.47    -2.0000
iter: 671 03:38:15   -15.055585c -1.09  -4.59c   -2.0000
iter: 672 03:38:40   -15.055180c -0.96  -5.51c   -2.0000
iter: 673 03:39:05   -15.053112c -0.49  -5.32c   -2.0000
iter: 674 03:39:28   -15.053173c -0.31  -4.70c   -2.0000
iter: 675 03:39:54   -15.055354c -0.72  -4.58c   -2.0000
iter: 676 03:40:22   -15.055943c -1.33  -4.68c   -2.0000
iter: 677 03:40:41   -15.054784c -0.48  -4.64c   -2.0000
iter: 678 03:41:01   -15.056037c -1.18  -4.52c   -2.0000
iter: 679 03:41:18   -15.056267c -1.77  -5.10c   -2.0000
iter: 680 03:41:34   -15.056318c -2.17  -4.69c   -2.0000
iter: 681 03:41:51   -15.056328c -2.22  -4.74c   -2.0000
iter: 682 03:42:05   -15.056326c -2.06  -3.56    -2.0000
iter: 683 03:42:27   -15.056365c -2.33  -4.92c   -2.0000
iter: 684 03:42:47   -15.055051c -0.52  -4.80c   -2.0000
iter: 685 03:43:04   -15.056361c -2.06  -4.57c   -2.0000
iter: 686 03:43:18   -15.056395c -2.87  -4.66c   -2.0000
iter: 687 03:43:32   -15.056402c -3.76  -4.15c   -2.0000
iter: 688 03:43:46   -15.056402c -3.42  -4.66c   -2.0000
iter: 689 03:44:00   -15.056395c -2.67  -4.05c   -2.0000
iter: 690 03:44:13   -15.056402c -3.21  -4.65c   -2.0000
iter: 691 03:44:25   -15.056404c -3.90  -4.80c   -2.0000
iter: 692 03:44:39   -15.056405c -4.42  -4.81c   -2.0000
iter: 693 03:44:52   -15.056404c -3.55  -4.45c   -2.0000
iter: 694 03:45:06   -15.056404c -3.51  -4.22c   -2.0000
iter: 695 03:45:20   -15.056404c -3.58  -4.28c   -2.0000
iter: 696 03:45:34   -15.056406c -4.74  -4.61c   -2.0000
iter: 697 03:45:48   -15.056406c -4.59  -4.60c   -2.0000
iter: 698 03:46:02   -15.056406c -5.05  -4.90c   -2.0000
iter: 699 03:46:10   -15.056406c -4.44  -4.77c   -2.0000
iter: 700 03:46:24   -15.056404c -3.39  -5.13c   -2.0000
iter: 701 03:46:33   -15.056406c -4.96  -5.18c   -2.0000
iter: 702 03:46:41   -15.056406c -6.04  -5.65c   -2.0000
iter: 703 03:46:49   -15.056406c -5.20  -5.12c   -2.0000
iter: 704 03:47:03   -15.056406c -4.54  -5.67c   -2.0000
iter: 705 03:47:11   -15.056406c -4.69  -5.36c   -2.0000
iter: 706 03:47:25   -15.056406c -4.68  -5.54c   -2.0000
iter: 707 03:47:36   -15.056406c -4.71  -4.77c   -2.0000
iter: 708 03:47:45   -15.056406c -4.87  -5.67c   -2.0000
iter: 709 03:47:53   -15.056406c -5.74  -5.26c   -2.0000
iter: 710 03:48:01   -15.056406c -6.29  -5.68c   -2.0000
iter: 711 03:48:09   -15.056406c -6.37  -5.22c   -2.0000
iter: 712 03:48:23   -15.056406c -5.48  -5.23c   -2.0000
iter: 713 03:48:32   -15.056406c -6.10  -5.71c   -2.0000
iter: 714 03:48:40   -15.056406c -5.93  -5.52c   -2.0000
iter: 715 03:48:48   -15.056406c -6.46  -5.61c   -2.0000
iter: 716 03:48:56   -15.056406c -6.14  -5.67c   -2.0000
iter: 717 03:49:05   -15.056406c -4.74  -5.45c   -2.0000
iter: 718 03:49:13   -15.056406c -5.92  -6.07c   -2.0000
iter: 719 03:49:21   -15.056406c -7.63c -6.29c   -2.0000

Occupied states converged after 375 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:49:23  -11.953782     1.9e+01
iter:   2  03:49:26  -11.971684     1.8e+02
iter:   3  03:49:30  -11.851811     5.0e+02
iter:   4  03:49:33  -11.558112     8.8e+02
iter:   5  03:49:36  -11.369738     1.3e+01
iter:   6  03:49:40  -11.582104     8.3e+02
iter:   7  03:49:43  -11.923507     3.1e+02
iter:   8  03:49:46  -11.753299     4.9e+02
iter:   9  03:49:50  -11.778532     1.7e+02
iter:  10  03:49:53  -11.874746     2.7e+02
iter:  11  03:49:56  -11.979545     3.6e+02
iter:  12  03:50:00  -11.941462     4.7e+02
iter:  13  03:50:03  -11.644556     1.0e+03
iter:  14  03:50:06  -11.994099     3.5e+02
iter:  15  03:50:10  -12.021701     2.7e+02
iter:  16  03:50:13  -12.063990     8.8e+01
iter:  17  03:50:16  -12.058012     4.5e+01
iter:  18  03:50:20  -12.038056     4.6e+01
iter:  19  03:50:23  -12.095066     1.0e+01
iter:  20  03:50:26  -12.077457     3.5e+01
iter:  21  03:50:29  -12.076645     2.9e+01
iter:  22  03:50:33  -12.090109     3.2e+01
iter:  23  03:50:36  -12.115142     7.7e+00
iter:  24  03:50:39  -12.100321     2.9e+01
iter:  25  03:50:43  -12.095490     2.9e+01
iter:  26  03:50:46  -12.095063     9.2e+01
iter:  27  03:50:49  -12.124318     1.7e+01
iter:  28  03:50:52  -12.134602     8.5e+00
iter:  29  03:50:56  -12.137510     3.6e+00
iter:  30  03:50:59  -12.141126     4.0e+00
iter:  31  03:51:02  -12.140479     5.4e+00
iter:  32  03:51:06  -12.140662     1.4e+00
iter:  33  03:51:09  -12.141631     1.0e+00
iter:  34  03:51:12  -12.143565     5.4e-01
iter:  35  03:51:15  -12.142156     2.3e+00
iter:  36  03:51:19  -12.140885     3.5e+00
iter:  37  03:51:22  -12.139043     6.1e+00
iter:  38  03:51:25  -12.142552     1.4e+00
iter:  39  03:51:28  -12.143836     1.8e+00
iter:  40  03:51:32  -12.145115     7.3e-01
iter:  41  03:51:35  -12.145217     1.9e+00
iter:  42  03:51:38  -12.145050     6.5e-01
iter:  43  03:51:42  -12.145968     2.5e-01
iter:  44  03:51:45  -12.146400     3.2e-02
iter:  45  03:51:48  -12.146169     4.4e-01
iter:  46  03:51:52  -12.145998     7.6e-01
iter:  47  03:51:55  -12.146283     1.1e-01
iter:  48  03:51:58  -12.146414     7.2e-03
iter:  49  03:52:02  -12.146294     8.7e-02
iter:  50  03:52:05  -12.146154     4.3e-02
iter:  51  03:52:08  -12.145814     2.2e-01
iter:  52  03:52:12  -12.146007     4.6e-02
iter:  53  03:52:15  -12.145938     7.1e-02
iter:  54  03:52:18  -12.145892     3.2e-02
iter:  55  03:52:22  -12.145471     6.9e-01
iter:  56  03:52:25  -12.145934     4.4e-02
iter:  57  03:52:28  -12.146035     4.9e-02
iter:  58  03:52:31  -12.145999     1.4e-02
iter:  59  03:52:35  -12.145949     6.0e-02
iter:  60  03:52:38  -12.146023     2.0e-02
iter:  61  03:52:41  -12.146036     1.4e-02
iter:  62  03:52:44  -12.146012     1.7e-02
iter:  63  03:52:48  -12.145858     1.6e-01
iter:  64  03:52:51  -12.145977     9.9e-03
iter:  65  03:52:54  -12.146007     3.3e-02
iter:  66  03:52:58  -12.145965     1.5e-02
iter:  67  03:53:01  -12.145885     5.0e-02
iter:  68  03:53:04  -12.145909     2.3e-02
iter:  69  03:53:07  -12.145899     2.8e-02
iter:  70  03:53:11  -12.145829     6.0e-02
iter:  71  03:53:14  -12.145526     2.6e-01
iter:  72  03:53:17  -12.145663     2.4e-02
iter:  73  03:53:21  -12.145673     8.2e-02
iter:  74  03:53:24  -12.145610     3.3e-02
iter:  75  03:53:27  -12.145259     2.0e-01
iter:  76  03:53:30  -12.145256     9.2e-02
iter:  77  03:53:34  -12.145186     1.3e-01
iter:  78  03:53:37  -12.145006     1.2e-01
iter:  79  03:53:40  -12.144175     5.9e-01
iter:  80  03:53:44  -12.143648     3.9e-01
iter:  81  03:53:47  -12.140976     2.7e+00
iter:  82  03:53:50  -12.140061     4.0e-01
iter:  83  03:53:54  -12.139748     1.5e+00
iter:  84  03:53:57  -12.138231     1.9e+00
iter:  85  03:54:00  -12.140271     5.9e-01
iter:  86  03:54:03  -12.140605     6.2e-01
iter:  87  03:54:07  -12.139232     9.0e-01
iter:  88  03:54:10  -12.139927     2.7e+00
iter:  89  03:54:13  -12.141252     4.1e-01
iter:  90  03:54:17  -12.141920     1.1e-01
iter:  91  03:54:20  -12.142358     2.5e-02
iter:  92  03:54:23  -12.142281     1.6e-01
iter:  93  03:54:26  -12.139130     6.1e+00
iter:  94  03:54:30  -12.141031     1.6e-01
iter:  95  03:54:33  -12.141422     2.1e-01
iter:  96  03:54:36  -12.141339     3.1e-01
iter:  97  03:54:40  -12.140083     2.6e+00
iter:  98  03:54:43  -12.141311     7.5e-02
iter:  99  03:54:46  -12.141426     1.5e-02
iter: 100  03:54:49  -12.141442     4.4e-02
iter: 101  03:54:53  -12.141294     6.7e-02
iter: 102  03:54:56  -12.140308     2.5e+00
iter: 103  03:54:59  -12.141062     9.3e-02
iter: 104  03:55:03  -12.141146     6.2e-03
iter: 105  03:55:06  -12.141031     4.4e-02
iter: 106  03:55:09  -12.140734     6.9e-01
iter: 107  03:55:13  -12.140974     5.8e-02
iter: 108  03:55:16  -12.141040     6.2e-03
iter: 109  03:55:19  -12.141021     1.9e-02
iter: 110  03:55:22  -12.140963     7.0e-02
iter: 111  03:55:26  -12.140871     5.4e-02
iter: 112  03:55:29  -12.140938     1.2e-02
iter: 113  03:55:32  -12.140970     1.2e-02
iter: 114  03:55:35  -12.140964     1.3e-02
iter: 115  03:55:39  -12.140768     4.7e-01
iter: 116  03:55:42  -12.140948     1.3e-02
iter: 117  03:55:45  -12.140962     2.3e-03
iter: 118  03:55:49  -12.140963     1.0e-02
iter: 119  03:55:52  -12.140957     1.3e-02
iter: 120  03:55:55  -12.140940     1.8e-02
iter: 121  03:55:58  -12.140957     1.3e-03
iter: 122  03:56:02  -12.140964     1.3e-03
iter: 123  03:56:05  -12.140968     2.0e-03
iter: 124  03:56:08  -12.140969     1.8e-02
iter: 125  03:56:12  -12.140972     1.1e-02
iter: 126  03:56:15  -12.140981     1.8e-03
iter: 127  03:56:18  -12.140984     1.9e-03
iter: 128  03:56:22  -12.140982     1.6e-03
iter: 129  03:56:25  -12.140946     7.1e-02
iter: 130  03:56:28  -12.140972     4.0e-03
iter: 131  03:56:32  -12.140972     4.7e-04

Unoccupied orbitals converged after 131 iterations

Converged after 719 iterations.

Dipole moment: (-0.000007, 0.000800, -0.523546) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.545721)
   1 C  ( 0.000000,  0.000000,  0.004871)
   2 H  ( 0.000000,  0.000000, -0.066219)
   3 H  ( 0.000000,  0.000000, -0.066216)

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

Kinetic:        +17.038914
Potential:      -19.575806
External:        +0.000000
XC:             -12.881499
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    -31.23113    1.00000    -32.21802    1.00000
    1    -19.38586    1.00000    -19.96063    1.00000
    2    -15.86085    1.00000    -17.03908    1.00000
    3    -15.32930    1.00000    -15.91639    1.00000
    4    -14.26570    1.00000    -14.74858    1.00000
    5     -9.90629    0.00000    -12.05983    1.00000
    6     -6.43701    0.00000     -6.53818    0.00000
    7     -1.43947    0.00000     -2.25446    0.00000
    8     -0.53445    0.00000     -1.66209    1.00000
    9     -0.31846    0.00000     -1.18182    0.00000
   10      0.12203    0.00000     -0.80803    0.00000
   11      0.34436    0.00000     -0.52526    0.00000
   12      0.60870    0.00000     -0.16615    0.00000
   13      0.61185    0.00000     -0.10638    0.00000
   14      0.64783    0.00000      0.01568    0.00000
   15      0.70323    0.00000      0.12562    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.289     1.289   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                12.782     0.053   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:                                0.304     0.304   0.0% |
 Hartree integrate/restrict:                 0.655     0.655   0.0% |
 Poisson:                                    2.474     0.122   0.0% |
  Communicate from 1D:                       0.346     0.346   0.0% |
  Communicate from 2D:                       0.319     0.319   0.0% |
  Communicate to 1D:                         0.396     0.396   0.0% |
  Communicate to 2D:                         0.479     0.479   0.0% |
  FFT 1D:                                    0.298     0.298   0.0% |
  FFT 2D:                                    0.515     0.515   0.0% |
 XC 3D grid:                                 9.214     9.214   0.0% |
 vbar:                                       0.080     0.080   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               43465.282   176.594   0.4% |
 Apply hamiltonian:                          0.322     0.322   0.0% |
 Direct Minimisation step:               42879.521  1194.791   2.7% ||
  Get Search Direction:                   4008.365  4008.365   9.2% |---|
  Gradient unoccupied orbitals:             94.281    49.352   0.1% |
   Apply hamiltonian:                       27.441    27.441   0.1% |
   Orthonormalize:                          17.489     0.026   0.0% |
    calc_s_matrix:                           4.167     4.167   0.0% |
    inverse-cholesky:                        0.490     0.490   0.0% |
    projections:                             0.096     0.096   0.0% |
    rotate_psi_s:                           12.709    12.709   0.0% |
  Inner loop:                            37422.112  2299.011   5.3% |-|
   Energy and gradients:                  7407.792   520.517   1.2% |
    Unitary gradients:                     687.421   687.421   1.6% ||
    e/g grid calculations:                6199.855   441.779   1.0% |
     Apply hamiltonian:                   5758.075  5758.075  13.2% |----|
   Unitary matrix:                           3.310     3.310   0.0% |
   Update Kohn-Sham energy:              27711.999     7.356   0.0% |
    Density:                              1582.804     0.218   0.0% |
     Atomic density matrices:              146.874   146.874   0.3% |
     Mix:                                 1101.551  1101.551   2.5% ||
     Multipole moments:                     15.340    15.340   0.0% |
     Pseudo density:                       318.820   318.563   0.7% |
      Symmetrize density:                    0.256     0.256   0.0% |
    Hamiltonian:                         26121.839    30.676   0.1% |
     Atomic:                                 2.292     2.260   0.0% |
      XC Correction:                         0.032     0.032   0.0% |
     Calculate atomic Hamiltonians:          4.999     4.999   0.0% |
     Communicate:                          490.023   490.023   1.1% |
     Hartree integrate/restrict:           803.109   803.109   1.8% ||
     New Kinetic Energy:                  2122.145  2122.145   4.9% |-|
     Poisson:                             4381.196   199.079   0.5% |
      Communicate from 1D:                 670.911   670.911   1.5% ||
      Communicate from 2D:                 624.556   624.556   1.4% ||
      Communicate to 1D:                   672.733   672.733   1.5% ||
      Communicate to 2D:                   797.830   797.830   1.8% ||
      FFT 1D:                              489.637   489.637   1.1% |
      FFT 2D:                              926.451   926.451   2.1% ||
     XC 3D grid:                         18178.673 18178.673  41.7% |----------------|
     vbar:                                 108.727   108.727   0.2% |
  Orthonormalize:                          159.972     0.308   0.0% |
   calc_s_matrix:                           39.001    39.001   0.1% |
   inverse-cholesky:                        23.657    23.657   0.1% |
   projections:                              0.876     0.876   0.0% |
   rotate_psi_s:                            96.129    96.129   0.2% |
 Inner loop:                                14.642     1.306   0.0% |
  Energy and gradients:                      2.376     0.284   0.0% |
   Unitary gradients:                        0.266     0.266   0.0% |
   e/g grid calculations:                    1.826     0.200   0.0% |
    Apply hamiltonian:                       1.626     1.626   0.0% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  10.958     0.003   0.0% |
   Density:                                  0.572     0.000   0.0% |
    Atomic density matrices:                 0.013     0.013   0.0% |
    Mix:                                     0.439     0.439   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.120     0.120   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.383     0.015   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.163     0.163   0.0% |
    Hartree integrate/restrict:              0.310     0.310   0.0% |
    New Kinetic Energy:                      0.588     0.588   0.0% |
    Poisson:                                 1.967     0.084   0.0% |
     Communicate from 1D:                    0.293     0.293   0.0% |
     Communicate from 2D:                    0.291     0.291   0.0% |
     Communicate to 1D:                      0.329     0.329   0.0% |
     Communicate to 2D:                      0.361     0.361   0.0% |
     FFT 1D:                                 0.203     0.203   0.0% |
     FFT 2D:                                 0.406     0.406   0.0% |
    XC 3D grid:                              7.289     7.289   0.0% |
    vbar:                                    0.049     0.049   0.0% |
 Orthonormalize:                             1.294     0.000   0.0% |
  Orthonormalize:                            1.294     0.000   0.0% |
   calc_s_matrix:                            0.272     0.272   0.0% |
   inverse-cholesky:                         0.279     0.279   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.741     0.741   0.0% |
 Subspace diag:                            392.909     0.153   0.0% |
  calc_h_matrix:                           327.385    45.039   0.1% |
   Apply hamiltonian:                      282.347   282.347   0.6% |
  diagonalize:                               6.128     6.128   0.0% |
  rotate_psi:                               59.242    59.242   0.1% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      96.656    96.656   0.2% |
-------------------------------------------------------------------
Total:                                             43576.011 100.0%

Memory usage: 21.84 GiB
Date: Thu Aug 17 03:56:50 2023
