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

User:   aes38@compute-75
Date:   Mon Aug 21 10:31:43 2023
Arch:   x86_64
Pid:    645828
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: 329.29 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: 329.29 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 10:35:11   -14.443297  +0.16  -3.72    -2.0000
iter:   2 10:36:41   -14.767521  -0.62  -4.14c   -2.0000
iter:   3 10:37:59   -14.832537  -0.90  -4.40c   -2.0000
iter:   4 10:39:23   -14.919984  -0.39  -4.45c   -2.0000
iter:   5 10:40:41   -14.786425  +0.78  -4.24c   -2.0000
iter:   6 10:41:59   -15.006630  -0.38  -4.18c   -2.0000
iter:   7 10:43:17   -15.032817  -0.96  -4.56c   -2.0000
iter:   8 10:44:36   -15.038763  +0.21  -4.02c   -2.0000
iter:   9 10:45:46   -14.803119  +1.73  -4.27c   -2.0000
iter:  10 10:46:48   -15.048776  -0.18  -4.40c   -2.0000
iter:  11 10:47:50   -15.052420  -1.53  -4.59c   -2.0000
iter:  12 10:49:00   -15.052240c -0.43  -4.69c   -2.0000
iter:  13 10:49:56   -15.052270c -0.27  -4.60c   -2.0000
iter:  14 10:51:06   -15.037367  +0.58  -4.40c   -2.0000
iter:  15 10:52:06   -15.055420  -1.76  -4.46c   -2.0000
iter:  16 10:52:58   -15.055670  -2.21  -4.57c   -2.0000
iter:  17 10:53:39   -15.054861c -0.59  -3.04    -2.0000
iter:  18 10:54:20   -15.052652c -0.12  -4.39c   -2.0000
iter:  19 10:54:52   -15.055946c -1.45  -4.58c   -2.0000
iter:  20 10:55:34   -15.056144c -2.08  -4.94c   -2.0000
iter:  21 10:56:06   -15.056141c -1.58  -4.54c   -2.0000
iter:  22 10:56:48   -15.056009c -1.16  -4.55c   -2.0000
iter:  23 10:57:30   -15.055569c -0.77  -4.34c   -2.0000
iter:  24 10:58:06   -15.056349c -2.64  -3.72    -2.0000
iter:  25 10:58:32   -15.056365c -2.91  -4.41c   -2.0000
iter:  26 10:59:08   -15.056351c -2.10  -4.44c   -2.0000
iter:  27 10:59:45   -15.056029c -1.08  -3.98    -2.0000
iter:  28 11:00:22   -15.056384c -2.58  -4.70c   -2.0000
iter:  29 11:00:53   -15.056398c -4.30  -4.17c   -2.0000
iter:  30 11:01:28   -15.056395c -2.82  -4.54c   -2.0000
iter:  31 11:01:45   -15.056397c -2.85  -4.25c   -2.0000
iter:  32 11:02:20   -15.056366c -2.06  -4.48c   -2.0000
iter:  33 11:02:36   -15.056405c -4.13  -4.57c   -2.0000
iter:  34 11:02:52   -15.056405c -4.19  -5.02c   -2.0000
iter:  35 11:03:28   -15.056405c -3.76  -4.70c   -2.0000
iter:  36 11:03:54   -15.056401c -2.89  -4.47c   -2.0000
iter:  37 11:04:10   -15.056406c -4.95  -5.08c   -2.0000
iter:  38 11:04:25   -15.056406c -5.90  -5.66c   -2.0000
iter:  39 11:04:41   -15.056406c -4.58  -5.13c   -2.0000
iter:  40 11:04:57   -15.056406c -4.18  -5.20c   -2.0000
iter:  41 11:05:09   -15.056406c -5.06  -5.24c   -2.0000
iter:  42 11:05:13   -15.056406c -5.81  -5.82c   -2.0000
iter:  43 11:05:17   -15.056406c -5.50  -5.58c   -2.0000
iter:  44 11:05:21   -15.056406c -5.44  -5.48c   -2.0000
iter:  45 11:05:25   -15.056406c -4.42  -5.27c   -2.0000
iter:  46 11:05:29   -15.056406c -6.03  -5.82c   -2.0000
iter:  47 11:05:33   -15.056406c -6.11  -5.96c   -2.0000
iter:  48 11:05:37   -15.056406c -5.63  -5.66c   -2.0000
iter:  49 11:05:41   -15.056406c -4.94  -5.49c   -2.0000
iter:  50 11:05:45   -15.056406c -5.41  -5.44c   -2.0000
iter:  51 11:05:49   -15.056406c -6.32  -6.01c   -2.0000
iter:  52 11:05:53   -15.056406c -5.74  -5.54c   -2.0000
iter:  53 11:05:57   -15.056406c -5.43  -5.41c   -2.0000
iter:  54 11:06:11   -15.056406c -4.45  -4.77c   -2.0000
iter:  55 11:06:22   -15.056406c -4.90  -4.21c   -2.0000
iter:  56 11:06:26   -15.056406c -4.95  -4.91c   -2.0000
iter:  57 11:06:29   -15.056406c -5.48  -4.97c   -2.0000
iter:  58 11:06:42   -15.056406c -5.26  -4.75c   -2.0000
iter:  59 11:06:58   -15.056406c -4.77  -4.10c   -2.0000
iter:  60 11:07:13   -15.056404c -3.24  -4.41c   -2.0000
iter:  61 11:07:24   -15.056406c -6.18  -4.96c   -2.0000
iter:  62 11:07:27   -15.056406c -6.76  -5.91c   -2.0000
iter:  63 11:07:34   -15.056406c -6.17  -4.36c   -2.0000
iter:  64 11:07:45   -15.056406c -6.01  -4.24c   -2.0000
iter:  65 11:07:49   -15.056406c -5.84  -5.73c   -2.0000
iter:  66 11:07:53   -15.056406c -6.47  -5.56c   -2.0000
iter:  67 11:08:01   -15.056406c -5.60  -4.34c   -2.0000
iter:  68 11:08:05   -15.056406c -6.09  -5.46c   -2.0000
iter:  69 11:08:17   -15.056406c -5.33  -4.31c   -2.0000
iter:  70 11:08:28   -15.056406c -5.35  -4.04c   -2.0000
iter:  71 11:08:32   -15.056406c -6.95  -5.92c   -2.0000
iter:  72 11:08:36   -15.056406c -5.95  -5.58c   -2.0000
iter:  73 11:08:52   -15.056406c -5.06  -4.39c   -2.0000
iter:  74 11:08:56   -15.056406c -5.20  -5.34c   -2.0000
iter:  75 11:08:59   -15.056406c -8.15c -5.53c   -2.0000

Occupied states converged after 315 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:09:01  -16.422782     2.2e+00
iter:   2  11:09:02  -16.504683     4.1e+00
iter:   3  11:09:02  -16.529353     4.8e+00
iter:   4  11:09:04  -16.533889     4.8e+00
iter:   5  11:09:05  -16.521901     1.6e+01
iter:   6  11:09:06  -16.509933     7.9e+00
iter:   7  11:09:07  -16.517106     3.9e+00
iter:   8  11:09:08  -16.510077     5.9e+01
iter:   9  11:09:09  -16.537310     2.6e+01
iter:  10  11:09:10  -16.549071     6.8e+00
iter:  11  11:09:12  -16.521550     6.0e+01
iter:  12  11:09:13  -16.540006     1.1e+01
iter:  13  11:09:14  -16.540242     2.0e+01
iter:  14  11:09:15  -16.547864     2.3e+00
iter:  15  11:09:16  -16.546446     9.3e+00
iter:  16  11:09:17  -16.548244     2.7e+00
iter:  17  11:09:18  -16.546481     1.2e+00
iter:  18  11:09:19  -16.547072     2.1e+00
iter:  19  11:09:20  -16.546400     7.6e+00
iter:  20  11:09:21  -16.547953     3.1e+00
iter:  21  11:09:22  -16.549100     1.4e+00
iter:  22  11:09:23  -16.549412     9.1e-01
iter:  23  11:09:24  -16.549138     2.3e+00
iter:  24  11:09:25  -16.549739     1.0e+00
iter:  25  11:09:26  -16.546689     6.9e+00
iter:  26  11:09:27  -16.495450     1.4e+02
iter:  27  11:09:28  -16.548819     1.1e+00
iter:  28  11:09:29  -16.549346     1.8e-01
iter:  29  11:09:31  -16.549173     1.4e+00
iter:  30  11:09:32  -16.549783     2.4e-01
iter:  31  11:09:33  -16.549216     2.5e+00
iter:  32  11:09:34  -16.550286     3.4e-02
iter:  33  11:09:35  -16.550193     4.2e-01
iter:  34  11:09:36  -16.550134     2.0e-01
iter:  35  11:09:37  -16.547345     6.9e+00
iter:  36  11:09:38  -16.549979     1.9e-01
iter:  37  11:09:40  -16.549895     6.0e-01
iter:  38  11:09:40  -16.549795     4.0e-01
iter:  39  11:09:42  -16.545720     1.1e+01
iter:  40  11:09:43  -16.549608     2.9e-01
iter:  41  11:09:44  -16.549844     1.2e-02
iter:  42  11:09:45  -16.549905     3.0e-01
iter:  43  11:09:46  -16.549865     6.9e-01
iter:  44  11:09:47  -16.549450     2.1e+00
iter:  45  11:09:48  -16.550212     4.2e-02
iter:  46  11:09:49  -16.550237     4.0e-03
iter:  47  11:09:50  -16.550191     6.9e-02
iter:  48  11:09:51  -16.550074     2.1e-01
iter:  49  11:09:52  -16.549361     1.6e+00
iter:  50  11:09:53  -16.550006     2.2e-02
iter:  51  11:09:55  -16.550046     4.7e-03
iter:  52  11:09:56  -16.550052     3.3e-02
iter:  53  11:09:57  -16.549924     5.0e-01
iter:  54  11:09:58  -16.550124     1.5e-02
iter:  55  11:09:59  -16.550165     8.8e-03
iter:  56  11:10:00  -16.550193     3.0e-02
iter:  57  11:10:01  -16.550141     1.7e-01
iter:  58  11:10:02  -16.550189     4.2e-02
iter:  59  11:10:03  -16.550171     6.9e-03
iter:  60  11:10:04  -16.550117     9.7e-02
iter:  61  11:10:05  -16.550107     2.8e-02
iter:  62  11:10:06  -16.550078     5.3e-02
iter:  63  11:10:07  -16.550095     1.2e-02
iter:  64  11:10:09  -16.550125     6.3e-03
iter:  65  11:10:10  -16.550148     5.5e-02
iter:  66  11:10:11  -16.550191     6.1e-03
iter:  67  11:10:12  -16.550211     3.5e-03
iter:  68  11:10:13  -16.550219     1.6e-02
iter:  69  11:10:14  -16.550214     1.7e-02
iter:  70  11:10:15  -16.550203     4.2e-03
iter:  71  11:10:17  -16.550172     1.4e-02
iter:  72  11:10:18  -16.550161     1.4e-03
iter:  73  11:10:19  -16.550153     2.8e-03
iter:  74  11:10:20  -16.550140     2.7e-02
iter:  75  11:10:21  -16.550156     1.8e-03
iter:  76  11:10:22  -16.550169     3.2e-04

Unoccupied orbitals converged after 76 iterations

Converged after 75 iterations.

Dipole moment: (0.000014, -0.000454, -0.523527) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.545717)
   1 C  ( 0.000000,  0.000000,  0.004868)
   2 H  ( 0.000000,  0.000000, -0.066216)
   3 H  ( 0.000000,  0.000000, -0.066219)

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

Kinetic:        +17.039082
Potential:      -19.575951
External:        +0.000000
XC:             -12.881524
Entropy (-ST):   +0.000000
Local:           +0.361987
SIC:             +0.000000
--------------------------
Free energy:    -15.056406
Extrapolated:   -15.056406

Spin contamination: 0.034142 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.23115    1.00000    -32.23107    1.00000
    1    -19.38590    1.00000    -19.96963    1.00000
    2    -15.86088    1.00000    -17.03923    1.00000
    3    -15.32931    1.00000    -15.92231    1.00000
    4    -14.26572    1.00000    -14.74859    1.00000
    5     -9.90630    0.00000    -12.06000    1.00000
    6     -6.43703    0.00000     -6.66257    0.00000
    7     -1.43950    0.00000     -2.25449    0.00000
    8     -0.53448    0.00000     -1.63396    1.00000
    9     -0.31847    0.00000     -1.18186    0.00000
   10      0.12214    0.00000     -0.80533    0.00000
   11      0.34447    0.00000     -0.52528    0.00000
   12      0.60874    0.00000     -0.16615    0.00000
   13      0.61187    0.00000     -0.10639    0.00000
   14      0.64789    0.00000      0.01571    0.00000
   15      0.70323    0.00000      0.21888    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.412     0.412   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.103     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:                                0.104     0.104   0.0% |
 Hartree integrate/restrict:                 0.194     0.194   0.0% |
 Poisson:                                    0.771     0.057   0.0% |
  Communicate from 1D:                       0.114     0.114   0.0% |
  Communicate from 2D:                       0.146     0.146   0.0% |
  Communicate to 1D:                         0.126     0.126   0.0% |
  Communicate to 2D:                         0.141     0.141   0.0% |
  FFT 1D:                                    0.046     0.046   0.0% |
  FFT 2D:                                    0.141     0.141   0.0% |
 XC 3D grid:                                 3.022     3.022   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2304.769     3.631   0.2% |
 Apply hamiltonian:                          0.183     0.183   0.0% |
 Direct Minimisation step:                2298.384    71.831   3.1% ||
  Get Search Direction:                    548.609   548.609  23.6% |--------|
  Gradient unoccupied orbitals:             22.544     8.064   0.3% |
   Apply hamiltonian:                        9.905     9.905   0.4% |
   Orthonormalize:                           4.575     0.028   0.0% |
    calc_s_matrix:                           1.005     1.005   0.0% |
    inverse-cholesky:                        0.369     0.369   0.0% |
    projections:                             0.013     0.013   0.0% |
    rotate_psi_s:                            3.160     3.160   0.1% |
  Inner loop:                             1647.649    37.794   1.6% ||
   Energy and gradients:                   388.211     3.359   0.1% |
    Unitary gradients:                      26.786    26.786   1.2% |
    e/g grid calculations:                 358.065     4.294   0.2% |
     Apply hamiltonian:                    353.771   353.771  15.2% |-----|
   Unitary matrix:                           0.194     0.194   0.0% |
   Update Kohn-Sham energy:               1221.449     0.015   0.0% |
    Density:                                89.226     0.011   0.0% |
     Atomic density matrices:               10.145    10.145   0.4% |
     Mix:                                   67.601    67.601   2.9% ||
     Multipole moments:                      3.930     3.930   0.2% |
     Pseudo density:                         7.539     7.531   0.3% |
      Symmetrize density:                    0.008     0.008   0.0% |
    Hamiltonian:                          1132.209     0.957   0.0% |
     Atomic:                                 0.173     0.171   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.177     0.177   0.0% |
     Communicate:                           40.564    40.564   1.7% ||
     Hartree integrate/restrict:            36.548    36.548   1.6% ||
     New Kinetic Energy:                   143.232   143.232   6.2% |-|
     Poisson:                              166.617    10.588   0.5% |
      Communicate from 1D:                  28.487    28.487   1.2% |
      Communicate from 2D:                  27.089    27.089   1.2% |
      Communicate to 1D:                    22.315    22.315   1.0% |
      Communicate to 2D:                    34.005    34.005   1.5% ||
      FFT 1D:                               15.495    15.495   0.7% |
      FFT 2D:                               28.638    28.638   1.2% |
     XC 3D grid:                           740.923   740.923  31.9% |------------|
     vbar:                                   3.018     3.018   0.1% |
  Orthonormalize:                            7.751     0.054   0.0% |
   calc_s_matrix:                            1.268     1.268   0.1% |
   inverse-cholesky:                         3.162     3.162   0.1% |
   projections:                              0.035     0.035   0.0% |
   rotate_psi_s:                             3.232     3.232   0.1% |
 Inner loop:                                 2.376     0.180   0.0% |
  Energy and gradients:                      0.244     0.013   0.0% |
   Unitary gradients:                        0.027     0.027   0.0% |
   e/g grid calculations:                    0.205     0.010   0.0% |
    Apply hamiltonian:                       0.194     0.194   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.951     0.000   0.0% |
   Density:                                  0.098     0.000   0.0% |
    Atomic density matrices:                 0.010     0.010   0.0% |
    Mix:                                     0.072     0.072   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.016     0.016   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.853     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:                             0.055     0.055   0.0% |
    Hartree integrate/restrict:              0.060     0.060   0.0% |
    New Kinetic Energy:                      0.072     0.072   0.0% |
    Poisson:                                 0.399     0.018   0.0% |
     Communicate from 1D:                    0.063     0.063   0.0% |
     Communicate from 2D:                    0.058     0.058   0.0% |
     Communicate to 1D:                      0.037     0.037   0.0% |
     Communicate to 2D:                      0.085     0.085   0.0% |
     FFT 1D:                                 0.052     0.052   0.0% |
     FFT 2D:                                 0.087     0.087   0.0% |
    XC 3D grid:                              1.253     1.253   0.1% |
    vbar:                                    0.010     0.010   0.0% |
 Orthonormalize:                             0.195     0.000   0.0% |
  Orthonormalize:                            0.195     0.000   0.0% |
   calc_s_matrix:                            0.043     0.043   0.0% |
   inverse-cholesky:                         0.090     0.090   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.062     0.062   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.272    14.272   0.6% |
-------------------------------------------------------------------
Total:                                              2323.557 100.0%

Memory usage: 1.21 GiB
Date: Mon Aug 21 11:10:27 2023
