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

User:   aes38@compute-48
Date:   Mon Oct  2 15:16:41 2023
Arch:   x86_64
Pid:    250815
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/thirdext
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: 182.22 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}
  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: 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 

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: 244.02 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 15:16:59   -18.838173  -0.61  -3.05    -2.0000           3
iter:   2 15:17:05   -18.850453  -1.43  -4.90c   -2.0000           4
iter:   3 15:17:11   -18.851158  -0.87  -5.29c   -2.0000           4
iter:   4 15:17:17   -18.850639c -0.43  -5.18c   -2.0000           4
iter:   5 15:17:22   -18.850448c -0.27  -5.33c   -2.0000           4
iter:   6 15:17:28   -18.852878c -1.16  -4.03c   -2.0000           3
iter:   7 15:17:32   -18.853377c -1.50  -4.13c   -2.0000           3
iter:   8 15:17:35   -18.853361c -1.14  -4.41c   -2.0000           2
iter:   9 15:17:42   -18.851870c -0.39  -4.35c   -2.0000           3
iter:  10 15:17:46   -18.853732c -1.94  -4.44c   -2.0000           3
iter:  11 15:17:51   -18.853804c -2.22  -4.50c   -2.0000           3
iter:  12 15:17:55   -18.853796c -1.88  -4.18c   -2.0000           3
iter:  13 15:18:00   -18.853294c -0.89  -4.07c   -2.0000           3
iter:  14 15:18:04   -18.853852c -2.34  -5.04c   -2.0000           3
iter:  15 15:18:06   -18.853882c -3.31  -4.11c   -2.0000           1
iter:  16 15:18:11   -18.853881c -2.61  -5.03c   -2.0000           3
iter:  17 15:18:15   -18.853855c -2.10  -4.89c   -2.0000           3
iter:  18 15:18:20   -18.853873c -2.38  -4.99c   -2.0000           3
iter:  19 15:18:22   -18.853894c -3.33  -4.41c   -2.0000           1
iter:  20 15:18:23   -18.853899c -3.22  -4.31c   -2.0000           1
iter:  21 15:18:28   -18.853899c -3.06  -5.17c   -2.0000           3
iter:  22 15:18:30   -18.853891c -2.66  -4.28c   -2.0000           1
iter:  23 15:18:32   -18.853901c -4.03  -4.75c   -2.0000           1
iter:  24 15:18:34   -18.853902c -4.32  -5.09c   -2.0000           1
iter:  25 15:18:36   -18.853902c -3.97  -4.74c   -2.0000           1
iter:  26 15:18:38   -18.853901c -3.56  -4.79c   -2.0000           1
iter:  27 15:18:41   -18.853903c -4.59  -5.35c   -2.0000           1
iter:  28 15:18:43   -18.853903c -4.79  -5.38c   -2.0000           1
iter:  29 15:18:44   -18.853903c -4.56  -5.18c   -2.0000           1
iter:  30 15:18:46   -18.853903c -4.73  -5.34c   -2.0000           1
iter:  31 15:18:48   -18.853903c -4.96  -5.59c   -2.0000           1
iter:  32 15:18:50   -18.853903c -4.75  -5.44c   -2.0000           1
iter:  33 15:18:52   -18.853903c -4.82  -5.51c   -2.0000           1
iter:  34 15:18:53   -18.853903c -4.97  -5.52c   -2.0000           1
iter:  35 15:18:55   -18.853903c -5.10  -5.64c   -2.0000           1
iter:  36 15:18:57   -18.853903c -5.06  -5.52c   -2.0000           1
iter:  37 15:18:59   -18.853903c -4.89  -5.41c   -2.0000           1
iter:  38 15:19:01   -18.853903c -5.10  -5.49c   -2.0000           1
iter:  39 15:19:02   -18.853903c -5.16  -5.49c   -2.0000           1
iter:  40 15:19:04   -18.853903c -5.03  -5.39c   -2.0000           1
iter:  41 15:19:06   -18.853903c -4.91  -5.24c   -2.0000           1
iter:  42 15:19:08   -18.853903c -5.03  -5.30c   -2.0000           1
iter:  43 15:19:10   -18.853903c -4.79  -5.01c   -2.0000           1
iter:  44 15:19:11   -18.853903c -4.64  -4.93c   -2.0000           1
iter:  45 15:19:13   -18.853903c -4.53  -4.68c   -2.0000           1
iter:  46 15:19:16   -18.853903c -4.23  -4.26c   -2.0000           2
iter:  47 15:19:31   -18.707387  +1.29  -3.72    -2.0000          10
iter:  48 15:19:42   -18.763540  +1.03  -4.58c   -2.0000           8
iter:  49 15:19:59   -18.788375  +0.98  -4.43c   -2.0000          12
iter:  50 15:20:16   -18.848202  -0.09  -2.67    -2.0000          12
iter:  51 15:20:29   -18.852912  -1.05  -3.95    -2.0000           9
iter:  52 15:20:47   -18.842271  +0.22  -2.96    -2.0000          13
iter:  53 15:21:04   -18.852772  -1.22  -3.32    -2.0000          12
iter:  54 15:23:09   -18.842699  +0.17  -2.79    -2.0000          88
iter:  55 15:23:22   -18.852992  -1.49  -4.23c   -2.0000           9
iter:  56 15:25:35   -18.846984  -0.55  -2.53    -2.0000          96
iter:  57 15:25:46   -18.852771  -1.63  -3.59    -2.0000           8
iter:  58 15:27:37   -18.845644  -0.69  -3.31    -2.0000          80
iter:  59 15:27:53   -18.852558  -1.70  -5.03c   -2.0000          11
iter:  60 15:28:11   -18.840894  -0.18  -3.65    -2.0000          13
iter:  61 15:28:22   -18.851803  -1.30  -3.87    -2.0000           8
iter:  62 15:28:46   -18.818287  +0.62  -5.08c   -2.0000          16
iter:  63 15:29:00   -18.848199  -0.40  -3.76    -2.0000          10
iter:  64 15:29:19   -18.829559  +0.32  -3.49    -2.0000          13
iter:  65 15:29:34   -18.850689  -0.55  -4.34c   -2.0000          10
iter:  66 15:31:41   -19.038525  +0.11  -1.87    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 15:32:02   -18.846750  -0.56  -4.14c   -2.0000           6
iter:  68 15:32:13   -18.838623  +0.44  -3.70    -2.0000           8
iter:  69 15:32:26   -18.849009  -0.03  -3.70    -2.0000           9
iter:  70 15:32:47   -17.462861  +2.44  -4.28c   -2.0000          15
iter:  71 15:32:58   -18.805859  +0.99  -3.61    -2.0000           8
iter:  72 15:33:10   -18.852447  -0.47  -3.03    -2.0000           8
iter:  73 15:33:18   -18.854192  -2.29  -3.87    -2.0000           6
iter:  74 15:33:27   -18.852714c -0.42  -3.49    -2.0000           6
iter:  75 15:33:40   -18.852496c -0.27  -4.03c   -2.0000           9
iter:  76 15:33:50   -18.851341c -0.06  -2.69    -2.0000           7
iter:  77 15:34:41   -18.853855c -0.92  -3.73    -2.0000          37
iter:  78 15:34:46   -18.854615c -1.93  -4.21c   -2.0000           3
iter:  79 15:34:58   -18.849009c +0.06  -2.82    -2.0000           9
iter:  80 15:35:14   -18.855040  -1.07  -2.51    -2.0000          11
iter:  81 15:35:22   -18.855252  -1.25  -3.33    -2.0000           6
iter:  82 15:35:38   -18.855520c -1.75  -3.04    -2.0000          11
iter:  83 15:35:48   -18.855164c -0.77  -3.92    -2.0000           7
iter:  84 15:36:00   -18.854789c -0.48  -2.87    -2.0000           9
iter:  85 15:36:10   -18.855867c -0.97  -3.40    -2.0000           7
iter:  86 15:36:22   -18.854538c -0.14  -3.64    -2.0000           8
iter:  87 15:36:33   -18.857281c -0.70  -3.43    -2.0000           8
iter:  88 15:36:41   -18.852601c +0.01  -4.36c   -2.0000           6
iter:  89 15:36:57   -18.851617c +0.66  -3.81    -2.0000          11
iter:  90 15:37:22   -17.947906  +2.07  -3.84    -2.0000          17
iter:  91 15:37:34   -18.815540  +0.88  -3.84    -2.0000           9
iter:  92 15:37:48   -18.592831  +1.69  -4.59c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 15:38:14   -18.436946  +1.41  -4.62c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 15:38:46   -18.872478  +0.10  -3.44    -2.0000          10
iter:  95 15:38:57   -18.876002  -0.08  -3.56    -2.0000           8
iter:  96 15:39:06   -18.880064  -0.32  -3.86    -2.0000           6
iter:  97 15:39:17   -18.877679c +0.18  -3.63    -2.0000           8
iter:  98 15:39:27   -18.876226c +0.30  -4.04c   -2.0000           7
iter:  99 15:39:36   -18.885400  -0.21  -3.30    -2.0000           6
iter: 100 15:39:44   -18.887014  -0.04  -3.36    -2.0000           6
iter: 101 15:39:56   -18.875859  +0.57  -4.31c   -2.0000           8
iter: 102 15:40:06   -18.891732  -0.19  -3.98    -2.0000           7
iter: 103 15:40:16   -18.894584  -0.24  -3.71    -2.0000           7
iter: 104 15:40:23   -18.896051c -0.16  -4.00c   -2.0000           5
iter: 105 15:40:33   -18.891676c +0.21  -4.19c   -2.0000           7
iter: 106 15:40:40   -18.898424  -0.36  -3.84    -2.0000           5
iter: 107 15:40:48   -18.896318  -0.09  -3.64    -2.0000           5
iter: 108 15:40:58   -18.882936  +0.55  -4.13c   -2.0000           7
iter: 109 15:41:07   -18.900858  -0.07  -4.27c   -2.0000           6
iter: 110 15:41:14   -18.905816  -0.63  -3.88    -2.0000           5
iter: 111 15:41:24   -18.906693c -0.69  -4.61c   -2.0000           6
iter: 112 15:41:33   -18.908027c -1.35  -4.54c   -2.0000           6
iter: 113 15:41:43   -18.905990c -0.33  -4.68c   -2.0000           7
iter: 114 15:41:53   -18.907407c -0.61  -4.89c   -2.0000           7
iter: 115 15:42:02   -18.908978c -1.59  -4.52c   -2.0000           6
iter: 116 15:42:10   -18.909175c -2.01  -4.82c   -2.0000           6
iter: 117 15:42:16   -18.909238c -1.98  -4.45c   -2.0000           4
iter: 118 15:42:25   -18.907484c -0.52  -4.07c   -2.0000           6
iter: 119 15:42:33   -18.909320c -2.10  -4.27c   -2.0000           6
iter: 120 15:42:41   -18.909382c -2.99  -4.29c   -2.0000           5
iter: 121 15:42:48   -18.909323c -1.84  -4.68c   -2.0000           5
iter: 122 15:42:57   -18.909283c -1.61  -4.10c   -2.0000           6
iter: 123 15:43:05   -18.909005c -1.20  -3.61    -2.0000           6
iter: 124 15:43:14   -18.909451c -2.69  -3.97    -2.0000           6
iter: 125 15:43:23   -18.909454c -2.18  -4.80c   -2.0000           6
iter: 126 15:43:30   -18.909465c -2.03  -4.17c   -2.0000           5
iter: 127 15:43:39   -18.908780c -0.95  -3.70    -2.0000           6
iter: 128 15:43:48   -18.909533c -2.46  -4.53c   -2.0000           6
iter: 129 15:43:55   -18.909546c -2.26  -5.06c   -2.0000           5
iter: 130 15:44:03   -18.909418c -1.57  -4.11c   -2.0000           5
iter: 131 15:44:11   -18.909334c -1.38  -3.81    -2.0000           6
iter: 132 15:44:21   -18.908811c -0.99  -4.14c   -2.0000           7
iter: 133 15:44:30   -18.909314c -1.44  -3.60    -2.0000           6
iter: 134 15:44:38   -18.909587c -1.92  -3.98    -2.0000           6
iter: 135 15:44:44   -18.909635c -1.97  -4.41c   -2.0000           4
iter: 136 15:44:53   -18.909611c -1.79  -4.01c   -2.0000           6
iter: 137 15:45:00   -18.909664c -2.04  -4.78c   -2.0000           5
iter: 138 15:45:10   -18.909664c -2.14  -4.38c   -2.0000           7
iter: 139 15:45:17   -18.909686c -1.97  -4.43c   -2.0000           5
iter: 140 15:45:26   -18.909747c -2.66  -4.14c   -2.0000           6
iter: 141 15:45:30   -18.909777c -3.24  -3.39    -2.0000           3
iter: 142 15:45:36   -18.909775c -3.20  -4.96c   -2.0000           4
iter: 143 15:45:44   -18.909768c -2.85  -4.61c   -2.0000           5
iter: 144 15:45:51   -18.909780c -3.57  -4.68c   -2.0000           5
iter: 145 15:45:57   -18.909785c -3.69  -5.21c   -2.0000           4
iter: 146 15:46:03   -18.909783c -3.32  -4.81c   -2.0000           4
iter: 147 15:46:07   -18.909786c -3.57  -3.29    -2.0000           3
iter: 148 15:46:09   -18.909787c -3.99  -4.95c   -2.0000           1
iter: 149 15:46:11   -18.909787c -4.09  -4.68c   -2.0000           1
iter: 150 15:46:15   -18.909788c -3.84  -3.35    -2.0000           3
iter: 151 15:46:17   -18.909789c -4.25  -5.20c   -2.0000           1
iter: 152 15:46:19   -18.909789c -4.45  -4.88c   -2.0000           1
iter: 153 15:46:25   -18.909789c -4.57  -5.18c   -2.0000           4
iter: 154 15:46:29   -18.909789c -4.48  -3.32    -2.0000           3
iter: 155 15:46:34   -18.909787c -4.10  -3.48    -2.0000           3
iter: 156 15:46:36   -18.909788c -4.42  -5.02c   -2.0000           1
iter: 157 15:46:40   -18.909789c -4.52  -3.66    -2.0000           3
iter: 158 15:46:42   -18.909789c -4.67  -5.25c   -2.0000           1
iter: 159 15:46:44   -18.909790c -5.24  -5.53c   -2.0000           1
iter: 160 15:46:46   -18.909789c -5.40  -5.51c   -2.0000           1
iter: 161 15:46:47   -18.909789c -5.40  -5.52c   -2.0000           1
iter: 162 15:46:49   -18.909789c -5.31  -5.48c   -2.0000           1
iter: 163 15:46:51   -18.909789c -5.78  -5.71c   -2.0000           1
iter: 164 15:46:53   -18.909789c -6.07c -5.80c   -2.0000           1

Occupied states converged after 354 e/g evaluations
Unoccupied states are not converged.

Converged after 164 iterations.

Dipole moment: (0.000262, -0.400902, -0.544417) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.565837)
   1 C  ( 0.000000,  0.000000,  0.013151)
   2 H  ( 0.000000,  0.000000, -0.065273)
   3 H  ( 0.000000,  0.000000, -0.066505)

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

Kinetic:        +17.729201
Potential:      -20.013995
External:        +0.000000
XC:             -16.989051
Entropy (-ST):   +0.000000
Local:           +0.364056
SIC:             +0.000000
--------------------------
Free energy:    -18.909789
Extrapolated:   -18.909789

Spin contamination: 0.044192 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.90798    1.00000    -33.00863    1.00000
    1    -19.90778    1.00000    -20.52383    1.00000
    2    -16.07343    1.00000    -17.46752    1.00000
    3    -15.67301    1.00000    -16.23627    1.00000
    4    -14.47836    1.00000    -14.95485    1.00000
    5     -9.74036    0.00000    -12.50497    1.00000
    6     -6.25231    0.00000     -6.41590    0.00000
    7     -1.22723    0.00000     -1.93937    0.00000
    8     -0.22208    0.00000     -1.56254    1.00000
    9     -0.12837    0.00000     -0.41984    0.00000
   10      0.22148    0.00000     -0.01723    0.00000
   11      0.42987    0.00000      0.15046    0.00000
   12      0.63558    0.00000      0.23214    0.00000
   13      0.68305    0.00000      0.25255    0.00000
   14      0.70928    0.00000      0.40182    0.00000
   15      0.74858    0.00000      0.51600    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:                                 1.451     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:                                0.225     0.225   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.121     0.012   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.021     0.021   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.024     0.024   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.011     0.011   0.0% |
 XC 3D grid:                                 1.083     1.083   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1807.259     1.155   0.1% |
 Apply hamiltonian:                          0.156     0.156   0.0% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1804.171    11.575   0.6% |
  Get Search Direction:                     49.267    49.267   2.7% ||
  Inner loop:                             1739.962    28.282   1.6% ||
   Energy and gradients:                   234.633     5.015   0.3% |
    Unitary gradients:                       9.962     9.962   0.5% |
    e/g grid calculations:                 219.656     4.114   0.2% |
     Apply hamiltonian:                    215.542   215.542  11.9% |----|
   Unitary matrix:                           0.622     0.622   0.0% |
   Update Kohn-Sham energy:               1476.425     0.062   0.0% |
    Density:                                29.803     0.029   0.0% |
     Atomic density matrices:                2.967     2.967   0.2% |
     Mix:                                   22.091    22.091   1.2% |
     Multipole moments:                      0.274     0.274   0.0% |
     Pseudo density:                         4.441     4.417   0.2% |
      Symmetrize density:                    0.024     0.024   0.0% |
    Hamiltonian:                          1446.560     1.542   0.1% |
     Atomic:                                 0.271     0.266   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.425     0.425   0.0% |
     Communicate:                          114.595   114.595   6.3% |--|
     Hartree integrate/restrict:            20.813    20.813   1.1% |
     New Kinetic Energy:                    14.913    14.913   0.8% |
     Poisson:                              116.865     3.799   0.2% |
      Communicate from 1D:                  25.141    25.141   1.4% ||
      Communicate from 2D:                  21.539    21.539   1.2% |
      Communicate to 1D:                    20.296    20.296   1.1% |
      Communicate to 2D:                    26.050    26.050   1.4% ||
      FFT 1D:                                7.901     7.901   0.4% |
      FFT 2D:                               12.140    12.140   0.7% |
     XC 3D grid:                          1174.936  1174.936  64.7% |-------------------------|
     vbar:                                   2.201     2.201   0.1% |
  Orthonormalize:                            3.367     0.061   0.0% |
   calc_s_matrix:                            0.507     0.507   0.0% |
   inverse-cholesky:                         0.452     0.452   0.0% |
   projections:                              0.037     0.037   0.0% |
   rotate_psi_s:                             2.309     2.309   0.1% |
 Hamiltonian:                                1.164     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:                        0.011     0.011   0.0% |
  Poisson:                                   0.091     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:                                   0.009     0.009   0.0% |
  XC 3D grid:                                0.950     0.950   0.1% |
  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:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.564     0.001   0.0% |
  calc_h_matrix:                             0.515     0.017   0.0% |
   Apply hamiltonian:                        0.498     0.498   0.0% |
  diagonalize:                               0.006     0.006   0.0% |
  rotate_psi:                                0.042     0.042   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.166     6.166   0.3% |
-------------------------------------------------------------------
Total:                                              1814.900 100.0%

Memory usage: 579.89 MiB
Date: Mon Oct  2 15:46:56 2023
