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

User:   aes38@compute-19
Date:   Mon Oct  2 15:27:43 2023
Arch:   x86_64
Pid:    1113550
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/sixthext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the 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: 190.12 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
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': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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.)

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

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.65 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
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 15:28:28   -12.213722  +0.69  -5.29c   -0.0000           8
iter:   2 15:28:47   -14.352466  +0.46  -5.33c   +0.0000           8
iter:   3 15:29:07   -15.846683  +0.90  -4.93c   -0.0000           9
iter:   4 15:29:30   -16.472308  +1.99  -5.21c   +0.0000          10
iter:   5 15:29:57   -15.010901  +2.76  -4.98c   +0.0000          12
iter:   6 15:30:15   -16.451103  +2.42  -5.04c   +0.0000           8
iter:   7 15:30:40   -17.693384  +1.88  -5.51c   +0.0000          11
iter:   8 15:31:10   -17.029698  +2.44  -4.18c   +0.0000          13
iter:   9 15:31:41   -17.902391  +1.87  -5.64c   +0.0000          14
iter:  10 15:32:08   -18.297971  +0.84  -4.45c   +0.0000          12
iter:  11 15:32:33   -18.353400  +0.77  -5.64c   +0.0000          11
iter:  12 15:33:00   -18.239628  +1.59  -5.34c   -0.0000          12
iter:  13 15:33:23   -18.320625  +1.46  -5.43c   -0.0000          10
iter:  14 15:33:51   -18.444374  +0.60  -4.88c   -0.0000          12
iter:  15 15:34:18   -18.467013  -0.06  -5.04c   -0.0000          12
iter:  16 15:34:43   -18.449777  +0.82  -5.47c   -0.0000          11
iter:  17 15:35:07   -18.472252  +0.25  -5.43c   -0.0000          11
iter:  18 15:35:32   -18.476572  +0.28  -5.75c   -0.0000          11
iter:  19 15:35:53   -18.486576  -0.37  -5.35c   -0.0000           9
iter:  20 15:36:20   -18.489175  -0.83  -4.66c   -0.0000          12
iter:  21 15:36:31   -18.489582c -0.63  -5.34c   -0.0000           5
iter:  22 15:36:45   -18.488609c -0.30  -5.43c   -0.0000           6
iter:  23 15:36:57   -18.491159c -0.92  -5.12c   -0.0000           5
iter:  24 15:37:11   -18.491467c -0.93  -4.24c   -0.0000           6
iter:  25 15:37:29   -18.491761c -1.10  -5.43c   -0.0000           8
iter:  26 15:37:39   -18.491510c -0.82  -4.98c   -0.0000           4
iter:  27 15:38:08   -18.492046c -1.39  -5.70c   -0.0000          13
iter:  28 15:38:11   -18.492013c -1.59  -4.38c   -0.0000           1
iter:  29 15:38:23   -18.490875c -1.08  -5.25c   -0.0000           5
iter:  30 15:38:32   -18.491089c -1.20  -5.12c   -0.0000           4
iter:  31 15:38:45   -18.491264c -1.59  -4.91c   -0.0000           5
iter:  32 15:38:54   -18.490769c -1.63  -4.79c   -0.0000           4
iter:  33 15:39:08   -18.490074c -1.44  -5.10c   -0.0000           6
iter:  34 15:39:11   -18.489482c -1.12  -4.12c   -0.0000           1
iter:  35 15:39:21   -18.489779c -1.30  -5.26c   -0.0000           4
iter:  36 15:39:30   -18.490349c -1.53  -5.10c   -0.0000           4
iter:  37 15:39:38   -18.490117c -1.70  -5.41c   -0.0000           3
iter:  38 15:39:45   -18.489561c -1.68  -4.36c   -0.0000           3
iter:  39 15:39:48   -18.489278c -1.78  -4.53c   -0.0000           1
iter:  40 15:39:57   -18.489246c -1.90  -4.87c   -0.0000           4
iter:  41 15:40:09   -18.489328c -2.18  -5.13c   -0.0000           5
iter:  42 15:40:12   -18.489403c -1.78  -4.77c   -0.0000           1
iter:  43 15:40:17   -18.489277c -1.77  -5.52c   -0.0000           2
iter:  44 15:40:31   -18.488950c -1.82  -4.99c   -0.0000           6
iter:  45 15:40:34   -18.488918c -1.94  -5.20c   -0.0000           1
iter:  46 15:40:37   -18.488891c -1.86  -5.18c   -0.0000           1
iter:  47 15:40:40   -18.488809c -1.82  -4.92c   -0.0000           1
iter:  48 15:40:43   -18.488797c -1.91  -5.29c   -0.0000           1
iter:  49 15:40:46   -18.488765c -1.85  -5.09c   -0.0000           1
iter:  50 15:40:56   -18.488778c -2.11  -5.78c   -0.0000           4
iter:  51 15:40:59   -18.488766c -2.20  -5.26c   -0.0000           1
iter:  52 15:41:02   -18.488729c -2.45  -5.51c   -0.0000           1
iter:  53 15:41:09   -18.488653c -2.36  -5.52c   -0.0000           3
iter:  54 15:41:12   -18.488605c -2.35  -5.25c   -0.0000           1
iter:  55 15:41:15   -18.488601c -2.54  -5.37c   -0.0000           1
iter:  56 15:41:18   -18.488540c -2.24  -5.06c   -0.0000           1
iter:  57 15:41:27   -18.488251c -1.57  -5.18c   -0.0000           4
iter:  58 15:41:30   -18.488426c -2.08  -5.23c   -0.0000           1
iter:  59 15:41:33   -18.488449c -2.38  -5.40c   -0.0000           1
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iter: 294 17:17:12   -18.848076c -1.39  -5.25c   -0.0000          24
iter: 295 17:18:03   -18.845317c -0.57  -5.37c   -0.0000          23
iter: 296 17:18:55   -18.845545c -0.57  -5.69c   -0.0000          23
iter: 297 17:19:51   -18.845210c -0.78  -5.07c   -0.0000          25
iter: 298 17:20:44   -18.822324  +0.31  -5.36c   -0.0000          24
iter: 299 17:21:29   -18.844412  -0.42  -4.73c   -0.0000          20
iter: 300 17:22:11   -18.849425  -2.14  -4.91c   -0.0000          19
iter: 301 17:22:47   -18.849544c -2.04  -4.81c   -0.0000          16
iter: 302 17:23:36   -18.849303c -1.44  -4.92c   -0.0000          22
iter: 303 17:24:25   -18.848554c -1.03  -4.89c   -0.0000          22
iter: 304 17:25:12   -18.849664c -1.81  -5.22c   -0.0000          21
iter: 305 17:25:59   -18.849823c -1.89  -5.11c   -0.0000          21
iter: 306 17:26:45   -18.849595c -1.43  -4.63c   -0.0000          21
iter: 307 17:27:34   -18.848564c -0.93  -5.04c   -0.0000          22
iter: 308 17:28:21   -18.849919c -1.69  -4.41c   -0.0000          21
iter: 309 17:29:04   -18.850239c -2.01  -4.49c   -0.0000          19
iter: 310 17:29:42   -18.850176c -1.79  -5.39c   -0.0000          17
iter: 311 17:30:33   -18.849594c -1.17  -4.66c   -0.0000          23
iter: 312 17:31:11   -18.850425c -2.24  -5.08c   -0.0000          17
iter: 313 17:31:58   -18.850477c -2.17  -4.73c   -0.0000          21
iter: 314 17:32:45   -18.850431c -1.95  -4.31c   -0.0000          21
iter: 315 17:33:31   -18.850094c -1.41  -3.57    -0.0000          21
iter: 316 17:34:10   -18.850566c -2.51  -4.50c   -0.0000          17
iter: 317 17:34:47   -18.850607c -2.73  -4.37c   -0.0000          17
iter: 318 17:35:30   -18.850581c -2.38  -5.08c   -0.0000          19
iter: 319 17:36:05   -18.850489c -1.94  -5.28c   -0.0000          16
iter: 320 17:36:41   -18.850599c -2.50  -5.34c   -0.0000          16
iter: 321 17:37:15   -18.850637c -2.80  -5.03c   -0.0000          15
iter: 322 17:37:57   -18.850632c -2.71  -4.88c   -0.0000          19
iter: 323 17:38:33   -18.850529c -1.96  -4.66c   -0.0000          16
iter: 324 17:39:09   -18.850639c -2.62  -5.16c   -0.0000          16
iter: 325 17:40:00   -18.850656c -2.73  -4.95c   -0.0000          23
iter: 326 17:40:36   -18.850646c -2.47  -4.60c   -0.0000          16
iter: 327 17:41:27   -18.850543c -1.91  -5.18c   -0.0000          23
iter: 328 17:42:10   -18.850645c -2.44  -5.06c   -0.0000          19
iter: 329 17:42:50   -18.850669c -2.49  -5.09c   -0.0000          18
iter: 330 17:43:42   -18.850624c -2.09  -5.54c   -0.0000          23
iter: 331 17:44:35   -18.850523c -1.75  -4.88c   -0.0000          24
iter: 332 17:45:09   -18.850712c -2.50  -4.90c   -0.0000          15
iter: 333 17:45:51   -18.850741c -2.69  -4.62c   -0.0000          19
iter: 334 17:46:35   -18.850747c -2.52  -4.24c   -0.0000          20
iter: 335 17:47:27   -18.850658c -1.95  -4.75c   -0.0000          23
iter: 336 17:48:11   -18.850775c -2.84  -4.55c   -0.0000          20
iter: 337 17:48:54   -18.850769c -2.64  -4.54c   -0.0000          19
iter: 338 17:49:47   -18.850708c -2.23  -5.46c   -0.0000          24
iter: 339 17:50:27   -18.850432c -1.52  -5.04c   -0.0000          18
iter: 340 17:51:10   -18.850779c -2.50  -4.29c   -0.0000          19
iter: 341 17:51:48   -18.850813c -2.95  -4.67c   -0.0000          17
iter: 342 17:52:32   -18.850812c -2.73  -4.49c   -0.0000          20
iter: 343 17:53:10   -18.850787c -2.40  -5.07c   -0.0000          17
iter: 344 17:53:55   -18.850784c -2.33  -5.12c   -0.0000          20
iter: 345 17:54:35   -18.850838c -3.24  -3.97    -0.0000          18
iter: 346 17:55:11   -18.850837c -3.16  -4.82c   -0.0000          16
iter: 347 17:55:47   -18.850837c -3.11  -4.69c   -0.0000          16
iter: 348 17:56:34   -18.850819c -2.76  -4.51c   -0.0000          21
iter: 349 17:57:09   -18.850769c -2.19  -4.65c   -0.0000          16
iter: 350 17:57:47   -18.850847c -3.19  -4.42c   -0.0000          17
iter: 351 17:58:21   -18.850856c -3.84  -5.03c   -0.0000          15
iter: 352 17:59:06   -18.850850c -3.26  -4.45c   -0.0000          20
iter: 353 17:59:42   -18.850848c -3.06  -4.86c   -0.0000          16
iter: 354 18:00:20   -18.850856c -3.61  -4.65c   -0.0000          17
iter: 355 18:00:49   -18.850860c -4.10  -5.17c   -0.0000          13
iter: 356 18:01:12   -18.850861c -4.27  -4.97c   -0.0000          10
iter: 357 18:01:41   -18.850861c -4.11  -4.40c   -0.0000          13
iter: 358 18:02:04   -18.850861c -4.30  -5.02c   -0.0000          10
iter: 359 18:02:24   -18.850861c -4.66  -4.61c   -0.0000           9
iter: 360 18:02:56   -18.850860c -4.39  -5.38c   -0.0000          14
iter: 361 18:03:16   -18.850861c -4.24  -4.49c   -0.0000           9
iter: 362 18:03:48   -18.850861c -4.31  -5.41c   -0.0000          14
iter: 363 18:04:20   -18.850862c -4.42  -5.20c   -0.0000          14
iter: 364 18:04:51   -18.850862c -4.35  -4.98c   -0.0000          14
iter: 365 18:05:23   -18.850861c -3.95  -4.88c   -0.0000          14
iter: 366 18:05:54   -18.850861c -4.37  -4.95c   -0.0000          14
iter: 367 18:06:26   -18.850861c -4.40  -4.88c   -0.0000          14
iter: 368 18:07:01   -18.850861c -4.08  -5.16c   -0.0000          16
iter: 369 18:07:37   -18.850861c -4.33  -5.06c   -0.0000          16
iter: 370 18:08:08   -18.850862c -4.18  -5.14c   -0.0000          14
iter: 371 18:08:31   -18.850863c -4.77  -4.91c   -0.0000          10
iter: 372 18:09:03   -18.850863c -4.83  -5.33c   -0.0000          14
iter: 373 18:09:39   -18.850863c -4.49  -4.99c   -0.0000          16
iter: 374 18:10:02   -18.850863c -4.80  -5.04c   -0.0000          10
iter: 375 18:10:33   -18.850863c -4.86  -5.58c   -0.0000          14
iter: 376 18:11:02   -18.850863c -4.84  -5.35c   -0.0000          13
iter: 377 18:11:18   -18.850863c -5.10  -5.34c   -0.0000           7
iter: 378 18:11:45   -18.850863c -5.30  -5.31c   -0.0000          12
iter: 379 18:12:04   -18.850863c -5.22  -5.61c   -0.0000           8
iter: 380 18:12:22   -18.850863c -5.37  -4.68c   -0.0000           8
iter: 381 18:12:40   -18.850862c -4.18  -5.37c   -0.0000           8
iter: 382 18:13:01   -18.850863c -5.35  -5.01c   -0.0000           9
iter: 383 18:13:28   -18.850864c -5.73  -4.81c   -0.0000          12
iter: 384 18:13:51   -18.850864c -5.48  -4.99c   -0.0000          10
iter: 385 18:14:23   -18.850863c -4.84  -5.21c   -0.0000          14
iter: 386 18:15:09   -18.850858c -3.83  -5.18c   -0.0000          21
iter: 387 18:15:54   -18.850862c -4.02  -4.65c   -0.0000          20
iter: 388 18:16:29   -18.850861c -3.71  -4.18c   -0.0000          16
iter: 389 18:16:59   -18.850864c -5.39  -4.78c   -0.0000          13
iter: 390 18:17:28   -18.850863c -5.03  -4.99c   -0.0000          13
iter: 391 18:17:44   -18.850864c -5.44  -5.16c   -0.0000           7
iter: 392 18:18:04   -18.850864c -5.66  -4.04c   -0.0000           9
iter: 393 18:18:14   -18.850864c -5.32  -5.07c   -0.0000           4
iter: 394 18:18:37   -18.850862c -4.27  -4.98c   -0.0000          10
iter: 395 18:19:02   -18.850863c -5.03  -5.30c   -0.0000          11
iter: 396 18:19:18   -18.850863c -5.18  -5.68c   -0.0000           7
iter: 397 18:19:34   -18.850864c -5.77  -5.25c   -0.0000           7
iter: 398 18:19:59   -18.850864c -5.54  -5.54c   -0.0000          11
iter: 399 18:20:22   -18.850863c -5.03  -5.20c   -0.0000          10
iter: 400 18:20:51   -18.850864c -5.14  -4.93c   -0.0000          13
iter: 401 18:21:14   -18.850863c -4.87  -5.23c   -0.0000          10
iter: 402 18:21:43   -18.850864c -5.28  -4.77c   -0.0000          13
iter: 403 18:21:59   -18.850864c -5.69  -5.48c   -0.0000           7
iter: 404 18:22:13   -18.850864c -5.25  -3.71    -0.0000           6
iter: 405 18:23:00   -18.850837c -2.97  -4.55c   -0.0000          21
iter: 406 18:23:43   -18.850864c -5.04  -4.44c   -0.0000          19
iter: 407 18:24:03   -18.850864c -5.13  -5.01c   -0.0000           9
iter: 408 18:24:30   -18.850864c -5.73  -5.31c   -0.0000          12
iter: 409 18:24:48   -18.850863c -4.67  -5.69c   -0.0000           8
iter: 410 18:25:18   -18.850864c -5.57  -5.07c   -0.0000          13
iter: 411 18:25:27   -18.850864c -6.26c -5.03c   -0.0000           4

Occupied states converged after 4712 e/g evaluations
Unoccupied states are not converged.

Converged after 411 iterations.

Dipole moment: (0.000008, -0.588171, -0.359597) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.533183)
   1 C  ( 0.000000,  0.000000,  0.029711)
   2 H  ( 0.000000,  0.000000, -0.064062)
   3 H  ( 0.000000,  0.000000, -0.063846)

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

Kinetic:        +17.436730
Potential:      -19.724204
External:        +0.000000
XC:             -16.928836
Entropy (-ST):   +0.000000
Local:           +0.365446
SIC:             +0.000000
--------------------------
Free energy:    -18.850864
Extrapolated:   -18.850864

Spin contamination: 0.994528 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.12919    1.00000    -33.08252    1.00000
    1    -20.09452    1.00000    -20.57123    1.00000
    2    -16.27738    1.00000    -17.50351    1.00000
    3    -15.85682    1.00000    -16.32828    1.00000
    4    -14.69727    1.00000    -15.02447    1.00000
    5     -9.82193    0.00000    -12.56445    1.00000
    6     -4.14366    0.00000     -6.34755    0.00000
    7     -1.76646    0.00000     -1.48278    0.00000
    8     -1.54613    1.00000      1.23180    0.00000
    9      1.72044    0.00000      2.24881    0.00000
   10      5.13345    0.00000      6.19937    0.00000
   11      6.82429    0.00000      7.11759    0.00000
   12      8.99656    0.00000      8.07299    0.00000
   13     11.14215    0.00000     10.51653    0.00000
   14     12.38526    0.00000     11.88360    0.00000
   15     15.35489    0.00000     14.08620    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.048     0.048   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.996     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.256     0.256   0.0% |
 Hartree integrate/restrict:                 0.032     0.032   0.0% |
 Poisson:                                    0.230     0.006   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.064     0.064   0.0% |
  Communicate to 1D:                         0.031     0.031   0.0% |
  Communicate to 2D:                         0.068     0.068   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.469     1.469   0.0% |
 vbar:                                       0.007     0.007   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               10660.359     2.166   0.0% |
 Apply hamiltonian:                          0.234     0.234   0.0% |
 Density:                                    0.045     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.038     0.038   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.006     0.006   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               10655.993    51.127   0.5% |
  Get Search Direction:                    225.647   225.647   2.1% ||
  Inner loop:                            10365.016   187.495   1.8% ||
   Energy and gradients:                  1182.604    38.370   0.4% |
    Unitary gradients:                      50.178    50.178   0.5% |
    e/g grid calculations:                1094.056    37.874   0.4% |
     Apply hamiltonian:                   1056.183  1056.183   9.9% |---|
   Unitary matrix:                           2.596     2.596   0.0% |
   Update Kohn-Sham energy:               8992.321     0.198   0.0% |
    Density:                               195.261     0.112   0.0% |
     Atomic density matrices:               18.694    18.694   0.2% |
     Mix:                                  151.659   151.659   1.4% ||
     Multipole moments:                      0.641     0.641   0.0% |
     Pseudo density:                        24.154    24.052   0.2% |
      Symmetrize density:                    0.103     0.103   0.0% |
    Hamiltonian:                          8796.863    10.875   0.1% |
     Atomic:                                 1.228     1.207   0.0% |
      XC Correction:                         0.021     0.021   0.0% |
     Calculate atomic Hamiltonians:          1.515     1.515   0.0% |
     Communicate:                          578.509   578.509   5.4% |-|
     Hartree integrate/restrict:           170.383   170.383   1.6% ||
     New Kinetic Energy:                    83.062    83.062   0.8% |
     Poisson:                              914.872    25.591   0.2% |
      Communicate from 1D:                 222.405   222.405   2.1% ||
      Communicate from 2D:                 238.015   238.015   2.2% ||
      Communicate to 1D:                   128.600   128.600   1.2% |
      Communicate to 2D:                   186.260   186.260   1.7% ||
      FFT 1D:                               46.695    46.695   0.4% |
      FFT 2D:                               67.307    67.307   0.6% |
     XC 3D grid:                          7018.045  7018.045  65.8% |-------------------------|
     vbar:                                  18.374    18.374   0.2% |
  Orthonormalize:                           14.202     0.176   0.0% |
   calc_s_matrix:                            1.962     1.962   0.0% |
   inverse-cholesky:                         2.335     2.335   0.0% |
   projections:                              0.108     0.108   0.0% |
   rotate_psi_s:                             9.622     9.622   0.1% |
 Hamiltonian:                                1.886     0.004   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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.185     0.005   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.061     0.061   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.013     0.013   0.0% |
  XC 3D grid:                                1.520     1.520   0.0% |
  vbar:                                      0.008     0.008   0.0% |
 Orthonormalize:                             0.035     0.000   0.0% |
  Orthonormalize:                            0.035     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.334     5.334   0.0% |
-------------------------------------------------------------------
Total:                                             10667.738 100.0%

Memory usage: 544.57 MiB
Date: Mon Oct  2 18:25:31 2023
