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

User:   aes38@compute-61
Date:   Wed Aug 16 04:10:52 2023
Arch:   x86_64
Pid:    421401
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/secondext
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: 8
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: {force_complex_dtype: True,
         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: 452.84 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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: 1902.25 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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 04:12:37   -15.374798  +0.10  -4.54c   -0.0000
iter:   2 04:13:21   -15.643333  -0.68  -5.26c   -0.0000
iter:   3 04:13:56   -15.681354  -1.11  -3.60    -0.0000
iter:   4 04:14:35   -15.706806  -0.66  -5.11c   -0.0000
iter:   5 04:15:13   -15.703679  -0.18  -5.07c   -0.0000
iter:   6 04:15:47   -15.727490  -0.96  -5.23c   -0.0000
iter:   7 04:16:16   -15.733115  -1.10  -4.76c   -0.0000
iter:   8 04:16:44   -15.728797c +0.27  -4.65c   -0.0000
iter:   9 04:17:13   -15.710977  +0.81  -4.70c   -0.0000
iter:  10 04:17:37   -15.738326  -1.14  -4.55c   -0.0000
iter:  11 04:18:02   -15.738829  -1.65  -4.90c   -0.0000
iter:  12 04:18:27   -15.737949c -0.45  -4.35c   -0.0000
iter:  13 04:18:51   -15.738238c -0.45  -4.33c   -0.0000
iter:  14 04:19:16   -15.718166  +0.69  -3.97    -0.0000
iter:  15 04:19:40   -15.739987  -1.73  -4.37c   -0.0000
iter:  16 04:20:00   -15.740137  -3.04  -4.73c   -0.0000
iter:  17 04:20:24   -15.740092c -1.40  -4.77c   -0.0000
iter:  18 04:20:48   -15.739580c -0.78  -4.83c   -0.0000
iter:  19 04:21:08   -15.740253c -2.36  -4.82c   -0.0000
iter:  20 04:21:19   -15.740272c -3.34  -4.57c   -0.0000
iter:  21 04:21:40   -15.740274c -2.98  -4.37c   -0.0000
iter:  22 04:22:01   -15.740268c -2.56  -4.50c   -0.0000
iter:  23 04:22:20   -15.740280c -3.59  -4.76c   -0.0000
iter:  24 04:22:32   -15.740281c -4.31  -4.70c   -0.0000
iter:  25 04:22:51   -15.740277c -2.95  -4.89c   -0.0000
iter:  26 04:23:03   -15.740280c -3.23  -4.53c   -0.0000
iter:  27 04:23:14   -15.740282c -4.56  -4.98c   -0.0000
iter:  28 04:23:25   -15.740282c -5.16  -5.21c   -0.0000
iter:  29 04:23:36   -15.740282c -4.39  -4.86c   -0.0000
iter:  30 04:23:47   -15.740281c -3.40  -4.83c   -0.0000
iter:  31 04:23:57   -15.740283c -4.96  -5.43c   -0.0000
iter:  32 04:24:09   -15.740283c -6.48  -5.73c   -0.0000
iter:  33 04:24:20   -15.740283c -5.35  -5.37c   -0.0000
iter:  34 04:24:31   -15.740283c -5.18  -5.50c   -0.0000
iter:  35 04:24:43   -15.740282c -4.52  -5.28c   -0.0000
iter:  36 04:24:53   -15.740283c -6.60  -5.78c   -0.0000
iter:  37 04:25:05   -15.740283c -6.47  -6.14c   -0.0000
iter:  38 04:25:16   -15.740283c -5.92  -5.80c   -0.0000
iter:  39 04:25:27   -15.740283c -4.86  -5.67c   -0.0000
iter:  40 04:25:38   -15.740283c -6.28  -6.05c   -0.0000
iter:  41 04:25:49   -15.740283c -7.53c -6.31c   -0.0000

Occupied states converged after 133 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  04:25:52  -16.021929     2.1e+00
iter:   2  04:25:56  -16.108687     3.3e+00
iter:   3  04:26:01  -16.128794     4.3e+00
iter:   4  04:26:05  -16.129320     5.2e+00
iter:   5  04:26:10  -16.080682     1.3e+02
iter:   6  04:26:14  -16.064465     1.2e+02
iter:   7  04:26:18  -16.124064     1.7e+01
iter:   8  04:26:22  -16.137794     3.9e+00
iter:   9  04:26:27  -16.133808     1.1e+01
iter:  10  04:26:31  -16.127184     2.9e+01
iter:  11  04:26:36  -16.139338     2.6e+00
iter:  12  04:26:40  -16.122862     5.7e+01
iter:  13  04:26:45  -16.132373     9.4e+00
iter:  14  04:26:49  -16.104008     7.9e+01
iter:  15  04:26:53  -16.132415     1.5e+01
iter:  16  04:26:57  -16.139443     7.9e+00
iter:  17  04:27:02  -16.143582     1.5e+00
iter:  18  04:27:07  -16.134658     1.9e+01
iter:  19  04:27:11  -16.141977     1.0e+00
iter:  20  04:27:15  -16.143766     1.2e+00
iter:  21  04:27:19  -16.144324     1.1e+00
iter:  22  04:27:23  -16.117334     7.5e+01
iter:  23  04:27:28  -16.144261     1.1e+00
iter:  24  04:27:33  -16.144980     5.3e-02
iter:  25  04:27:37  -16.144495     1.3e+00
iter:  26  04:27:41  -16.143350     3.8e+00
iter:  27  04:27:45  -16.143515     2.2e+00
iter:  28  04:27:49  -16.144684     1.3e-01
iter:  29  04:27:54  -16.144909     5.4e-01
iter:  30  04:27:59  -16.145121     2.8e-01
iter:  31  04:28:03  -16.142779     6.4e+00
iter:  32  04:28:08  -16.145162     1.2e-01
iter:  33  04:28:13  -16.145300     4.7e-02
iter:  34  04:28:17  -16.145284     2.3e-01
iter:  35  04:28:22  -16.144399     2.7e+00
iter:  36  04:28:26  -16.145226     1.4e-01
iter:  37  04:28:31  -16.145276     5.3e-02
iter:  38  04:28:36  -16.145206     2.0e-01
iter:  39  04:28:40  -16.145120     4.9e-01
iter:  40  04:28:44  -16.144870     9.2e-01
iter:  41  04:28:48  -16.145268     2.8e-02
iter:  42  04:28:52  -16.145317     3.7e-02
iter:  43  04:28:57  -16.145352     1.0e-01
iter:  44  04:29:02  -16.145109     8.4e-01
iter:  45  04:29:06  -16.145369     6.6e-02
iter:  46  04:29:11  -16.145388     8.2e-03
iter:  47  04:29:16  -16.145364     4.2e-02
iter:  48  04:29:20  -16.145315     1.5e-01
iter:  49  04:29:25  -16.145296     1.0e-01
iter:  50  04:29:29  -16.145343     5.5e-03
iter:  51  04:29:34  -16.145347     1.6e-02
iter:  52  04:29:39  -16.145346     2.4e-02
iter:  53  04:29:43  -16.145284     1.9e-01
iter:  54  04:29:48  -16.145350     2.2e-02
iter:  55  04:29:52  -16.145361     8.5e-03
iter:  56  04:29:57  -16.145366     3.9e-03
iter:  57  04:30:02  -16.145351     4.6e-02
iter:  58  04:30:06  -16.145347     2.2e-02
iter:  59  04:30:11  -16.145353     9.4e-03
iter:  60  04:30:16  -16.145355     7.5e-03
iter:  61  04:30:20  -16.145353     8.7e-03
iter:  62  04:30:25  -16.145283     2.1e-01
iter:  63  04:30:29  -16.145353     6.5e-03
iter:  64  04:30:34  -16.145356     7.6e-04
iter:  65  04:30:38  -16.145356     5.3e-03
iter:  66  04:30:42  -16.145358     5.1e-03
iter:  67  04:30:47  -16.145340     6.9e-02
iter:  68  04:30:51  -16.145364     5.6e-04
iter:  69  04:30:56  -16.145365     4.2e-04

Unoccupied orbitals converged after 69 iterations

Converged after 41 iterations.

Dipole moment: (0.000000, -0.000000, 0.528512) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.504748)
   1 C  ( 0.000000,  0.000000,  0.047335)
   2 H  ( 0.000000,  0.000000, -0.063126)
   3 H  ( 0.000000,  0.000000, -0.063126)

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

Kinetic:        +19.009496
Potential:      -21.593604
External:        +0.000000
XC:             -13.527676
Entropy (-ST):   +0.000000
Local:           +0.371502
SIC:             +0.000000
--------------------------
Free energy:    -15.740283
Extrapolated:   -15.740283

Spin contamination: 0.940456 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.27687    1.00000    -32.14265    1.00000
    1    -19.12588    1.00000    -19.45980    1.00000
    2    -15.64177    1.00000    -16.69421    1.00000
    3    -15.33657    1.00000    -15.74660    1.00000
    4    -14.30053    1.00000    -14.64913    1.00000
    5     -9.88371    0.00000    -11.68377    1.00000
    6     -6.30817    0.00000     -6.28138    0.00000
    7     -2.14386    1.00000     -1.27724    0.00000
    8     -1.23277    0.00000     -0.64824    0.00000
    9     -1.14091    0.00000     -0.21648    0.00000
   10     -0.71631    0.00000      0.10817    0.00000
   11     -0.30018    0.00000      0.35315    0.00000
   12      0.02995    0.00000      0.51182    0.00000
   13      0.06157    0.00000      0.57215    0.00000
   14      0.09054    0.00000      0.68810    0.00000
   15      0.24443    0.00000      0.71969    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.218     0.218   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.884     0.010   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:                                0.068     0.068   0.0% |
 Hartree integrate/restrict:                 0.092     0.092   0.0% |
 Poisson:                                    0.572     0.031   0.0% |
  Communicate from 1D:                       0.083     0.083   0.0% |
  Communicate from 2D:                       0.073     0.073   0.0% |
  Communicate to 1D:                         0.091     0.091   0.0% |
  Communicate to 2D:                         0.090     0.090   0.0% |
  FFT 1D:                                    0.068     0.068   0.0% |
  FFT 2D:                                    0.136     0.136   0.0% |
 XC 3D grid:                                 2.122     2.122   0.2% |
 vbar:                                       0.019     0.019   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1188.224     2.417   0.2% |
 Apply hamiltonian:                          0.717     0.717   0.1% |
 Direct Minimisation step:                1179.674    55.546   4.6% |-|
  Get Search Direction:                    407.274   407.274  33.5% |------------|
  Gradient unoccupied orbitals:             77.797    32.643   2.7% ||
   Apply hamiltonian:                       30.356    30.356   2.5% ||
   Orthonormalize:                          14.798     0.027   0.0% |
    calc_s_matrix:                           3.959     3.959   0.3% |
    inverse-cholesky:                        0.860     0.860   0.1% |
    projections:                             0.087     0.087   0.0% |
    rotate_psi_s:                            9.866     9.866   0.8% |
  Inner loop:                              630.478    51.323   4.2% |-|
   Energy and gradients:                   117.650     8.426   0.7% |
    Unitary gradients:                      12.539    12.539   1.0% |
    e/g grid calculations:                  96.685     6.931   0.6% |
     Apply hamiltonian:                     89.754    89.754   7.4% |--|
   Unitary matrix:                           0.060     0.060   0.0% |
   Update Kohn-Sham energy:                461.445     0.142   0.0% |
    Density:                                25.441     0.004   0.0% |
     Atomic density matrices:                1.767     1.767   0.1% |
     Mix:                                   17.196    17.196   1.4% ||
     Multipole moments:                      0.048     0.048   0.0% |
     Pseudo density:                         6.426     6.422   0.5% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           435.862     0.555   0.0% |
     Atomic:                                 0.034     0.034   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.068     0.068   0.0% |
     Communicate:                            8.129     8.129   0.7% |
     Hartree integrate/restrict:            12.550    12.550   1.0% |
     New Kinetic Energy:                    32.174    32.174   2.6% ||
     Poisson:                               72.318     3.023   0.2% |
      Communicate from 1D:                  10.824    10.824   0.9% |
      Communicate from 2D:                   9.720     9.720   0.8% |
      Communicate to 1D:                    10.691    10.691   0.9% |
      Communicate to 2D:                    12.595    12.595   1.0% |
      FFT 1D:                                8.857     8.857   0.7% |
      FFT 2D:                               16.608    16.608   1.4% ||
     XC 3D grid:                           308.151   308.151  25.4% |---------|
     vbar:                                   1.882     1.882   0.2% |
  Orthonormalize:                            8.579     0.017   0.0% |
   calc_s_matrix:                            2.292     2.292   0.2% |
   inverse-cholesky:                         0.528     0.528   0.0% |
   projections:                              0.054     0.054   0.0% |
   rotate_psi_s:                             5.689     5.689   0.5% |
 Inner loop:                                 5.132     0.768   0.1% |
  Energy and gradients:                      0.724     0.049   0.0% |
   Unitary gradients:                        0.067     0.067   0.0% |
   e/g grid calculations:                    0.608     0.044   0.0% |
    Apply hamiltonian:                       0.564     0.564   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.639     0.001   0.0% |
   Density:                                  0.209     0.000   0.0% |
    Atomic density matrices:                 0.008     0.008   0.0% |
    Mix:                                     0.152     0.152   0.0% |
    Multipole moments:                       0.002     0.002   0.0% |
    Pseudo density:                          0.048     0.048   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.429     0.005   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:                             0.053     0.053   0.0% |
    Hartree integrate/restrict:              0.097     0.097   0.0% |
    New Kinetic Energy:                      0.211     0.211   0.0% |
    Poisson:                                 0.617     0.026   0.0% |
     Communicate from 1D:                    0.093     0.093   0.0% |
     Communicate from 2D:                    0.078     0.078   0.0% |
     Communicate to 1D:                      0.090     0.090   0.0% |
     Communicate to 2D:                      0.106     0.106   0.0% |
     FFT 1D:                                 0.082     0.082   0.0% |
     FFT 2D:                                 0.142     0.142   0.0% |
    XC 3D grid:                              2.427     2.427   0.2% |
    vbar:                                    0.018     0.018   0.0% |
 Orthonormalize:                             0.284     0.000   0.0% |
  Orthonormalize:                            0.284     0.000   0.0% |
   calc_s_matrix:                            0.077     0.077   0.0% |
   inverse-cholesky:                         0.014     0.014   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.192     0.192   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      23.288    23.288   1.9% ||
-------------------------------------------------------------------
Total:                                              1214.616 100.0%

Memory usage: 5.20 GiB
Date: Wed Aug 16 04:31:07 2023
