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

User:   aes38@compute-32
Date:   Mon Aug 21 10:27:11 2023
Arch:   x86_64
Pid:    1450568
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/Real/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.69 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.69 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
                         energy  eigst   dens
iter:   1 10:30:17   -13.177729  +0.16  -4.67c   -0.0000
iter:   2 10:31:48   -13.505139  -0.65  -4.07c   -0.0000
iter:   3 10:33:07   -13.567540  -0.97  -4.59c   -0.0000
iter:   4 10:34:28   -13.674483  -0.42  -4.06c   -0.0000
iter:   5 10:35:56   -13.704191  +0.44  -4.46c   -0.0000
iter:   6 10:37:15   -13.849329  +0.36  -3.71    -0.0000
iter:   7 10:38:40   -13.889032  +1.29  -1.81    -0.0000
iter:   8 10:40:10   -13.234547  +0.12  -2.37    -0.0000
iter:   9 10:42:36   -13.264713  -0.56  -4.69c   -0.0000
iter:  10 10:43:45   -13.284414  -0.83  -4.07c   -0.0000
iter:  11 10:45:12   -12.575112  +2.14  -1.85    -0.0000
iter:  12 10:46:41   -13.057381  +1.95  -2.38    -0.0000
iter:  13 10:48:30   -14.019167  +0.78  -4.57c   +0.0000
iter:  14 10:49:31   -14.022013  +1.16  -4.15c   +0.0000
iter:  15 10:50:41   -14.085211  +0.72  -4.50c   -0.0000
iter:  16 10:51:51   -13.782187  +1.89  -4.61c   -0.0000
iter:  17 10:52:54   -14.117515  -0.04  -4.66c   -0.0000
iter:  18 10:53:52   -14.123009  -0.10  -4.55c   +0.0000
iter:  19 10:54:55   -14.120251c +0.48  -4.31c   +0.0000
iter:  20 10:56:00   -14.083358  +1.11  -4.34c   +0.0000
iter:  21 10:57:03   -14.089008  +1.12  -4.26c   -0.0000
iter:  22 10:58:00   -14.143112  -0.04  -4.35c   +0.0000
iter:  23 10:58:52   -14.141863  +0.45  -3.76    +0.0000
iter:  24 10:59:55   -14.147896  +0.54  -4.38c   +0.0000
iter:  25 11:01:07   -13.744439  +2.00  -3.94    +0.0000
iter:  26 11:02:18   -14.167954  +0.83  -4.24c   +0.0000
iter:  27 11:03:28   -14.166316  +1.20  -4.02c   +0.0000
iter:  28 11:04:45   -14.044157  +1.71  -4.91c   +0.0000
iter:  29 11:06:04   -13.961765  +1.89  -4.10c   +0.0000
iter:  30 11:07:02   -14.121384  +1.60  -3.20    +0.0000
iter:  31 11:08:06   -14.236921  +1.39  -3.35    +0.0000
iter:  32 11:09:43   -13.411429  +0.71  -4.25c   -0.0000
iter:  33 11:10:29   -13.405235  +1.23  -4.00    -0.0000
iter:  34 11:11:20   -13.465167  +1.04  -3.99    -0.0000
iter:  35 11:12:13   -13.225237  +1.83  -3.80    -0.0000
iter:  36 11:13:11   -13.522190  +0.28  -4.85c   -0.0000
iter:  37 11:14:09   -13.479387  +1.33  -4.72c   -0.0000
iter:  38 11:15:11   -13.467870  +1.50  -4.87c   -0.0000
iter:  39 11:15:56   -13.597241  +0.81  -4.45c   -0.0000
iter:  40 11:16:37   -13.608633  +0.75  -5.13c   -0.0000
iter:  41 11:17:29   -13.489595  +1.58  -3.96    -0.0000
iter:  42 11:18:16   -13.394134  +1.79  -4.05c   -0.0000
iter:  43 11:18:58   -13.645244  +0.71  -4.60c   -0.0000
iter:  44 11:19:40   -13.672631  -0.01  -4.90c   -0.0000
iter:  45 11:20:22   -13.513581  +1.66  -4.25c   -0.0000
iter:  46 11:21:04   -13.176523  +2.13  -3.91    -0.0000
iter:  47 11:21:56   -13.205357  +2.12  -4.54c   -0.0000
iter:  48 11:22:48   -13.338397  +2.04  -4.82c   -0.0000
iter:  49 11:23:45   -13.703558  +1.54  -4.20c   -0.0000
iter:  50 11:24:43   -13.868919  +0.94  -4.02c   -0.0000
iter:  51 11:25:46   -13.867355  +1.34  -3.93    -0.0000
iter:  52 11:26:26   -13.965186  +0.68  -3.54    +0.0000
iter:  53 11:27:13   -13.892695  +1.45  -3.86    +0.0000
iter:  54 11:28:12   -13.832554  +1.74  -3.04    +0.0000
iter:  55 11:29:16   -13.536048  +1.77  -1.91    -0.0000
iter:  56 11:30:26   -15.583533  +0.89  -4.83c   -0.0000
iter:  57 11:31:03   -15.555472  +1.31  -3.43    +0.0000
iter:  58 11:31:45   -15.572749  +1.46  -4.89c   +0.0000
iter:  59 11:32:33   -14.432312  +2.46  -4.87c   +0.0000
iter:  60 11:33:14   -15.681712  +0.83  -4.33c   -0.0000
iter:  61 11:33:52   -15.721663  -0.17  -4.61c   -0.0000
iter:  62 11:34:28   -15.728782  +0.02  -4.45c   -0.0000
iter:  63 11:35:04   -15.731912  +0.09  -4.76c   -0.0000
iter:  64 11:35:44   -15.652888  +1.31  -5.62c   -0.0000
iter:  65 11:36:21   -15.738675  -0.94  -4.31c   -0.0000
iter:  66 11:36:53   -15.739452  -2.01  -4.57c   -0.0000
iter:  67 11:37:30   -15.739275c -0.77  -5.49c   -0.0000
iter:  68 11:38:02   -15.735845c -0.00  -4.37c   -0.0000
iter:  69 11:38:34   -15.739797c -1.13  -4.82c   -0.0000
iter:  70 11:39:06   -15.740168c -2.81  -4.93c   -0.0000
iter:  71 11:39:38   -15.740136c -1.69  -4.90c   -0.0000
iter:  72 11:40:10   -15.740101c -1.43  -4.95c   -0.0000
iter:  73 11:40:43   -15.739861c -1.01  -4.77c   -0.0000
iter:  74 11:41:08   -15.740270c -3.14  -4.61c   -0.0000
iter:  75 11:41:35   -15.740275c -4.12  -5.16c   -0.0000
iter:  76 11:42:03   -15.740272c -2.79  -4.75c   +0.0000
iter:  77 11:42:30   -15.740260c -2.32  -4.55c   +0.0000
iter:  78 11:42:56   -15.740280c -3.55  -4.81c   +0.0000
iter:  79 11:43:23   -15.740281c -4.07  -5.04c   +0.0000
iter:  80 11:43:46   -15.740281c -3.66  -4.87c   +0.0000
iter:  81 11:44:07   -15.740277c -2.89  -4.75c   +0.0000
iter:  82 11:44:29   -15.740282c -4.88  -5.09c   +0.0000
iter:  83 11:44:51   -15.740282c -4.95  -5.11c   +0.0000
iter:  84 11:45:13   -15.740282c -4.66  -4.99c   +0.0000
iter:  85 11:45:34   -15.740283c -5.23  -5.08c   +0.0000
iter:  86 11:45:56   -15.740282c -4.49  -5.02c   +0.0000
iter:  87 11:46:12   -15.740283c -6.03  -5.58c   +0.0000
iter:  88 11:46:29   -15.740283c -6.32  -5.95c   +0.0000
iter:  89 11:46:45   -15.740283c -5.61  -5.54c   +0.0000
iter:  90 11:47:07   -15.740283c -5.65  -5.05c   +0.0000
iter:  91 11:47:28   -15.740283c -6.08  -5.39c   +0.0000
iter:  92 11:47:45   -15.740283c -5.82  -5.96c   +0.0000
iter:  93 11:48:02   -15.740283c -7.28  -5.98c   +0.0000
iter:  94 11:48:19   -15.740283c -6.81  -6.20c   +0.0000
iter:  95 11:48:35   -15.740283c -6.33  -5.87c   +0.0000
iter:  96 11:48:52   -15.740283c -5.86  -5.90c   +0.0000
iter:  97 11:49:09   -15.740283c -6.08  -6.37c   +0.0000
iter:  98 11:49:26   -15.740283c -7.16  -6.11c   +0.0000
iter:  99 11:49:42   -15.740283c -7.14  -6.36c   +0.0000
iter: 100 11:49:59   -15.740283c -7.10  -6.15c   +0.0000
iter: 101 11:50:16   -15.740283c -6.53  -6.24c   +0.0000
iter: 102 11:50:32   -15.740283c -7.23  -6.46c   +0.0000
iter: 103 11:50:48   -15.740283c -7.68c -6.70c   +0.0000

Occupied states converged after 146 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:50:53  -12.345663     5.7e+00
iter:   2  11:51:00  -12.375202     1.5e+01
iter:   3  11:51:08  -12.419167     8.9e+00
iter:   4  11:51:16  -12.555994     6.9e+00
iter:   5  11:51:23  -12.553251     2.7e+00
iter:   6  11:51:31  -12.489529     2.6e+00
iter:   7  11:51:39  -12.459808     2.5e+00
iter:   8  11:51:46  -12.510149     3.1e+00
iter:   9  11:51:54  -12.545039     2.5e+00
iter:  10  11:52:02  -12.565829     7.6e+00
iter:  11  11:52:10  -12.562836     1.3e+00
iter:  12  11:52:18  -12.562663     2.4e+00
iter:  13  11:52:25  -12.560985     1.5e+00
iter:  14  11:52:33  -12.569925     1.9e+00
iter:  15  11:52:41  -12.576267     1.4e+00
iter:  16  11:52:49  -12.580323     9.3e-01
iter:  17  11:52:57  -12.581255     5.1e-01
iter:  18  11:53:05  -12.579122     1.4e+00
iter:  19  11:53:12  -12.577138     1.7e+00
iter:  20  11:53:20  -12.581087     6.1e-01
iter:  21  11:53:27  -12.583456     5.5e-01
iter:  22  11:53:35  -12.582043     5.6e-01
iter:  23  11:53:42  -12.565392     2.0e+01
iter:  24  11:53:50  -12.559951     5.1e+00
iter:  25  11:53:58  -12.574166     7.8e+00
iter:  26  11:54:06  -12.580929     8.1e-01
iter:  27  11:54:13  -12.579248     1.9e+00
iter:  28  11:54:21  -12.580603     2.3e+00
iter:  29  11:54:29  -12.583866     2.1e+00
iter:  30  11:54:36  -12.584286     2.9e+00
iter:  31  11:54:44  -12.584880     1.1e+00
iter:  32  11:54:52  -12.585938     7.3e-02
iter:  33  11:54:59  -12.586834     7.0e-02
iter:  34  11:55:07  -12.587795     6.0e-01
iter:  35  11:55:15  -12.583939     7.1e-01
iter:  36  11:55:23  -12.586167     8.7e-02
iter:  37  11:55:30  -12.587033     5.5e-02
iter:  38  11:55:38  -12.587692     1.0e-01
iter:  39  11:55:45  -12.587459     1.1e-01
iter:  40  11:55:53  -12.582490     1.3e+01
iter:  41  11:56:00  -12.586548     5.8e-01
iter:  42  11:56:08  -12.587651     3.7e-01
iter:  43  11:56:16  -12.587761     4.2e-03
iter:  44  11:56:23  -12.587710     1.8e-01
iter:  45  11:56:31  -12.587609     7.5e-02
iter:  46  11:56:38  -12.587094     1.0e+00
iter:  47  11:56:46  -12.587603     8.9e-03
iter:  48  11:56:54  -12.587684     2.3e-03
iter:  49  11:57:01  -12.587769     6.8e-03
iter:  50  11:57:09  -12.587706     1.1e-02
iter:  51  11:57:17  -12.587288     9.3e-01
iter:  52  11:57:24  -12.587677     1.1e-02
iter:  53  11:57:32  -12.587710     1.7e-03
iter:  54  11:57:39  -12.587747     3.7e-02
iter:  55  11:57:47  -12.587677     3.2e-02
iter:  56  11:57:55  -12.587618     1.7e-01
iter:  57  11:58:02  -12.587643     1.5e-01
iter:  58  11:58:10  -12.587730     5.3e-03
iter:  59  11:58:17  -12.587742     2.2e-03
iter:  60  11:58:25  -12.587737     1.2e-02
iter:  61  11:58:33  -12.587698     2.2e-02
iter:  62  11:58:41  -12.587600     1.9e-02
iter:  63  11:58:49  -12.587636     1.6e-03
iter:  64  11:58:56  -12.587696     3.8e-03
iter:  65  11:59:04  -12.587709     8.8e-03
iter:  66  11:59:12  -12.587627     3.1e-02
iter:  67  11:59:19  -12.587672     1.6e-03
iter:  68  11:59:27  -12.587694     1.2e-03
iter:  69  11:59:35  -12.587699     3.3e-03
iter:  70  11:59:42  -12.587696     2.5e-02
iter:  71  11:59:50  -12.587705     1.4e-03
iter:  72  11:59:58  -12.587717     4.8e-04

Unoccupied orbitals converged after 72 iterations

Converged after 103 iterations.

Dipole moment: (0.000111, 0.000382, 0.528527) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.504747)
   1 C  ( 0.000000,  0.000000,  0.047333)
   2 H  ( 0.000000,  0.000000, -0.063130)
   3 H  ( 0.000000,  0.000000, -0.063127)

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

Kinetic:        +19.009052
Potential:      -21.593363
External:        +0.000000
XC:             -13.527475
Entropy (-ST):   +0.000000
Local:           +0.371504
SIC:             +0.000000
--------------------------
Free energy:    -15.740283
Extrapolated:   -15.740283

Spin contamination: 0.940463 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.27687    1.00000    -32.14265    1.00000
    1    -19.12587    1.00000    -19.45982    1.00000
    2    -15.64179    1.00000    -16.69422    1.00000
    3    -15.33545    1.00000    -15.74660    1.00000
    4    -14.30053    1.00000    -14.64913    1.00000
    5     -9.81677    0.00000    -11.68379    1.00000
    6     -6.30818    0.00000     -6.28139    0.00000
    7     -2.14503    1.00000     -1.27725    0.00000
    8     -1.23287    0.00000     -0.64824    0.00000
    9     -1.14093    0.00000     -0.21645    0.00000
   10     -0.71634    0.00000      0.10814    0.00000
   11     -0.30021    0.00000      0.35326    0.00000
   12      0.02628    0.00000      0.51201    0.00000
   13      0.06043    0.00000      0.57228    0.00000
   14      0.09026    0.00000      0.68831    0.00000
   15      0.24349    0.00000      0.72006    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.356     0.356   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.010     0.018   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.012     0.012   0.0% |
 Communicate:                                0.114     0.114   0.0% |
 Hartree integrate/restrict:                 0.223     0.223   0.0% |
 Poisson:                                    0.698     0.054   0.0% |
  Communicate from 1D:                       0.094     0.094   0.0% |
  Communicate from 2D:                       0.122     0.122   0.0% |
  Communicate to 1D:                         0.096     0.096   0.0% |
  Communicate to 2D:                         0.130     0.130   0.0% |
  FFT 1D:                                    0.078     0.078   0.0% |
  FFT 2D:                                    0.124     0.124   0.0% |
 XC 3D grid:                                 2.935     2.935   0.1% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5577.152     9.757   0.2% |
 Apply hamiltonian:                          1.056     1.056   0.0% |
 Direct Minimisation step:                5526.888   198.795   3.6% ||
  Get Search Direction:                   1486.395  1486.395  26.6% |----------|
  Gradient unoccupied orbitals:             74.649    16.901   0.3% |
   Apply hamiltonian:                       48.465    48.465   0.9% |
   Orthonormalize:                           9.282     0.050   0.0% |
    calc_s_matrix:                           1.086     1.086   0.0% |
    inverse-cholesky:                        4.944     4.944   0.1% |
    projections:                             0.011     0.011   0.0% |
    rotate_psi_s:                            3.192     3.192   0.1% |
  Inner loop:                             3752.296    74.870   1.3% ||
   Energy and gradients:                   919.899     6.736   0.1% |
    Unitary gradients:                      68.656    68.656   1.2% |
    e/g grid calculations:                 844.507     9.280   0.2% |
     Apply hamiltonian:                    835.227   835.227  14.9% |-----|
   Unitary matrix:                           0.464     0.464   0.0% |
   Update Kohn-Sham energy:               2757.063     0.045   0.0% |
    Density:                               208.630     0.021   0.0% |
     Atomic density matrices:               26.814    26.814   0.5% |
     Mix:                                  157.279   157.279   2.8% ||
     Multipole moments:                      8.936     8.936   0.2% |
     Pseudo density:                        15.580    15.566   0.3% |
      Symmetrize density:                    0.014     0.014   0.0% |
    Hamiltonian:                          2548.388     1.784   0.0% |
     Atomic:                                 0.205     0.202   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.318     0.318   0.0% |
     Communicate:                           90.449    90.449   1.6% ||
     Hartree integrate/restrict:            81.658    81.658   1.5% ||
     New Kinetic Energy:                   340.584   340.584   6.1% |-|
     Poisson:                              365.256    22.448   0.4% |
      Communicate from 1D:                  64.475    64.475   1.2% |
      Communicate from 2D:                  62.342    62.342   1.1% |
      Communicate to 1D:                    48.658    48.658   0.9% |
      Communicate to 2D:                    77.388    77.388   1.4% ||
      FFT 1D:                               31.413    31.413   0.6% |
      FFT 2D:                               58.531    58.531   1.0% |
     XC 3D grid:                          1662.114  1662.114  29.7% |-----------|
     vbar:                                   6.020     6.020   0.1% |
  Orthonormalize:                           14.752     0.037   0.0% |
   calc_s_matrix:                            1.897     1.897   0.0% |
   inverse-cholesky:                         8.045     8.045   0.1% |
   projections:                              0.016     0.016   0.0% |
   rotate_psi_s:                             4.757     4.757   0.1% |
 Inner loop:                                25.081     0.462   0.0% |
  Energy and gradients:                      5.421     0.036   0.0% |
   Unitary gradients:                        0.415     0.415   0.0% |
   e/g grid calculations:                    4.970     0.067   0.0% |
    Apply hamiltonian:                       4.904     4.904   0.1% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  19.196     0.000   0.0% |
   Density:                                  1.578     0.000   0.0% |
    Atomic density matrices:                 0.279     0.279   0.0% |
    Mix:                                     1.153     1.153   0.0% |
    Multipole moments:                       0.036     0.036   0.0% |
    Pseudo density:                          0.109     0.109   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             17.618     0.012   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.628     0.628   0.0% |
    Hartree integrate/restrict:              0.557     0.557   0.0% |
    New Kinetic Energy:                      2.152     2.152   0.0% |
    Poisson:                                 2.902     0.134   0.0% |
     Communicate from 1D:                    0.553     0.553   0.0% |
     Communicate from 2D:                    0.731     0.731   0.0% |
     Communicate to 1D:                      0.335     0.335   0.0% |
     Communicate to 2D:                      0.532     0.532   0.0% |
     FFT 1D:                                 0.170     0.170   0.0% |
     FFT 2D:                                 0.446     0.446   0.0% |
    XC 3D grid:                             11.322    11.322   0.2% |
    vbar:                                    0.042     0.042   0.0% |
 Orthonormalize:                             0.136     0.000   0.0% |
  Orthonormalize:                            0.136     0.000   0.0% |
   calc_s_matrix:                            0.013     0.013   0.0% |
   inverse-cholesky:                         0.082     0.082   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.041     0.041   0.0% |
 Subspace diag:                             14.235     0.003   0.0% |
  calc_h_matrix:                            13.047     0.331   0.0% |
   Apply hamiltonian:                       12.716    12.716   0.2% |
  diagonalize:                               0.830     0.830   0.0% |
  rotate_psi:                                0.355     0.355   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.292    15.292   0.3% |
-------------------------------------------------------------------
Total:                                              5596.812 100.0%

Memory usage: 1.62 GiB
Date: Mon Aug 21 12:00:28 2023
