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

User:   aes38@compute-51
Date:   Mon Oct  2 15:12:28 2023
Arch:   x86_64
Pid:    2991984
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/mixed.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: 181.32 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: 243.47 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 15:13:27   -18.787192  -0.58  -5.06c   +0.0000           4
iter:   2 15:13:32   -18.800782  -1.31  -4.57c   +0.0000           4
iter:   3 15:13:38   -18.801360  -0.68  -5.18c   -0.0000           4
iter:   4 15:13:45   -18.800475c -0.28  -4.80c   +0.0000           4
iter:   5 15:13:49   -18.802055c -0.50  -4.41c   +0.0000           3
iter:   6 15:13:54   -18.803504c -1.25  -4.13c   +0.0000           3
iter:   7 15:13:58   -18.803930c -1.53  -4.12c   -0.0000           3
iter:   8 15:14:04   -18.803783c -1.01  -4.43c   -0.0000           4
iter:   9 15:14:11   -18.803385c -0.72  -4.78c   -0.0000           5
iter:  10 15:14:15   -18.804277c -1.87  -4.32c   -0.0000           3
iter:  11 15:14:20   -18.804352c -2.10  -4.36c   -0.0000           3
iter:  12 15:14:24   -18.804357c -1.92  -4.17c   -0.0000           3
iter:  13 15:14:29   -18.804196c -1.30  -4.12c   -0.0000           3
iter:  14 15:14:31   -18.804418c -2.56  -4.02c   -0.0000           1
iter:  15 15:14:32   -18.804434c -2.86  -4.02c   -0.0000           1
iter:  16 15:14:35   -18.804434c -2.70  -4.75c   -0.0000           2
iter:  17 15:14:39   -18.804329c -1.59  -4.68c   -0.0000           2
iter:  18 15:14:40   -18.804441c -3.05  -4.38c   -0.0000           1
iter:  19 15:14:42   -18.804448c -3.61  -4.58c   -0.0000           1
iter:  20 15:14:44   -18.804450c -3.27  -4.27c   -0.0000           1
iter:  21 15:14:47   -18.804439c -2.57  -4.72c   -0.0000           2
iter:  22 15:14:49   -18.804450c -3.61  -4.60c   -0.0000           1
iter:  23 15:14:51   -18.804452c -3.99  -4.77c   -0.0000           1
iter:  24 15:14:52   -18.804452c -3.92  -4.72c   -0.0000           1
iter:  25 15:14:54   -18.804451c -3.60  -4.68c   -0.0000           1
iter:  26 15:14:56   -18.804453c -4.39  -5.21c   -0.0000           1
iter:  27 15:14:58   -18.804453c -4.73  -5.35c   -0.0000           1
iter:  28 15:15:01   -18.804453c -4.72  -4.74c   -0.0000           2
iter:  29 15:15:03   -18.804453c -4.83  -5.20c   -0.0000           1
iter:  30 15:15:04   -18.804453c -4.98  -5.34c   -0.0000           1
iter:  31 15:15:06   -18.804453c -5.18  -5.33c   -0.0000           1
iter:  32 15:15:08   -18.804453c -5.19  -5.37c   -0.0000           1
iter:  33 15:15:10   -18.804453c -5.30  -5.42c   -0.0000           1
iter:  34 15:15:13   -18.804453c -5.31  -4.68c   -0.0000           2
iter:  35 15:15:15   -18.804453c -4.93  -5.08c   -0.0000           1
iter:  36 15:15:18   -18.804453c -4.67  -4.55c   -0.0000           2
iter:  37 15:15:21   -18.804453c -4.14  -4.49c   -0.0000           2
iter:  38 15:15:24   -18.804453c -4.34  -4.48c   -0.0000           2
iter:  39 15:15:37   -18.804458c -2.79  -2.12    -0.0000           8
iter:  40 15:15:42   -18.804457c -3.09  -3.50    -0.0000           4
iter:  41 15:15:58   -18.802088c -0.73  -3.33    -0.0000          11
iter:  42 15:16:14   -18.804003c -1.60  -3.12    -0.0000          12
iter:  43 15:16:33   -18.804389c -2.14  -2.59    -0.0000          14
iter:  44 15:16:54   -18.804053c -1.90  -2.80    -0.0000          15
iter:  45 15:17:04   -18.804312c -2.14  -3.43    -0.0000           7
iter:  46 15:17:18   -18.801185c -0.90  -3.28    -0.0000          10
iter:  47 15:17:29   -18.803891c -1.80  -3.84    -0.0000           8
iter:  48 15:19:48   -18.802542c -0.50  -1.86    -0.0000         101
iter:  49 15:20:37   -18.772372  -0.42  -5.39c   -0.0000          36
iter:  50 15:21:05   -18.802084  -1.23  -5.36c   -0.0000          19
iter:  51 15:22:40   -18.937483  +0.29  -1.93    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 15:23:01   -18.801087  -1.02  -4.44c   -0.0000           6
iter:  53 15:23:10   -18.802070  +0.10  -3.89    -0.0000           7
iter:  54 15:23:22   -18.793727  +0.52  -4.73c   +0.0000           8
iter:  55 15:23:31   -18.802990  +0.22  -3.43    -0.0000           7
iter:  56 15:23:43   -18.811611  -0.32  -4.59c   +0.0000           8
iter:  57 15:23:53   -18.780363  +0.86  -3.68    -0.0000           7
iter:  58 15:24:02   -18.812496  +0.04  -4.40c   +0.0000           6
iter:  59 15:24:10   -18.815947  -0.08  -3.69    +0.0000           6
iter:  60 15:24:20   -18.814868c +0.09  -4.58c   +0.0000           7
iter:  61 15:24:31   -18.779980  +0.92  -4.35c   +0.0000           8
iter:  62 15:24:42   -18.810381  +0.46  -3.46    +0.0000           8
iter:  63 15:24:51   -18.822064  +0.16  -3.82    -0.0000           6
iter:  64 15:24:59   -18.828777  -0.37  -3.59    -0.0000           6
iter:  65 15:25:08   -18.801528  +0.79  -4.72c   -0.0000           6
iter:  66 15:25:18   -18.687690  +1.31  -3.94    -0.0000           7
iter:  67 15:25:28   -18.790493  +0.41  -4.18c   -0.0000           7
iter:  68 15:25:42   -17.758830  +2.23  -3.73    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 15:26:32   -17.878494  +1.83  -4.08c   +0.0000          30
iter:  70 15:26:46   -18.367517  +1.44  -1.99    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 15:29:23   -18.086376  +1.18  -4.73c   -0.0000          15
iter:  72 15:29:34   -18.203081  +0.92  -4.33c   -0.0000           8
iter:  73 15:30:00   -15.790204  +2.34  -5.09c   -0.0000          17
iter:  74 15:30:29   -16.114164  +2.44  -5.61c   -0.0000          21
iter:  75 15:32:46   -17.411737  +1.25  -2.26    -0.0000         101
iter:  76 15:33:08   -16.559952  +2.09  -3.50    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 15:33:30   -18.564483  +0.45  -3.57    -0.0000           7
iter:  78 15:33:45   -18.580812  +1.44  -3.63    -0.0000           7
iter:  79 15:33:56   -18.249087  +2.02  -3.79    -0.0000           8
iter:  80 15:34:07   -18.660507  +1.26  -4.81c   -0.0000           8
iter:  81 15:34:18   -18.712174  +1.00  -4.32c   -0.0000           8
iter:  82 15:34:28   -18.741136  +0.67  -3.33    -0.0000           7
iter:  83 15:34:39   -18.775611  +0.06  -2.55    -0.0000           8
iter:  84 15:34:50   -18.649100  +1.47  -4.65c   -0.0000           8
iter:  85 15:35:07   -18.787141  -0.01  -2.95    -0.0000          12
iter:  86 15:35:18   -18.749784  +1.02  -3.40    -0.0000           8
iter:  87 15:35:35   -18.789160  +0.22  -4.03c   -0.0000          12
iter:  88 15:35:46   -18.774485  +0.74  -4.01c   -0.0000           8
iter:  89 15:35:56   -18.788734  +0.42  -3.96    -0.0000           7
iter:  90 15:36:16   -18.802257  -0.60  -3.98    -0.0000          15
iter:  91 15:36:29   -18.803033  -0.57  -2.95    -0.0000           9
iter:  92 15:38:45   -18.797503c +0.08  -2.23    -0.0000         101
iter:  93 15:38:58   -18.800161c +0.04  -5.12c   -0.0000           9
iter:  94 15:39:13   -18.725781  +0.25  -4.88c   -0.0000          11
iter:  95 15:39:24   -18.794635  -0.02  -4.20c   -0.0000           8
iter:  96 15:39:42   -18.734638  +1.11  -4.14c   -0.0000          13
iter:  97 15:39:57   -18.804539  -1.02  -3.72    -0.0000          11
iter:  98 15:40:07   -18.805343  -1.91  -3.39    -0.0000           7
iter:  99 15:40:17   -18.805485c -1.96  -3.28    -0.0000           7
iter: 100 15:40:25   -18.805608c -1.78  -4.85c   -0.0000           6
iter: 101 15:40:33   -18.805109c -0.70  -4.72c   -0.0000           6
iter: 102 15:40:55   -18.801090c -0.04  -3.54    -0.0000          16
iter: 103 15:41:08   -18.803366c -0.14  -3.49    -0.0000           9
iter: 104 15:41:23   -18.802954c -0.37  -3.31    -0.0000          11
iter: 105 15:41:34   -18.805904c -1.69  -3.76    -0.0000           8
iter: 106 15:41:54   -18.805684c -0.86  -3.13    -0.0000          15
iter: 107 15:42:10   -18.806289c -1.87  -3.36    -0.0000          11
iter: 108 15:42:20   -18.806327c -1.56  -4.91c   -0.0000           7
iter: 109 15:42:44   -18.806467c -1.34  -3.48    -0.0000          18
iter: 110 15:42:58   -18.806550c -2.34  -3.10    -0.0000          10
iter: 111 15:43:08   -18.806552c -1.85  -4.04c   -0.0000           7
iter: 112 15:43:27   -18.806427c -1.36  -3.54    -0.0000          14
iter: 113 15:43:50   -18.806674c -2.81  -3.59    -0.0000          16
iter: 114 15:43:59   -18.806706c -3.00  -3.24    -0.0000           7
iter: 115 15:44:22   -18.806687c -1.40  -2.54    -0.0000          17
iter: 116 15:44:43   -18.806792c -2.87  -3.17    -0.0000          15
iter: 117 15:44:50   -18.806836c -2.75  -4.87c   -0.0000           5
iter: 118 15:45:06   -18.805112c -0.37  -2.69    -0.0000          12
iter: 119 15:45:19   -18.807367c -1.22  -3.39    -0.0000           9
iter: 120 15:45:33   -18.805823c -0.71  -3.10    -0.0000          10
iter: 121 15:45:44   -18.807619c -1.34  -3.89    -0.0000           8
iter: 122 15:46:00   -18.808306c -1.43  -2.47    -0.0000          12
iter: 123 15:46:14   -18.808448c -1.99  -3.10    -0.0000          10
iter: 124 15:46:27   -18.808596c -2.18  -4.99c   -0.0000           9
iter: 125 15:46:38   -18.808806c -2.41  -3.10    -0.0000           8
iter: 126 15:46:43   -18.808886c -2.54  -4.46c   -0.0000           4
iter: 127 15:46:56   -18.803329c +0.05  -3.09    -0.0000           9
iter: 128 15:47:06   -18.809258c -0.81  -2.98    -0.0000           7
iter: 129 15:47:15   -18.808954c -0.46  -2.87    -0.0000           7
iter: 130 15:47:27   -18.810363c -0.79  -3.03    -0.0000           8
iter: 131 15:47:35   -18.811484c -1.14  -4.36c   -0.0000           6
iter: 132 15:47:47   -18.812200c -0.40  -3.47    -0.0000           9
iter: 133 15:48:02   -18.802315  +0.50  -3.87    -0.0000          10
iter: 134 15:48:15   -18.809721  +0.22  -3.29    -0.0000          10
iter: 135 15:48:28   -18.817289  -0.27  -3.57    -0.0000           9
iter: 136 15:48:41   -18.818374  -0.20  -4.52c   -0.0000           9
iter: 137 15:48:55   -18.806097  +0.46  -4.51c   -0.0000          10
iter: 138 15:49:10   -18.818875  +0.27  -4.57c   -0.0000          10
iter: 139 15:49:22   -18.829044  -0.43  -5.19c   -0.0000           9
iter: 140 15:49:36   -18.829955  -0.27  -4.93c   -0.0000          10
iter: 141 15:49:55   -18.821566  +0.42  -4.70c   -0.0000          14
iter: 142 15:50:13   -18.766285  +1.04  -5.05c   -0.0000          13
iter: 143 15:50:32   -18.838213  -0.19  -5.05c   -0.0000          14
iter: 144 15:50:53   -18.843878  -1.48  -3.80    -0.0000          15
iter: 145 15:51:07   -18.842941c -0.28  -4.69c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 146 15:51:59   -18.463165  +1.69  -2.16    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 15:52:20   -18.660460  +0.68  -4.25c   +0.0000           7
iter: 148 15:52:32   -18.672862  +0.93  -3.81    +0.0000           9
iter: 149 15:52:44   -18.718459  +0.75  -3.48    +0.0000           9
iter: 150 15:53:04   -18.705947  +1.12  -4.28c   +0.0000          14
iter: 151 15:53:17   -18.676643  +1.34  -4.08c   +0.0000          10
iter: 152 15:53:32   -18.770295  +0.85  -2.83    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 15:53:59   -18.761588  +0.48  -4.25c   -0.0000          10
iter: 154 15:56:16   -18.773427  +0.37  -1.76    -0.0000         101
iter: 155 16:00:53   -18.797321  +0.12  -1.83    +0.0000         101
iter: 156 16:01:07   -18.803964  +0.66  -2.51    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 16:01:35   -18.788541  -0.16  -3.87    +0.0000          10
iter: 158 16:03:53   -18.790043  -0.10  -1.81    -0.0000         101
iter: 159 16:05:45   -18.810707  +0.43  -0.97    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 160 16:06:08   -18.831393  -1.09  -4.67c   -0.0000           7
iter: 161 16:06:18   -18.824149  +0.60  -3.99    -0.0000           7
iter: 162 16:06:28   -18.805068  +0.91  -4.28c   -0.0000           7
iter: 163 16:06:36   -18.845252  -0.56  -3.83    -0.0000           6
iter: 164 16:06:45   -18.846932  -1.04  -4.64c   -0.0000           6
iter: 165 16:06:53   -18.840480  +0.19  -3.50    -0.0000           6
iter: 166 16:07:02   -18.843282  +0.02  -3.88    -0.0000           6
iter: 167 16:07:10   -18.820372  +0.73  -3.89    -0.0000           6
iter: 168 16:07:18   -18.849350  -1.00  -3.72    -0.0000           5
iter: 169 16:07:25   -18.849611  -0.88  -4.38c   -0.0000           5
iter: 170 16:07:32   -18.845048c -0.08  -3.87    +0.0000           5
iter: 171 16:07:39   -18.844637c -0.09  -4.07c   +0.0000           5
iter: 172 16:07:49   -18.842245c -0.03  -5.44c   +0.0000           6
iter: 173 16:07:57   -18.769312  +1.17  -3.80    -0.0000           6
iter: 174 16:08:04   -18.847763  -0.29  -3.99    -0.0000           5
iter: 175 16:08:11   -18.850678  -1.76  -4.03c   -0.0000           5
iter: 176 16:08:17   -18.850572c -1.43  -4.44c   -0.0000           4
iter: 177 16:08:23   -18.850567c -1.43  -4.02c   -0.0000           4
iter: 178 16:08:29   -18.850460c -1.22  -4.50c   -0.0000           4
iter: 179 16:08:35   -18.849605c -0.61  -4.24c   -0.0000           4
iter: 180 16:08:42   -18.850818c -2.17  -4.58c   -0.0000           4
iter: 181 16:08:45   -18.850852c -3.22  -4.80c   -0.0000           2
iter: 182 16:08:48   -18.850852c -3.11  -4.34c   -0.0000           2
iter: 183 16:08:54   -18.850653c -1.44  -4.51c   -0.0000           4
iter: 184 16:08:57   -18.850841c -2.44  -4.37c   -0.0000           2
iter: 185 16:08:59   -18.850863c -3.20  -4.44c   -0.0000           1
iter: 186 16:09:02   -18.850870c -3.49  -4.79c   -0.0000           2
iter: 187 16:09:08   -18.850865c -2.97  -3.79    -0.0000           4
iter: 188 16:09:14   -18.850867c -3.38  -4.67c   -0.0000           4
iter: 189 16:09:17   -18.850870c -3.52  -4.70c   -0.0000           2
iter: 190 16:09:20   -18.850872c -3.81  -4.85c   -0.0000           2
iter: 191 16:09:22   -18.850873c -3.90  -4.63c   -0.0000           1
iter: 192 16:09:25   -18.850872c -3.70  -4.66c   -0.0000           2
iter: 193 16:09:28   -18.850871c -3.73  -4.61c   -0.0000           2
iter: 194 16:09:30   -18.850872c -3.92  -4.81c   -0.0000           1
iter: 195 16:09:32   -18.850873c -4.71  -5.36c   -0.0000           1
iter: 196 16:09:33   -18.850874c -4.73  -5.47c   -0.0000           1
iter: 197 16:09:35   -18.850873c -4.45  -5.24c   -0.0000           1
iter: 198 16:09:37   -18.850873c -4.44  -5.14c   -0.0000           1
iter: 199 16:09:39   -18.850873c -4.70  -5.29c   -0.0000           1
iter: 200 16:09:41   -18.850873c -4.85  -5.49c   -0.0000           1
iter: 201 16:09:42   -18.850874c -5.00  -5.47c   -0.0000           1
iter: 202 16:09:44   -18.850874c -5.01  -5.45c   -0.0000           1
iter: 203 16:09:46   -18.850874c -4.98  -5.52c   -0.0000           1
iter: 204 16:09:48   -18.850874c -5.08  -5.64c   -0.0000           1
iter: 205 16:09:49   -18.850874c -5.11  -5.66c   -0.0000           1
iter: 206 16:09:51   -18.850874c -5.07  -5.65c   -0.0000           1
iter: 207 16:09:53   -18.850874c -5.20  -5.76c   -0.0000           1
iter: 208 16:09:55   -18.850874c -5.21  -5.81c   -0.0000           1
iter: 209 16:09:57   -18.850873c -4.66  -5.57c   -0.0000           1
iter: 210 16:10:00   -18.850874c -5.08  -4.95c   -0.0000           2
iter: 211 16:10:01   -18.850874c -5.06  -5.71c   -0.0000           1
iter: 212 16:10:03   -18.850874c -5.40  -5.89c   -0.0000           1
iter: 213 16:10:05   -18.850873c -4.83  -5.61c   -0.0000           1
iter: 214 16:10:07   -18.850874c -5.32  -6.39c   -0.0000           1
iter: 215 16:10:09   -18.850874c -5.57  -6.04c   -0.0000           1
iter: 216 16:10:10   -18.850874c -5.75  -6.15c   -0.0000           1
iter: 217 16:10:12   -18.850874c -5.33  -5.85c   -0.0000           1
iter: 218 16:10:14   -18.850874c -5.23  -5.88c   -0.0000           1
iter: 219 16:10:17   -18.850873c -4.76  -4.98c   -0.0000           2
iter: 220 16:10:19   -18.850873c -4.96  -5.79c   -0.0000           1
iter: 221 16:10:21   -18.850874c -5.65  -5.73c   -0.0000           1
iter: 222 16:10:24   -18.850874c -5.52  -5.20c   -0.0000           2
iter: 223 16:10:25   -18.850874c -5.77  -5.86c   -0.0000           1
iter: 224 16:10:27   -18.850874c -5.45  -5.56c   -0.0000           1
iter: 225 16:10:30   -18.850872c -3.88  -5.04c   -0.0000           2
iter: 226 16:10:33   -18.850873c -5.22  -4.98c   -0.0000           2
iter: 227 16:10:35   -18.850873c -5.19  -5.32c   -0.0000           1
iter: 228 16:10:40   -18.850873c -4.42  -5.27c   -0.0000           3
iter: 229 16:10:43   -18.850873c -5.14  -5.40c   -0.0000           2
iter: 230 16:10:46   -18.850873c -4.88  -5.25c   -0.0000           2
iter: 231 16:10:48   -18.850873c -5.53  -5.96c   -0.0000           1
iter: 232 16:10:49   -18.850873c -6.04c -6.31c   -0.0000           1

Occupied states converged after 199 e/g evaluations
Unoccupied states are not converged.

Converged after 232 iterations.

Dipole moment: (-0.000101, -0.588628, -0.359154) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.533185)
   1 C  ( 0.000000,  0.000000,  0.029720)
   2 H  ( 0.000000,  0.000000, -0.064065)
   3 H  ( 0.000000,  0.000000, -0.063848)

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

Kinetic:        +17.434044
Potential:      -19.721779
External:        +0.000000
XC:             -16.928584
Entropy (-ST):   +0.000000
Local:           +0.365447
SIC:             +0.000000
--------------------------
Free energy:    -18.850873
Extrapolated:   -18.850873

Spin contamination: 0.994533 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.12956    1.00000    -33.08292    1.00000
    1    -20.09481    1.00000    -20.57153    1.00000
    2    -16.27763    1.00000    -17.50379    1.00000
    3    -15.85721    1.00000    -16.32868    1.00000
    4    -14.69763    1.00000    -15.02487    1.00000
    5     -9.91256    0.00000    -12.56477    1.00000
    6     -6.42987    0.00000     -6.46349    0.00000
    7     -1.97453    0.00000     -1.38551    0.00000
    8     -1.54615    1.00000     -0.32137    0.00000
    9     -0.79085    0.00000     -0.21836    0.00000
   10     -0.00231    0.00000      0.20836    0.00000
   11      0.06538    0.00000      0.42453    0.00000
   12      0.21636    0.00000      0.59793    0.00000
   13      0.28479    0.00000      0.67671    0.00000
   14      0.40253    0.00000      0.70495    0.00000
   15      2.52485    0.00000      0.75445    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.022     0.022   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.351     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:                                0.199     0.199   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.115     0.013   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 1.015     1.015   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3457.187     1.939   0.1% |
 Apply hamiltonian:                          0.163     0.163   0.0% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.021     0.021   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:                3451.534    16.682   0.5% |
  Get Search Direction:                     67.589    67.589   1.9% ||
  Inner loop:                             3362.614    53.281   1.5% ||
   Energy and gradients:                   429.220     9.934   0.3% |
    Unitary gradients:                      18.961    18.961   0.5% |
    e/g grid calculations:                 400.325     8.544   0.2% |
     Apply hamiltonian:                    391.781   391.781  11.2% |---|
   Unitary matrix:                           1.128     1.128   0.0% |
   Update Kohn-Sham energy:               2878.986     0.115   0.0% |
    Density:                                58.096     0.053   0.0% |
     Atomic density matrices:                5.916     5.916   0.2% |
     Mix:                                   42.932    42.932   1.2% |
     Multipole moments:                      0.456     0.456   0.0% |
     Pseudo density:                         8.738     8.694   0.2% |
      Symmetrize density:                    0.044     0.044   0.0% |
    Hamiltonian:                          2820.775     3.456   0.1% |
     Atomic:                                 0.555     0.546   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:          0.845     0.845   0.0% |
     Communicate:                          226.017   226.017   6.4% |--|
     Hartree integrate/restrict:            40.763    40.763   1.2% |
     New Kinetic Energy:                    29.439    29.439   0.8% |
     Poisson:                              229.775     7.725   0.2% |
      Communicate from 1D:                  49.667    49.667   1.4% ||
      Communicate from 2D:                  41.827    41.827   1.2% |
      Communicate to 1D:                    39.991    39.991   1.1% |
      Communicate to 2D:                    51.040    51.040   1.5% ||
      FFT 1D:                               15.392    15.392   0.4% |
      FFT 2D:                               24.133    24.133   0.7% |
     XC 3D grid:                          2285.395  2285.395  65.2% |-------------------------|
     vbar:                                   4.531     4.531   0.1% |
  Orthonormalize:                            4.649     0.097   0.0% |
   calc_s_matrix:                            0.779     0.779   0.0% |
   inverse-cholesky:                         0.775     0.775   0.0% |
   projections:                              0.066     0.066   0.0% |
   rotate_psi_s:                             2.931     2.931   0.1% |
 Hamiltonian:                                1.157     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:                               0.090     0.090   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:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.945     0.945   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              2.347     0.004   0.0% |
  calc_h_matrix:                             2.158     0.065   0.0% |
   Apply hamiltonian:                        2.092     2.092   0.1% |
  diagonalize:                               0.029     0.029   0.0% |
  rotate_psi:                                0.157     0.157   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.659    46.659   1.3% ||
-------------------------------------------------------------------
Total:                                              3505.220 100.0%

Memory usage: 730.01 MiB
Date: Mon Oct  2 16:10:53 2023
