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

User:   aes38@compute-48
Date:   Fri Oct 20 01:08:33 2023
Arch:   x86_64
Pid:    3728969
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/thirdext/sd
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/thirdext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: 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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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

Densities:
  Coarse grid: 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: 181.30 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'sd'},
                use_prec: True}
  xc: TPSS

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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 243.27 MiB
  Calculator: 31.04 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.00 MiB
      Arrays: 8.10 MiB
      XC: 0.90 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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         iter
                         energy  eigst   dens             inner loop
iter:   1 01:08:51   -18.838173  -0.61  -3.05    -2.0000           3
iter:   2 01:08:55   -18.844743  -0.97  -3.30    -2.0000           3
iter:   3 01:09:00   -18.847721  -1.24  -3.49    -2.0000           3
iter:   4 01:09:04   -18.849336c -1.51  -3.63    -2.0000           3
iter:   5 01:09:09   -18.850302c -1.75  -3.75    -2.0000           3
iter:   6 01:09:13   -18.850937c -1.95  -3.85    -2.0000           3
iter:   7 01:09:17   -18.851383c -2.13  -3.94    -2.0000           3
iter:   8 01:09:22   -18.851715c -2.29  -4.02c   -2.0000           3
iter:   9 01:09:26   -18.851972c -2.43  -4.09c   -2.0000           3
iter:  10 01:09:30   -18.852178c -2.54  -4.16c   -2.0000           3
iter:  11 01:09:35   -18.852349c -2.64  -4.22c   -2.0000           3
iter:  12 01:09:39   -18.852493c -2.73  -4.28c   -2.0000           3
iter:  13 01:09:45   -18.852617c -2.80  -4.33c   -2.0000           3
iter:  14 01:09:49   -18.852725c -2.86  -4.38c   -2.0000           3
iter:  15 01:09:54   -18.852821c -2.91  -4.43c   -2.0000           3
iter:  16 01:09:59   -18.852905c -2.96  -4.47c   -2.0000           3
iter:  17 01:10:03   -18.852981c -3.00  -4.51c   -2.0000           3
iter:  18 01:10:08   -18.853050c -3.05  -4.55c   -2.0000           3
iter:  19 01:10:12   -18.853111c -3.10  -4.58c   -2.0000           3
iter:  20 01:10:17   -18.853168c -3.15  -4.62c   -2.0000           3
iter:  21 01:10:21   -18.853220c -3.20  -4.65c   -2.0000           3
iter:  22 01:10:26   -18.853267c -3.25  -4.68c   -2.0000           3
iter:  23 01:10:30   -18.853311c -3.37  -4.71c   -2.0000           3
iter:  24 01:10:34   -18.853352c -3.45  -4.73c   -2.0000           3
iter:  25 01:10:39   -18.853389c -3.49  -4.76c   -2.0000           3
iter:  26 01:10:43   -18.853424c -3.52  -4.78c   -2.0000           3
iter:  27 01:10:47   -18.853456c -3.55  -4.81c   -2.0000           3
iter:  28 01:10:52   -18.853486c -3.60  -4.83c   -2.0000           3
iter:  29 01:10:56   -18.853514c -3.62  -4.85c   -2.0000           3
iter:  30 01:11:01   -18.853539c -3.67  -4.87c   -2.0000           3
iter:  31 01:11:05   -18.853563c -3.71  -4.89c   -2.0000           3
iter:  32 01:11:09   -18.853585c -3.75  -4.90c   -2.0000           3
iter:  33 01:11:14   -18.853605c -3.78  -4.92c   -2.0000           3
iter:  34 01:11:18   -18.853624c -3.81  -4.94c   -2.0000           3
iter:  35 01:11:24   -18.853642c -3.83  -4.95c   -2.0000           3
iter:  36 01:11:28   -18.853659c -3.86  -4.97c   -2.0000           3
iter:  37 01:11:32   -18.853674c -3.90  -4.98c   -2.0000           3
iter:  38 01:11:37   -18.853688c -3.91  -5.00c   -2.0000           3
iter:  39 01:11:41   -18.853702c -3.94  -5.02c   -2.0000           3
iter:  40 01:11:46   -18.853714c -3.99  -5.03c   -2.0000           3
iter:  41 01:11:50   -18.853726c -4.01  -5.05c   -2.0000           3
iter:  42 01:11:55   -18.853736c -4.04  -5.06c   -2.0000           3
iter:  43 01:11:59   -18.853747c -4.08  -5.07c   -2.0000           3
iter:  44 01:12:03   -18.853756c -4.14  -5.09c   -2.0000           3
iter:  45 01:12:08   -18.853765c -4.18  -5.10c   -2.0000           3
iter:  46 01:12:13   -18.853774c -4.21  -5.12c   -2.0000           3
iter:  47 01:12:15   -18.853782c -4.24  -4.49c   -2.0000           1
iter:  48 01:12:19   -18.853789c -4.26  -4.90c   -2.0000           3
iter:  49 01:12:21   -18.853796c -4.30  -4.51c   -2.0000           1
iter:  50 01:12:25   -18.853803c -4.34  -4.91c   -2.0000           3
iter:  51 01:12:27   -18.853809c -4.38  -4.54c   -2.0000           1
iter:  52 01:12:32   -18.853815c -4.39  -4.93c   -2.0000           3
iter:  53 01:12:33   -18.853820c -4.44  -4.56c   -2.0000           1
iter:  54 01:12:38   -18.853825c -4.47  -4.95c   -2.0000           3
iter:  55 01:12:39   -18.853830c -4.49  -4.59c   -2.0000           1
iter:  56 01:12:44   -18.853835c -4.52  -4.97c   -2.0000           3
iter:  57 01:12:45   -18.853839c -4.55  -4.61c   -2.0000           1
iter:  58 01:12:50   -18.853843c -4.56  -4.99c   -2.0000           3
iter:  59 01:12:52   -18.853847c -4.61  -4.63c   -2.0000           1
iter:  60 01:12:56   -18.853850c -4.62  -5.01c   -2.0000           3
iter:  61 01:12:58   -18.853853c -4.61  -4.66c   -2.0000           1
iter:  62 01:13:02   -18.853857c -4.63  -5.04c   -2.0000           3
iter:  63 01:13:04   -18.853859c -4.64  -4.68c   -2.0000           1
iter:  64 01:13:08   -18.853862c -4.64  -5.06c   -2.0000           3
iter:  65 01:13:10   -18.853865c -4.72  -4.71c   -2.0000           1
iter:  66 01:13:14   -18.853867c -4.79  -5.08c   -2.0000           3
iter:  67 01:13:16   -18.853870c -4.83  -4.73c   -2.0000           1
iter:  68 01:13:21   -18.853872c -4.85  -5.11c   -2.0000           3
iter:  69 01:13:22   -18.853874c -4.89  -4.75c   -2.0000           1
iter:  70 01:13:24   -18.853876c -4.91  -4.78c   -2.0000           1
iter:  71 01:13:28   -18.853878c -4.93  -5.03c   -2.0000           3
iter:  72 01:13:30   -18.853879c -4.96  -4.78c   -2.0000           1
iter:  73 01:13:32   -18.853881c -4.97  -4.81c   -2.0000           1
iter:  74 01:13:36   -18.853883c -4.96  -5.05c   -2.0000           3
iter:  75 01:13:38   -18.853884c -5.02  -4.82c   -2.0000           1
iter:  76 01:13:39   -18.853885c -5.06  -4.84c   -2.0000           1
iter:  77 01:13:44   -18.853887c -5.08  -5.07c   -2.0000           3
iter:  78 01:13:47   -18.853888c -5.12  -4.85c   -2.0000           1
iter:  79 01:13:49   -18.853889c -5.10  -4.88c   -2.0000           1
iter:  80 01:13:53   -18.853890c -5.13  -5.10c   -2.0000           3
iter:  81 01:13:55   -18.853891c -5.18  -4.88c   -2.0000           1
iter:  82 01:13:56   -18.853892c -5.24  -4.91c   -2.0000           1
iter:  83 01:13:58   -18.853893c -5.27  -4.93c   -2.0000           1
iter:  84 01:14:02   -18.853894c -5.30  -5.07c   -2.0000           3
iter:  85 01:14:04   -18.853895c -5.33  -4.92c   -2.0000           1
iter:  86 01:14:05   -18.853896c -5.30  -4.96c   -2.0000           1
iter:  87 01:14:07   -18.853896c -5.36  -4.97c   -2.0000           1
iter:  88 01:14:12   -18.853897c -5.40  -5.09c   -2.0000           3
iter:  89 01:14:13   -18.853898c -5.42  -4.97c   -2.0000           1
iter:  90 01:14:15   -18.853898c -5.45  -5.00c   -2.0000           1
iter:  91 01:14:16   -18.853899c -5.48  -5.01c   -2.0000           1
iter:  92 01:14:18   -18.853900c -5.50  -5.02c   -2.0000           1
iter:  93 01:14:24   -18.853900c -5.53  -5.09c   -2.0000           3
iter:  94 01:14:26   -18.853901c -5.56  -5.02c   -2.0000           1
iter:  95 01:14:28   -18.853901c -5.58  -5.05c   -2.0000           1
iter:  96 01:14:29   -18.853902c -5.61  -5.07c   -2.0000           1
iter:  97 01:14:31   -18.853902c -5.58  -5.08c   -2.0000           1
iter:  98 01:14:32   -18.853902c -5.59  -5.09c   -2.0000           1
iter:  99 01:14:37   -18.853903c -5.66  -5.10c   -2.0000           3
iter: 100 01:14:39   -18.853903c -5.66  -5.07c   -2.0000           1
iter: 101 01:14:41   -18.853904c -5.67  -5.12c   -2.0000           1
iter: 102 01:14:43   -18.853904c -5.74  -5.13c   -2.0000           1
iter: 103 01:14:45   -18.853904c -5.77  -5.14c   -2.0000           1
iter: 104 01:14:46   -18.853905c -5.79  -5.15c   -2.0000           1
iter: 105 01:14:48   -18.853905c -5.80  -5.16c   -2.0000           1
iter: 106 01:14:52   -18.853905c -5.84  -5.12c   -2.0000           3
iter: 107 01:14:54   -18.853905c -5.85  -5.14c   -2.0000           1
iter: 108 01:14:56   -18.853906c -5.86  -5.19c   -2.0000           1
iter: 109 01:14:58   -18.853906c -5.77  -5.21c   -2.0000           1
iter: 110 01:15:00   -18.853906c -5.93  -5.22c   -2.0000           1
iter: 111 01:15:02   -18.853906c -5.96  -5.23c   -2.0000           1
iter: 112 01:15:03   -18.853906c -6.00c -5.24c   -2.0000           1

Occupied states converged after 249 e/g evaluations
Unoccupied states are not converged.

Converged after 112 iterations.

Dipole moment: (0.000000, 0.003066, 0.279993) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.522032)
   1 C  ( 0.000000,  0.000000, -0.037901)
   2 H  ( 0.000000,  0.000000, -0.069498)
   3 H  ( 0.000000,  0.000000, -0.069496)

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

Kinetic:        +17.549204
Potential:      -19.584373
External:        +0.000000
XC:             -17.191901
Entropy (-ST):   +0.000000
Local:           +0.373164
SIC:             +0.000000
--------------------------
Free energy:    -18.853906
Extrapolated:   -18.853906

Spin contamination: 0.044879 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.34897    1.00000    -33.34533    1.00000
    1    -20.17017    1.00000    -20.82340    1.00000
    2    -16.24495    1.00000    -17.75806    1.00000
    3    -16.10557    1.00000    -16.62105    1.00000
    4    -14.94413    1.00000    -15.33561    1.00000
    5    -10.13302    0.00000    -12.79417    1.00000
    6     -6.57288    0.00000     -6.72072    0.00000
    7     -1.26042    0.00000     -2.21074    0.00000
    8     -0.33575    0.00000     -1.59492    1.00000
    9     -0.09602    0.00000     -0.98734    0.00000
   10      0.19740    0.00000     -0.41986    0.00000
   11      0.43977    0.00000      0.01657    0.00000
   12      0.59950    0.00000      0.15897    0.00000
   13      0.64101    0.00000      0.17556    0.00000
   14      0.74338    0.00000      0.27582    0.00000
   15      0.81469    0.00000      0.30757    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.023     0.023   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.452     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.228     0.228   0.1% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.130     0.014   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 1.072     1.072   0.3% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 385.111     0.282   0.1% |
 Apply hamiltonian:                          0.183     0.183   0.0% |
 Density:                                    0.022     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.018     0.018   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 383.472     7.826   2.0% ||
  Get Search Direction:                     11.308    11.308   2.9% ||
  Inner loop:                              362.072     8.830   2.2% ||
   Energy and gradients:                    47.082     1.065   0.3% |
    Unitary gradients:                       1.948     1.948   0.5% |
    e/g grid calculations:                  44.069     0.853   0.2% |
     Apply hamiltonian:                     43.216    43.216  11.0% |---|
   Unitary matrix:                           0.134     0.134   0.0% |
   Update Kohn-Sham energy:                306.026     0.012   0.0% |
    Density:                                 6.002     0.006   0.0% |
     Atomic density matrices:                0.661     0.661   0.2% |
     Mix:                                    4.424     4.424   1.1% |
     Multipole moments:                      0.078     0.078   0.0% |
     Pseudo density:                         0.832     0.826   0.2% |
      Symmetrize density:                    0.006     0.006   0.0% |
    Hamiltonian:                           300.012     0.300   0.1% |
     Atomic:                                 0.051     0.050   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.101     0.101   0.0% |
     Communicate:                           22.930    22.930   5.8% |-|
     Hartree integrate/restrict:             4.060     4.060   1.0% |
     New Kinetic Energy:                     3.066     3.066   0.8% |
     Poisson:                               25.652     0.908   0.2% |
      Communicate from 1D:                   5.989     5.989   1.5% ||
      Communicate from 2D:                   4.372     4.372   1.1% |
      Communicate to 1D:                     4.836     4.836   1.2% |
      Communicate to 2D:                     5.406     5.406   1.4% ||
      FFT 1D:                                1.567     1.567   0.4% |
      FFT 2D:                                2.575     2.575   0.7% |
     XC 3D grid:                           243.354   243.354  61.9% |------------------------|
     vbar:                                   0.499     0.499   0.1% |
  Orthonormalize:                            2.266     0.039   0.0% |
   calc_s_matrix:                            0.338     0.338   0.1% |
   inverse-cholesky:                         0.350     0.350   0.1% |
   projections:                              0.025     0.025   0.0% |
   rotate_psi_s:                             1.513     1.513   0.4% |
 Hamiltonian:                                1.129     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.092     0.092   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.912     0.912   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.276     6.276   1.6% ||
-------------------------------------------------------------------
Total:                                               392.862 100.0%

Memory usage: 413.25 MiB
Date: Fri Oct 20 01:15:06 2023
