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

User:   aes38@compute-32
Date:   Mon Aug 21 10:27:11 2023
Arch:   x86_64
Pid:    1450567
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/Real/fourthext
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: 334.32 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: 334.32 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 10:30:47   -14.398065  +0.16  -3.18    +0.0000
iter:   2 10:32:32   -14.718755  -0.63  -4.61c   +0.0000
iter:   3 10:33:53   -14.778827  -0.94  -4.46c   +0.0000
iter:   4 10:35:26   -14.855053  -0.43  -3.89    +0.0000
iter:   5 10:36:43   -14.746877  +0.70  -4.78c   +0.0000
iter:   6 10:38:01   -14.932638  -0.41  -4.13c   +0.0000
iter:   7 10:39:12   -14.957283  -0.97  -4.46c   +0.0000
iter:   8 10:40:36   -14.962253  +0.22  -4.66c   +0.0000
iter:   9 10:41:46   -14.727120  +1.73  -4.17c   +0.0000
iter:  10 10:42:56   -14.972459  -0.19  -4.42c   +0.0000
iter:  11 10:43:54   -14.976015  -1.54  -4.40c   +0.0000
iter:  12 10:45:05   -14.975711c -0.39  -4.53c   +0.0000
iter:  13 10:46:02   -14.975737c -0.23  -4.63c   -0.0000
iter:  14 10:47:13   -14.960124  +0.60  -4.17c   +0.0000
iter:  15 10:48:10   -14.979231  -1.65  -4.30c   +0.0000
iter:  16 10:49:05   -14.979529  -1.92  -4.74c   -0.0000
iter:  17 10:50:02   -14.978532c -0.49  -4.55c   -0.0000
iter:  18 10:51:12   -14.975909c -0.04  -3.51    -0.0000
iter:  19 10:52:01   -14.979895c -1.39  -4.43c   -0.0000
iter:  20 10:52:52   -14.980121c -2.00  -2.87    -0.0000
iter:  21 10:53:48   -14.980130c -1.54  -4.68c   -0.0000
iter:  22 10:54:38   -14.979946c -1.07  -3.64    -0.0000
iter:  23 10:55:33   -14.979661c -0.82  -2.26    -0.0000
iter:  24 10:56:22   -14.980363c -2.66  -4.28c   -0.0000
iter:  25 10:56:59   -14.980377c -2.82  -4.22c   -0.0000
iter:  26 10:57:51   -14.980362c -2.08  -4.53c   -0.0000
iter:  27 10:58:40   -14.980059c -1.10  -4.27c   -0.0000
iter:  28 10:59:03   -14.980398c -2.73  -4.23c   -0.0000
iter:  29 10:59:26   -14.980408c -4.41  -4.57c   -0.0000
iter:  30 11:00:15   -14.980407c -3.07  -3.78    -0.0000
iter:  31 11:01:05   -14.980405c -2.80  -3.40    -0.0000
iter:  32 11:01:29   -14.980409c -3.01  -4.20c   -0.0000
iter:  33 11:01:52   -14.980413c -4.47  -4.81c   -0.0000
iter:  34 11:02:29   -14.980413c -3.91  -4.06c   -0.0000
iter:  35 11:03:18   -14.980413c -3.83  -4.84c   -0.0000
iter:  36 11:03:41   -14.980407c -2.81  -4.67c   -0.0000
iter:  37 11:04:04   -14.980414c -4.81  -4.95c   -0.0000
iter:  38 11:04:27   -14.980414c -5.73  -5.87c   -0.0000
iter:  39 11:04:50   -14.980414c -4.75  -5.15c   -0.0000
iter:  40 11:05:14   -14.980414c -4.17  -5.31c   -0.0000
iter:  41 11:05:36   -14.980414c -5.42  -5.60c   -0.0000
iter:  42 11:05:58   -14.980414c -6.48  -5.88c   -0.0000
iter:  43 11:06:16   -14.980414c -5.99  -5.92c   -0.0000
iter:  44 11:06:32   -14.980414c -4.88  -5.60c   -0.0000
iter:  45 11:06:49   -14.980414c -5.83  -5.92c   -0.0000
iter:  46 11:07:04   -14.980414c -6.66  -6.20c   -0.0000
iter:  47 11:07:21   -14.980414c -6.26  -6.05c   -0.0000
iter:  48 11:07:37   -14.980414c -5.65  -5.81c   -0.0000
iter:  49 11:07:54   -14.980414c -5.28  -5.54c   -0.0000
iter:  50 11:08:11   -14.980414c -6.83  -5.80c   -0.0000
iter:  51 11:08:27   -14.980414c -5.60  -5.66c   -0.0000
iter:  52 11:08:58   -14.980414c -4.75  -4.32c   -0.0000
iter:  53 11:09:15   -14.980414c -5.16  -5.35c   -0.0000
iter:  54 11:09:42   -14.980414c -4.56  -4.51c   -0.0000
iter:  55 11:10:14   -14.980414c -4.85  -4.56c   -0.0000
iter:  56 11:10:30   -14.980414c -5.76  -5.75c   +0.0000
iter:  57 11:10:46   -14.980414c -6.70  -6.55c   +0.0000
iter:  58 11:11:03   -14.980414c -5.65  -5.90c   +0.0000
iter:  59 11:11:19   -14.980414c -5.22  -5.85c   +0.0000
iter:  60 11:11:35   -14.980414c -5.03  -5.50c   +0.0000
iter:  61 11:12:17   -14.980414c -4.36  -3.75    +0.0000
iter:  62 11:12:33   -14.980414c -5.05  -5.56c   +0.0000
iter:  63 11:12:49   -14.980414c -6.34  -5.60c   +0.0000
iter:  64 11:13:06   -14.980414c -7.10  -5.62c   -0.0000
iter:  65 11:13:37   -14.980414c -5.45  -3.79    -0.0000
iter:  66 11:14:09   -14.980414c -6.19  -3.96    -0.0000
iter:  67 11:14:25   -14.980414c -7.25  -5.41c   -0.0000
iter:  68 11:14:42   -14.980414c -7.12  -5.37c   -0.0000
iter:  69 11:15:19   -14.980414c -6.81  -5.37c   -0.0000
iter:  70 11:15:46   -14.980414c -4.81  -4.97c   -0.0000
iter:  71 11:16:02   -14.980414c -4.62  -5.32c   -0.0000
iter:  72 11:16:18   -14.980414c -5.62  -5.51c   -0.0000
iter:  73 11:17:01   -14.980414c -4.90  -4.04c   -0.0000
iter:  74 11:17:17   -14.980414c -6.11  -5.40c   -0.0000
iter:  75 11:17:33   -14.980414c -5.73  -5.40c   -0.0000
iter:  76 11:18:05   -14.980414c -5.15  -2.86    +0.0000
iter:  77 11:18:31   -14.980414c -5.81  -4.54c   +0.0000
iter:  78 11:18:48   -14.980414c -6.78  -6.03c   +0.0000
iter:  79 11:19:30   -14.980414c -4.18  -3.82    +0.0000
iter:  80 11:19:47   -14.980414c -5.58  -5.10c   +0.0000
iter:  81 11:20:30   -14.980414c -3.88  -4.25c   +0.0000
iter:  82 11:21:01   -14.980414c -6.13  -4.19c   -0.0000
iter:  83 11:21:22   -14.980414c -5.84  -4.37c   +0.0000
iter:  84 11:22:05   -14.980414c -5.27  -4.88c   -0.0000
iter:  85 11:22:45   -14.980414c -3.98  -4.86c   -0.0000
iter:  86 11:23:27   -14.980414c -6.20  -4.87c   -0.0000
iter:  87 11:23:43   -14.980414c -5.89  -5.93c   -0.0000
iter:  88 11:23:59   -14.980414c -5.86  -5.74c   -0.0000
iter:  89 11:24:15   -14.980414c -4.93  -5.21c   -0.0000
iter:  90 11:25:28   -14.652591  +1.81  -4.41c   -0.0000
iter:  91 11:26:41   -14.980297  -1.66  -4.30c   +0.0000
iter:  92 11:27:47   -14.978367  -0.41  -4.29c   +0.0000
iter:  93 11:29:00   -14.980394c -2.41  -4.88c   +0.0000
iter:  94 11:29:53   -14.980394c -2.39  -3.47    -0.0000
iter:  95 11:30:45   -14.980413c -3.85  -4.82c   +0.0000
iter:  96 11:31:16   -14.980414c -4.80  -4.30c   -0.0000
iter:  97 11:31:48   -14.980414c -3.85  -3.62    -0.0000
iter:  98 11:32:25   -14.980413c -3.70  -3.86    -0.0000
iter:  99 11:32:52   -14.980414c -4.99  -4.48c   -0.0000
iter: 100 11:33:29   -14.980414c -4.37  -4.74c   -0.0000
iter: 101 11:33:55   -14.980414c -5.11  -4.49c   -0.0000
iter: 102 11:34:26   -14.980414c -5.30  -4.18c   -0.0000
iter: 103 11:35:11   -14.980413c -3.95  -4.63c   -0.0000
iter: 104 11:36:03   -14.980414c -4.47  -4.47c   -0.0000
iter: 105 11:36:35   -14.980413c -3.74  -3.92    -0.0000
iter: 106 11:37:06   -14.980414c -5.20  -4.22c   -0.0000
iter: 107 11:37:27   -14.980414c -5.54  -4.64c   -0.0000
iter: 108 11:38:29   -14.978808c -0.50  -4.71c   -0.0000
iter: 109 11:39:25   -14.980414c -5.32  -4.93c   -0.0000
iter: 110 11:40:01   -14.980414c -4.64  -4.36c   -0.0000
iter: 111 11:40:53   -14.980414c -4.68  -4.15c   +0.0000
iter: 112 11:41:25   -14.980414c -4.08  -4.13c   +0.0000
iter: 113 11:42:02   -14.980414c -5.48  -4.22c   +0.0000
iter: 114 11:42:45   -14.980414c -5.57  -4.59c   +0.0000
iter: 115 11:43:21   -14.980414c -4.70  -4.39c   +0.0000
iter: 116 11:44:08   -14.980414c -3.81  -4.55c   +0.0000
iter: 117 11:45:30   -14.937395  +0.91  -4.81c   +0.0000
iter: 118 11:46:36   -14.980410  -3.09  -4.33c   +0.0000
iter: 119 11:47:22   -14.980267  -1.53  -4.77c   +0.0000
iter: 120 11:48:02   -14.980414c -4.74  -4.10c   +0.0000
iter: 121 11:48:49   -14.980414c -4.39  -4.90c   +0.0000
iter: 122 11:49:35   -14.980414c -4.37  -4.14c   +0.0000
iter: 123 11:49:56   -14.980414c -6.29  -4.53c   +0.0000
iter: 124 11:50:47   -14.980138c -1.24  -2.85    +0.0000
iter: 125 11:51:37   -14.980414c -4.21  -3.86    +0.0000
iter: 126 11:51:58   -14.980414c -6.60  -4.55c   +0.0000
iter: 127 11:52:53   -14.980196c -1.34  -4.06c   +0.0000
iter: 128 11:53:44   -14.980414c -3.97  -3.86    +0.0000
iter: 129 11:54:21   -14.980414c -6.26  -4.40c   +0.0000
iter: 130 11:55:03   -14.980410c -3.10  -4.85c   +0.0000
iter: 131 11:55:39   -14.980414c -4.38  -4.05c   +0.0000
iter: 132 11:56:21   -14.980414c -4.53  -4.55c   +0.0000
iter: 133 11:56:41   -14.980414c -6.10  -4.36c   +0.0000
iter: 134 11:57:22   -14.980411c -3.19  -4.87c   +0.0000
iter: 135 11:58:02   -14.980412c -3.32  -4.69c   +0.0000
iter: 136 11:58:38   -14.980414c -6.95  -4.29c   +0.0000
iter: 137 11:59:19   -14.980414c -4.01  -4.75c   +0.0000
iter: 138 11:59:40   -14.980414c -4.99  -4.39c   +0.0000
iter: 139 12:00:16   -14.980411c -3.13  -4.39c   +0.0000
iter: 140 12:00:42   -14.980374c -2.08  -4.45c   +0.0000
iter: 141 12:01:00   -14.980414c -4.82  -4.60c   +0.0000
iter: 142 12:01:10   -14.980414c -7.23  -3.81    +0.0000
iter: 143 12:01:23   -14.980412c -3.30  -4.32c   +0.0000
iter: 144 12:01:39   -14.980412c -3.37  -4.73c   +0.0000
iter: 145 12:01:54   -14.980414c -6.28  -4.87c   +0.0000
iter: 146 12:02:00   -14.980414c -7.14  -5.05c   +0.0000
iter: 147 12:02:06   -14.980414c -4.73  -4.48c   +0.0000
iter: 148 12:02:17   -14.980414c -5.00  -4.05c   +0.0000
iter: 149 12:02:25   -14.980413c -3.70  -3.97    +0.0000
iter: 150 12:02:34   -14.980414c -5.15  -4.19c   +0.0000
iter: 151 12:02:37   -14.980414c -5.04  -5.90c   +0.0000
iter: 152 12:02:50   -14.980401c -2.56  -4.15c   +0.0000
iter: 153 12:03:03   -14.980414c -4.29  -4.26c   +0.0000
iter: 154 12:03:16   -14.980414c -5.44  -4.61c   +0.0000
iter: 155 12:03:22   -14.980414c -6.67  -4.55c   +0.0000
iter: 156 12:03:33   -14.980414c -5.17  -4.02c   +0.0000
iter: 157 12:03:37   -14.980414c -5.57  -6.02c   +0.0000
iter: 158 12:03:48   -14.980414c -4.04  -4.00c   +0.0000
iter: 159 12:03:58   -14.980414c -5.94  -4.13c   +0.0000
iter: 160 12:04:13   -14.980387c -2.27  -4.55c   +0.0000
iter: 161 12:04:31   -14.980414c -4.78  -5.00c   +0.0000
iter: 162 12:04:41   -14.980414c -6.94  -4.07c   +0.0000
iter: 163 12:04:52   -14.980414c -5.59  -3.94    +0.0000
iter: 164 12:04:55   -14.980414c -5.98  -5.80c   +0.0000
iter: 165 12:05:02   -14.980414c -4.62  -4.58c   +0.0000
iter: 166 12:05:06   -14.980414c -5.56  -5.62c   +0.0000
iter: 167 12:05:16   -14.980414c -5.99  -3.58    +0.0000
iter: 168 12:05:26   -14.980414c -5.49  -3.33    +0.0000
iter: 169 12:05:44   -14.980112c -1.18  -4.08c   +0.0000
iter: 170 12:06:01   -14.980414c -4.14  -4.14c   +0.0000
iter: 171 12:06:14   -14.980414c -5.11  -4.31c   +0.0000
iter: 172 12:06:31   -14.980381c -2.15  -4.69c   +0.0000
iter: 173 12:06:49   -14.980412c -3.30  -4.43c   +0.0000
iter: 174 12:07:03   -14.980414c -6.79  -4.63c   +0.0000
iter: 175 12:07:10   -14.980414c -6.70  -4.59c   +0.0000
iter: 176 12:07:22   -14.980414c -5.70  -4.79c   +0.0000
iter: 177 12:07:28   -14.980414c -5.59  -4.47c   +0.0000
iter: 178 12:07:41   -14.980414c -5.93  -4.65c   +0.0000
iter: 179 12:07:52   -14.980414c -4.20  -3.85    +0.0000
iter: 180 12:08:07   -14.980291c -1.58  -4.28c   +0.0000
iter: 181 12:08:22   -14.980414c -4.99  -4.24c   +0.0000
iter: 182 12:08:33   -14.980414c -5.69  -4.00c   +0.0000
iter: 183 12:08:41   -14.980414c -4.70  -4.20c   +0.0000
iter: 184 12:08:45   -14.980414c -5.10  -6.05c   +0.0000
iter: 185 12:09:00   -14.980402c -2.59  -4.76c   +0.0000
iter: 186 12:09:13   -14.980414c -4.93  -4.23c   +0.0000
iter: 187 12:09:23   -14.980414c -3.94  -4.55c   +0.0000
iter: 188 12:09:27   -14.980414c -4.58  -5.97c   +0.0000
iter: 189 12:09:38   -14.980414c -4.36  -4.05c   +0.0000
iter: 190 12:09:48   -14.980414c -4.96  -4.06c   +0.0000
iter: 191 12:09:59   -14.980414c -4.36  -3.89    +0.0000
iter: 192 12:10:03   -14.980414c -5.31  -5.82c   +0.0000
iter: 193 12:10:07   -14.980414c -5.91  -5.85c   +0.0000
iter: 194 12:10:11   -14.980414c -5.02  -5.52c   +0.0000
iter: 195 12:10:15   -14.980414c -6.24  -5.70c   +0.0000
iter: 196 12:10:19   -14.980414c -5.71  -5.55c   +0.0000
iter: 197 12:10:22   -14.980414c -5.29  -5.43c   +0.0000
iter: 198 12:10:26   -14.980414c -4.41  -5.40c   +0.0000
iter: 199 12:10:30   -14.980414c -6.55  -5.71c   +0.0000
iter: 200 12:10:34   -14.980414c -7.66c -6.62c   +0.0000

Occupied states converged after 896 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:10:35  -16.627831     2.3e+00
iter:   2  12:10:36  -16.713840     4.3e+00
iter:   3  12:10:37  -16.736905     1.6e+01
iter:   4  12:10:38  -16.741152     1.7e+01
iter:   5  12:10:39  -16.737004     8.1e+00
iter:   6  12:10:40  -16.727062     5.7e+00
iter:   7  12:10:42  -16.653700     2.1e+02
iter:   8  12:10:43  -16.738616     4.6e+00
iter:   9  12:10:44  -16.715420     1.1e+02
iter:  10  12:10:45  -16.750982     3.0e+01
iter:  11  12:10:46  -16.703572     1.5e+02
iter:  12  12:10:47  -16.751488     8.5e+00
iter:  13  12:10:48  -16.739770     3.8e+01
iter:  14  12:10:49  -16.645749     3.1e+02
iter:  15  12:10:50  -16.753620     1.4e+01
iter:  16  12:10:51  -16.759027     8.3e-01
iter:  17  12:10:52  -16.759277     7.6e-01
iter:  18  12:10:53  -16.736747     4.9e+01
iter:  19  12:10:54  -16.750531     7.7e+00
iter:  20  12:10:55  -16.755690     1.4e+00
iter:  21  12:10:56  -16.756123     2.8e+00
iter:  22  12:10:57  -16.755439     1.9e+00
iter:  23  12:10:58  -16.729616     6.2e+01
iter:  24  12:11:00  -16.754324     2.1e-01
iter:  25  12:11:01  -16.752556     6.4e+00
iter:  26  12:11:02  -16.753029     7.2e-01
iter:  27  12:11:03  -16.743246     2.0e+01
iter:  28  12:11:04  -16.752053     2.1e-01
iter:  29  12:11:05  -16.752492     3.2e-02
iter:  30  12:11:06  -16.752731     7.9e-01
iter:  31  12:11:07  -16.752771     4.2e-01
iter:  32  12:11:08  -16.751003     3.7e+00
iter:  33  12:11:10  -16.752503     1.8e-01
iter:  34  12:11:11  -16.752561     8.5e-02
iter:  35  12:11:12  -16.752116     1.4e-01
iter:  36  12:11:13  -16.751575     3.9e-01
iter:  37  12:11:14  -16.740616     2.8e+01
iter:  38  12:11:15  -16.751221     2.3e-01
iter:  39  12:11:16  -16.751484     2.4e-02
iter:  40  12:11:17  -16.751823     6.2e-02
iter:  41  12:11:18  -16.751980     2.8e-01
iter:  42  12:11:19  -16.752073     2.5e-01
iter:  43  12:11:20  -16.752157     5.4e-02
iter:  44  12:11:21  -16.752153     3.8e-02
iter:  45  12:11:22  -16.752071     8.2e-02
iter:  46  12:11:23  -16.751560     6.6e-01
iter:  47  12:11:24  -16.751504     1.7e-01
iter:  48  12:11:25  -16.751597     4.0e-02
iter:  49  12:11:26  -16.751593     3.2e-02
iter:  50  12:11:27  -16.751582     2.4e-02
iter:  51  12:11:28  -16.751435     3.1e-01
iter:  52  12:11:30  -16.751610     6.1e-02
iter:  53  12:11:31  -16.751737     6.8e-02
iter:  54  12:11:32  -16.751678     3.9e-01
iter:  55  12:11:33  -16.751816     5.0e-03
iter:  56  12:11:34  -16.751783     1.7e-02
iter:  57  12:11:35  -16.751716     2.2e-02
iter:  58  12:11:36  -16.751267     8.8e-01
iter:  59  12:11:37  -16.751597     3.7e-02
iter:  60  12:11:38  -16.751623     8.1e-04
iter:  61  12:11:39  -16.751615     4.1e-02
iter:  62  12:11:40  -16.751612     8.9e-02
iter:  63  12:11:42  -16.751595     1.9e-01
iter:  64  12:11:43  -16.751664     6.2e-03
iter:  65  12:11:44  -16.751671     2.1e-03
iter:  66  12:11:45  -16.751680     9.5e-03
iter:  67  12:11:46  -16.751667     1.1e-02
iter:  68  12:11:47  -16.751516     2.8e-01
iter:  69  12:11:48  -16.751628     4.1e-03
iter:  70  12:11:49  -16.751629     4.6e-04

Unoccupied orbitals converged after 70 iterations

Converged after 200 iterations.

Dipole moment: (0.000009, 0.000541, -0.429636) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.507090)
   1 C  ( 0.000000,  0.000000,  0.010084)
   2 H  ( 0.000000,  0.000000, -0.063881)
   3 H  ( 0.000000,  0.000000, -0.063882)

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

Kinetic:        +16.785978
Potential:      -19.389578
External:        +0.000000
XC:             -12.739193
Entropy (-ST):   +0.000000
Local:           +0.362379
SIC:             +0.000000
--------------------------
Free energy:    -14.980414
Extrapolated:   -14.980414

Spin contamination: 0.970960 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.44031    1.00000    -32.27663    1.00000
    1    -19.57166    1.00000    -20.00027    1.00000
    2    -16.06942    1.00000    -17.06914    1.00000
    3    -15.49934    1.00000    -15.97690    1.00000
    4    -14.47877    1.00000    -14.77824    1.00000
    5    -10.10518    0.00000    -12.09818    1.00000
    6     -6.63127    0.00000     -6.68136    0.00000
    7     -2.18220    0.00000     -1.73736    0.00000
    8     -1.61974    1.00000     -0.76999    0.00000
    9     -1.14448    0.00000     -0.57162    0.00000
   10     -0.83446    0.00000      0.08518    0.00000
   11     -0.45402    0.00000      0.26149    0.00000
   12     -0.14083    0.00000      0.56395    0.00000
   13     -0.11460    0.00000      0.58091    0.00000
   14      0.00376    0.00000      0.59383    0.00000
   15      0.22264    0.00000      0.66950    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:                                 4.074     0.018   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:                                0.160     0.160   0.0% |
 Hartree integrate/restrict:                 0.171     0.171   0.0% |
 Poisson:                                    0.683     0.054   0.0% |
  Communicate from 1D:                       0.080     0.080   0.0% |
  Communicate from 2D:                       0.131     0.131   0.0% |
  Communicate to 1D:                         0.110     0.110   0.0% |
  Communicate to 2D:                         0.147     0.147   0.0% |
  FFT 1D:                                    0.063     0.063   0.0% |
  FFT 2D:                                    0.099     0.099   0.0% |
 XC 3D grid:                                 3.030     3.030   0.0% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                6264.511    10.283   0.2% |
 Apply hamiltonian:                          0.176     0.176   0.0% |
 Direct Minimisation step:                6251.441   214.746   3.4% ||
  Get Search Direction:                   1654.523  1654.523  26.3% |----------|
  Gradient unoccupied orbitals:             20.704     7.437   0.1% |
   Apply hamiltonian:                        8.964     8.964   0.1% |
   Orthonormalize:                           4.303     0.029   0.0% |
    calc_s_matrix:                           0.968     0.968   0.0% |
    inverse-cholesky:                        0.459     0.459   0.0% |
    projections:                             0.013     0.013   0.0% |
    rotate_psi_s:                            2.833     2.833   0.0% |
  Inner loop:                             4338.877   103.659   1.6% ||
   Energy and gradients:                   989.563     9.870   0.2% |
    Unitary gradients:                      74.036    74.036   1.2% |
    e/g grid calculations:                 905.657    12.408   0.2% |
     Apply hamiltonian:                    893.249   893.249  14.2% |-----|
   Unitary matrix:                           0.565     0.565   0.0% |
   Update Kohn-Sham energy:               3245.091     0.057   0.0% |
    Density:                               238.892     0.029   0.0% |
     Atomic density matrices:               30.277    30.277   0.5% |
     Mix:                                  178.998   178.998   2.8% ||
     Multipole moments:                      9.605     9.605   0.2% |
     Pseudo density:                        19.982    19.921   0.3% |
      Symmetrize density:                    0.061     0.061   0.0% |
    Hamiltonian:                          3006.142     2.780   0.0% |
     Atomic:                                 0.307     0.303   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.361     0.361   0.0% |
     Communicate:                          107.917   107.917   1.7% ||
     Hartree integrate/restrict:            99.228    99.228   1.6% ||
     New Kinetic Energy:                   362.039   362.039   5.8% |-|
     Poisson:                              457.063    26.719   0.4% |
      Communicate from 1D:                  80.313    80.313   1.3% ||
      Communicate from 2D:                  78.335    78.335   1.2% |
      Communicate to 1D:                    60.474    60.474   1.0% |
      Communicate to 2D:                    95.014    95.014   1.5% ||
      FFT 1D:                               40.953    40.953   0.7% |
      FFT 2D:                               75.256    75.256   1.2% |
     XC 3D grid:                          1968.513  1968.513  31.3% |------------|
     vbar:                                   7.934     7.934   0.1% |
  Orthonormalize:                           22.591     0.075   0.0% |
   calc_s_matrix:                            3.302     3.302   0.1% |
   inverse-cholesky:                        10.642    10.642   0.2% |
   projections:                              0.056     0.056   0.0% |
   rotate_psi_s:                             8.515     8.515   0.1% |
 Inner loop:                                 2.456     0.251   0.0% |
  Energy and gradients:                      0.237     0.011   0.0% |
   Unitary gradients:                        0.034     0.034   0.0% |
   e/g grid calculations:                    0.192     0.008   0.0% |
    Apply hamiltonian:                       0.183     0.183   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.968     0.000   0.0% |
   Density:                                  0.149     0.000   0.0% |
    Atomic density matrices:                 0.009     0.009   0.0% |
    Mix:                                     0.109     0.109   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.030     0.030   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.819     0.003   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:                             0.054     0.054   0.0% |
    Hartree integrate/restrict:              0.051     0.051   0.0% |
    New Kinetic Energy:                      0.064     0.064   0.0% |
    Poisson:                                 0.256     0.011   0.0% |
     Communicate from 1D:                    0.044     0.044   0.0% |
     Communicate from 2D:                    0.039     0.039   0.0% |
     Communicate to 1D:                      0.039     0.039   0.0% |
     Communicate to 2D:                      0.050     0.050   0.0% |
     FFT 1D:                                 0.026     0.026   0.0% |
     FFT 2D:                                 0.046     0.046   0.0% |
    XC 3D grid:                              1.373     1.373   0.0% |
    vbar:                                    0.017     0.017   0.0% |
 Orthonormalize:                             0.155     0.000   0.0% |
  Orthonormalize:                            0.155     0.000   0.0% |
   calc_s_matrix:                            0.024     0.024   0.0% |
   inverse-cholesky:                         0.077     0.077   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.053     0.053   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.549    14.549   0.2% |
-------------------------------------------------------------------
Total:                                              6283.491 100.0%

Memory usage: 1.23 GiB
Date: Mon Aug 21 12:11:54 2023
