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

User:   aes38@compute-81
Date:   Wed Aug 16 04:11:07 2023
Arch:   x86_64
Pid:    459841
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/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: 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: 454.70 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: 1903.16 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 04:20:26   -13.178011  +0.16  -4.63c   -0.0000
iter:   2 04:24:46   -13.505393  -0.65  -4.80c   +0.0000
iter:   3 04:28:24   -13.567788  -0.97  -4.33c   +0.0000
iter:   4 04:32:24   -13.674650  -0.41  -4.22c   +0.0000
iter:   5 04:36:45   -13.700429  +0.52  -4.34c   +0.0000
iter:   6 04:41:11   -13.829791  +0.71  -3.71    +0.0000
iter:   7 04:45:53   -13.871023  +0.81  -0.86    +0.0000
iter:   8 04:47:44   -13.908331  +0.79  -0.86    +0.0000
iter:   9 04:49:34   -13.936329  +0.79  -0.85    -0.0000
iter:  10 04:51:23   -13.279572  -0.77  -2.68    +0.0000
iter:  11 04:53:46   -14.006755  +0.13  -4.70c   -0.0000
iter:  12 04:55:18   -14.056149  -0.00  -3.66    +0.0000
iter:  13 04:56:33   -13.961567  +1.47  -4.99c   +0.0000
iter:  14 04:57:59   -14.084692  +0.30  -3.95    +0.0000
iter:  15 04:59:24   -14.094693  +0.34  -4.58c   +0.0000
iter:  16 05:00:48   -13.972355  +1.53  -4.51c   +0.0000
iter:  17 05:02:14   -14.121925  +0.20  -4.71c   -0.0000
iter:  18 05:03:37   -14.129077  +0.05  -4.04c   +0.0000
iter:  19 05:05:01   -14.122513  +0.56  -4.17c   +0.0000
iter:  20 05:06:25   -14.098571  +0.99  -4.29c   +0.0000
iter:  21 05:07:50   -14.141547  -0.50  -4.50c   -0.0000
iter:  22 05:09:14   -14.141610  -0.13  -4.68c   -0.0000
iter:  23 05:10:29   -14.141556c +0.03  -4.37c   -0.0000
iter:  24 05:11:53   -14.119808  +0.80  -4.29c   -0.0000
iter:  25 05:13:15   -14.145885  -0.51  -4.77c   -0.0000
iter:  26 05:14:38   -14.148011  -0.97  -4.57c   -0.0000
iter:  27 05:15:53   -14.149992c -1.08  -4.87c   -0.0000
iter:  28 05:17:24   -14.137219  +0.47  -4.80c   -0.0000
iter:  29 05:18:46   -14.142942  +0.30  -4.91c   -0.0000
iter:  30 05:20:10   -14.151487  -0.23  -4.32c   -0.0000
iter:  31 05:21:42   -14.153811  -0.94  -4.69c   -0.0000
iter:  32 05:23:05   -14.154309c -0.77  -4.69c   -0.0000
iter:  33 05:24:36   -14.141581  +0.51  -4.38c   -0.0000
iter:  34 05:25:59   -14.153085  -0.08  -5.12c   -0.0000
iter:  35 05:27:23   -14.156322  -0.77  -4.53c   -0.0000
iter:  36 05:28:47   -14.157384c -1.62  -4.84c   -0.0000
iter:  37 05:30:12   -14.156782c -0.65  -4.50c   -0.0000
iter:  38 05:31:36   -14.154153c -0.07  -4.93c   -0.0000
iter:  39 05:33:00   -14.157661c -0.83  -4.45c   -0.0000
iter:  40 05:34:00   -14.158118c -0.73  -4.54c   -0.0000
iter:  41 05:34:48   -14.154881c +0.02  -4.69c   -0.0000
iter:  42 05:35:30   -14.155784c -0.01  -4.46c   -0.0000
iter:  43 05:36:22   -14.128500  +0.03  -3.99    -0.0000
iter:  44 05:37:18   -13.299657  -0.26  -2.47    -0.0000
iter:  45 05:38:13   -13.316125  -0.15  -2.75    -0.0000
iter:  46 05:39:26   -13.342927  +0.66  -4.05c   +0.0000
iter:  47 05:40:18    -9.559418  +1.45  -1.96    -0.0000
iter:  48 05:41:35   -12.290247  +0.80  -3.01    -0.0000
iter:  49 05:42:30   -13.143904  +0.18  -1.78    +0.0000
iter:  50 05:43:27   -13.185775  +1.50  -0.97    -0.0000
iter:  51 05:44:32   -15.610554  -0.68  -3.84    -0.0000
iter:  52 05:45:05   -15.606343  +1.24  -4.52c   -0.0000
iter:  53 05:45:37   -14.919838  +2.28  -3.84    +0.0000
iter:  54 05:46:11   -15.644783  +1.17  -4.60c   +0.0000
iter:  55 05:46:45   -15.710086  +0.43  -3.71    +0.0000
iter:  56 05:47:18   -15.703459  +0.87  -4.62c   +0.0000
iter:  57 05:47:45   -15.734121  +0.01  -3.93    +0.0000
iter:  58 05:48:14   -15.731018  +0.30  -4.77c   +0.0000
iter:  59 05:48:37   -15.739413  -1.35  -4.42c   +0.0000
iter:  60 05:48:56   -15.739589  -1.24  -3.89    +0.0000
iter:  61 05:49:23   -15.739646c -1.02  -5.05c   +0.0000
iter:  62 05:49:47   -15.737494c -0.18  -3.93    +0.0000
iter:  63 05:50:11   -15.740038c -1.45  -4.51c   +0.0000
iter:  64 05:50:31   -15.740194c -2.31  -4.21c   +0.0000
iter:  65 05:50:50   -15.740179c -1.84  -4.20c   +0.0000
iter:  66 05:51:14   -15.739978c -1.16  -4.63c   +0.0000
iter:  67 05:51:33   -15.740266c -3.42  -4.78c   +0.0000
iter:  68 05:51:52   -15.740268c -3.05  -4.90c   +0.0000
iter:  69 05:52:11   -15.740247c -2.13  -4.93c   +0.0000
iter:  70 05:52:34   -15.740227c -1.90  -4.60c   +0.0000
iter:  71 05:52:49   -15.740278c -3.44  -5.14c   +0.0000
iter:  72 05:53:00   -15.740281c -4.71  -4.89c   +0.0000
iter:  73 05:53:10   -15.740280c -3.54  -4.53c   +0.0000
iter:  74 05:53:21   -15.740281c -3.58  -4.64c   +0.0000
iter:  75 05:53:36   -15.740261c -2.30  -4.40c   +0.0000
iter:  76 05:53:50   -15.740282c -4.35  -4.60c   +0.0000
iter:  77 05:54:01   -15.740282c -5.28  -5.54c   +0.0000
iter:  78 05:54:11   -15.740282c -4.62  -4.92c   +0.0000
iter:  79 05:54:26   -15.740282c -4.14  -4.76c   +0.0000
iter:  80 05:54:37   -15.740283c -5.88  -5.55c   +0.0000
iter:  81 05:54:47   -15.740283c -5.67  -5.59c   +0.0000
iter:  82 05:54:58   -15.740283c -5.51  -5.44c   +0.0000
iter:  83 05:55:13   -15.740282c -4.18  -4.94c   +0.0000
iter:  84 05:55:23   -15.740283c -5.53  -5.62c   +0.0000
iter:  85 05:55:33   -15.740283c -6.41  -5.66c   +0.0000
iter:  86 05:55:44   -15.740283c -6.30  -5.79c   +0.0000
iter:  87 05:55:54   -15.740283c -5.15  -5.65c   +0.0000
iter:  88 05:56:05   -15.740283c -5.60  -5.82c   +0.0000
iter:  89 05:56:16   -15.740283c -6.43  -6.30c   +0.0000
iter:  90 05:56:26   -15.740283c -7.12  -6.06c   +0.0000
iter:  91 05:56:36   -15.740283c -6.59  -6.07c   +0.0000
iter:  92 05:56:46   -15.740283c -5.17  -5.82c   +0.0000
iter:  93 05:56:57   -15.740283c -6.74  -6.37c   +0.0000
iter:  94 05:57:07   -15.740283c -8.27c -6.75c   +0.0000

Occupied states converged after 125 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  05:57:11  -12.406937     2.8e+00
iter:   2  05:57:14  -12.540228     2.9e+00
iter:   3  05:57:18  -12.539759     8.4e+00
iter:   4  05:57:23  -12.357363     1.9e+01
iter:   5  05:57:27  -12.017901     3.2e+01
iter:   6  05:57:31  -11.828754     3.6e+01
iter:   7  05:57:35  -12.253780     1.8e+01
iter:   8  05:57:39  -12.360098     9.8e+00
iter:   9  05:57:43  -12.558896     1.8e+00
iter:  10  05:57:47  -12.487094     4.1e+00
iter:  11  05:57:51  -12.348244     9.2e+00
iter:  12  05:57:55  -12.148611     1.1e+01
iter:  13  05:57:59  -12.362989     7.4e+00
iter:  14  05:58:03  -12.503175     5.0e+00
iter:  15  05:58:07  -12.398493     1.0e+01
iter:  16  05:58:11  -12.411156     3.7e+00
iter:  17  05:58:15  -12.332268     1.4e+01
iter:  18  05:58:19  -12.446208     8.7e+00
iter:  19  05:58:23  -12.564645     8.3e+00
iter:  20  05:58:27  -12.565708     4.6e+00
iter:  21  05:58:32  -12.560210     8.9e-01
iter:  22  05:58:36  -12.571683     1.2e+00
iter:  23  05:58:40  -12.565988     1.6e+00
iter:  24  05:58:44  -12.570219     1.5e+00
iter:  25  05:58:48  -12.580576     5.7e-01
iter:  26  05:58:53  -12.572087     1.6e+00
iter:  27  05:58:57  -12.579962     6.0e-01
iter:  28  05:59:01  -12.583478     7.8e-01
iter:  29  05:59:05  -12.580515     6.2e-01
iter:  30  05:59:09  -12.578672     2.6e-01
iter:  31  05:59:13  -12.574105     1.4e+00
iter:  32  05:59:18  -12.574244     4.9e+00
iter:  33  05:59:22  -12.581942     6.8e-01
iter:  34  05:59:26  -12.584339     1.3e-01
iter:  35  05:59:30  -12.584803     3.6e-01
iter:  36  05:59:34  -12.579913     7.6e-01
iter:  37  05:59:38  -12.579512     8.5e-01
iter:  38  05:59:42  -12.582647     4.8e-01
iter:  39  05:59:46  -12.584832     8.5e-02
iter:  40  05:59:50  -12.585237     7.8e-02
iter:  41  05:59:54  -12.585595     3.9e-02
iter:  42  05:59:58  -12.585572     3.3e-02
iter:  43  06:00:03  -12.585766     1.4e-02
iter:  44  06:00:07  -12.585751     5.3e-02
iter:  45  06:00:11  -12.585640     1.8e-02
iter:  46  06:00:15  -12.583294     1.0e+00
iter:  47  06:00:19  -12.585484     7.0e-02
iter:  48  06:00:23  -12.585753     1.3e-02
iter:  49  06:00:27  -12.585808     6.2e-03
iter:  50  06:00:31  -12.585648     2.5e-02
iter:  51  06:00:35  -12.585758     7.9e-03
iter:  52  06:00:39  -12.585834     2.5e-03
iter:  53  06:00:44  -12.585856     6.4e-03
iter:  54  06:00:48  -12.585854     1.8e-03
iter:  55  06:00:52  -12.585763     1.3e-02
iter:  56  06:00:56  -12.585822     5.9e-03
iter:  57  06:01:00  -12.585859     1.2e-03
iter:  58  06:01:04  -12.585869     1.2e-03
iter:  59  06:01:08  -12.585839     6.6e-03
iter:  60  06:01:12  -12.585866     1.8e-03
iter:  61  06:01:16  -12.585873     5.9e-04
iter:  62  06:01:20  -12.585867     2.5e-03
iter:  63  06:01:24  -12.585853     2.1e-03
iter:  64  06:01:29  -12.585814     2.8e-02
iter:  65  06:01:33  -12.585857     1.8e-03
iter:  66  06:01:37  -12.585865     8.8e-04
iter:  67  06:01:41  -12.585874     2.1e-04

Unoccupied orbitals converged after 67 iterations

Converged after 94 iterations.

Dipole moment: (0.000014, 0.000021, 0.528377) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.504763)
   1 C  ( 0.000000,  0.000000,  0.047342)
   2 H  ( 0.000000,  0.000000, -0.063125)
   3 H  ( 0.000000,  0.000000, -0.063121)

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

Kinetic:        +19.008469
Potential:      -21.592692
External:        +0.000000
XC:             -13.527560
Entropy (-ST):   +0.000000
Local:           +0.371500
SIC:             +0.000000
--------------------------
Free energy:    -15.740283
Extrapolated:   -15.740283

Spin contamination: 0.940455 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.27682    1.00000    -32.14264    1.00000
    1    -19.12524    1.00000    -19.45979    1.00000
    2    -15.64177    1.00000    -16.69420    1.00000
    3    -15.33446    1.00000    -15.74659    1.00000
    4    -14.30052    1.00000    -14.64912    1.00000
    5     -9.83134    0.00000    -11.68377    1.00000
    6     -6.30816    0.00000     -6.28137    0.00000
    7     -2.14664    1.00000     -1.27724    0.00000
    8     -1.23276    0.00000     -0.64823    0.00000
    9     -1.14091    0.00000     -0.21644    0.00000
   10     -0.71630    0.00000      0.10815    0.00000
   11     -0.30019    0.00000      0.35326    0.00000
   12      0.02664    0.00000      0.51202    0.00000
   13      0.06159    0.00000      0.57228    0.00000
   14      0.09057    0.00000      0.68848    0.00000
   15      0.24372    0.00000      0.72008    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.999     0.999   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 9.980     0.006   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:                                0.278     0.278   0.0% |
 Hartree integrate/restrict:                 0.354     0.354   0.0% |
 Poisson:                                    1.807     0.084   0.0% |
  Communicate from 1D:                       0.252     0.252   0.0% |
  Communicate from 2D:                       0.241     0.241   0.0% |
  Communicate to 1D:                         0.299     0.299   0.0% |
  Communicate to 2D:                         0.381     0.381   0.0% |
  FFT 1D:                                    0.164     0.164   0.0% |
  FFT 2D:                                    0.386     0.386   0.0% |
 XC 3D grid:                                 7.482     7.482   0.1% |
 vbar:                                       0.052     0.052   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                6582.017    11.226   0.2% |
 Apply hamiltonian:                          0.685     0.685   0.0% |
 Direct Minimisation step:                6527.900   177.443   2.7% ||
  Get Search Direction:                   1014.818  1014.818  15.2% |-----|
  Gradient unoccupied orbitals:             69.434    28.801   0.4% |
   Apply hamiltonian:                       27.701    27.701   0.4% |
   Orthonormalize:                          12.932     0.023   0.0% |
    calc_s_matrix:                           3.375     3.375   0.1% |
    inverse-cholesky:                        0.781     0.781   0.0% |
    projections:                             0.082     0.082   0.0% |
    rotate_psi_s:                            8.672     8.672   0.1% |
  Inner loop:                             5238.238   254.377   3.8% |-|
   Energy and gradients:                  1171.859    53.329   0.8% |
    Unitary gradients:                      94.902    94.902   1.4% ||
    e/g grid calculations:                1023.628    61.962   0.9% |
     Apply hamiltonian:                    961.666   961.666  14.4% |-----|
   Unitary matrix:                           0.607     0.607   0.0% |
   Update Kohn-Sham energy:               3811.395     0.926   0.0% |
    Density:                               241.873     0.059   0.0% |
     Atomic density matrices:               41.178    41.178   0.6% |
     Mix:                                  158.932   158.932   2.4% ||
     Multipole moments:                      4.670     4.670   0.1% |
     Pseudo density:                        37.034    37.005   0.6% |
      Symmetrize density:                    0.029     0.029   0.0% |
    Hamiltonian:                          3568.596     3.773   0.1% |
     Atomic:                                 0.272     0.270   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.527     0.527   0.0% |
     Communicate:                           72.566    72.566   1.1% |
     Hartree integrate/restrict:           110.533   110.533   1.7% ||
     New Kinetic Energy:                   361.894   361.894   5.4% |-|
     Poisson:                              558.181    23.613   0.4% |
      Communicate from 1D:                  92.665    92.665   1.4% ||
      Communicate from 2D:                  90.095    90.095   1.4% ||
      Communicate to 1D:                    79.133    79.133   1.2% |
      Communicate to 2D:                   108.902   108.902   1.6% ||
      FFT 1D:                               56.304    56.304   0.8% |
      FFT 2D:                              107.469   107.469   1.6% ||
     XC 3D grid:                          2449.710  2449.710  36.8% |--------------|
     vbar:                                  11.139    11.139   0.2% |
  Orthonormalize:                           27.967     0.059   0.0% |
   calc_s_matrix:                            6.088     6.088   0.1% |
   inverse-cholesky:                         7.289     7.289   0.1% |
   projections:                              0.136     0.136   0.0% |
   rotate_psi_s:                            14.397    14.397   0.2% |
 Inner loop:                                21.889     1.424   0.0% |
  Energy and gradients:                      4.591     0.314   0.0% |
   Unitary gradients:                        0.444     0.444   0.0% |
   e/g grid calculations:                    3.833     0.255   0.0% |
    Apply hamiltonian:                       3.578     3.578   0.1% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  15.872     0.005   0.0% |
   Density:                                  0.855     0.000   0.0% |
    Atomic density matrices:                 0.065     0.065   0.0% |
    Mix:                                     0.612     0.612   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.177     0.177   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             15.012     0.019   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:                             0.265     0.265   0.0% |
    Hartree integrate/restrict:              0.390     0.390   0.0% |
    New Kinetic Energy:                      1.030     1.030   0.0% |
    Poisson:                                 2.279     0.087   0.0% |
     Communicate from 1D:                    0.371     0.371   0.0% |
     Communicate from 2D:                    0.360     0.360   0.0% |
     Communicate to 1D:                      0.352     0.352   0.0% |
     Communicate to 2D:                      0.419     0.419   0.0% |
     FFT 1D:                                 0.236     0.236   0.0% |
     FFT 2D:                                 0.454     0.454   0.0% |
    XC 3D grid:                             10.963    10.963   0.2% |
    vbar:                                    0.063     0.063   0.0% |
 Orthonormalize:                             0.762     0.000   0.0% |
  Orthonormalize:                            0.762     0.000   0.0% |
   calc_s_matrix:                            0.157     0.157   0.0% |
   inverse-cholesky:                         0.189     0.189   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.414     0.414   0.0% |
 Subspace diag:                             19.555     0.004   0.0% |
  calc_h_matrix:                            16.928     1.656   0.0% |
   Apply hamiltonian:                       15.272    15.272   0.2% |
  diagonalize:                               0.556     0.556   0.0% |
  rotate_psi:                                2.067     2.067   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      68.128    68.128   1.0% |
-------------------------------------------------------------------
Total:                                              6661.124 100.0%

Memory usage: 6.83 GiB
Date: Wed Aug 16 06:02:08 2023
