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

User:   aes38@compute-75
Date:   Mon Aug 21 10:31:43 2023
Arch:   x86_64
Pid:    645831
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/Real/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.71 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: 333.71 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 10:35:00   -13.193198  +0.16  -4.53c   -2.0000
iter:   2 10:36:17   -13.523664  -0.65  -3.39    -2.0000
iter:   3 10:37:35   -13.590355  -0.94  -4.39c   -2.0000
iter:   4 10:39:02   -13.712535  -0.37  -4.19c   -2.0000
iter:   5 10:40:27   -13.763269  +0.41  -4.68c   -2.0000
iter:   6 10:41:52   -13.913886  +0.39  -2.82    -2.0000
iter:   7 10:43:21   -13.958500  +0.26  -0.85    -2.0000
iter:   8 10:44:50   -13.999069  +0.19  -0.85    -2.0000
iter:   9 10:46:19   -13.271849  -0.55  -2.48    -2.0000
iter:  10 10:48:00   -14.083211  -0.38  -4.53c   -2.0000
iter:  11 10:48:56   -13.814612  +1.90  -4.34c   -2.0000
iter:  12 10:50:07   -13.807835  +1.92  -4.20c   -2.0000
iter:  13 10:51:10   -14.152920  +0.71  -4.48c   -2.0000
iter:  14 10:52:06   -14.181393  -0.16  -4.21c   -2.0000
iter:  15 10:53:03   -14.183385  +0.53  -4.68c   -2.0000
iter:  16 10:53:44   -14.135215  +1.26  -4.22c   -2.0000
iter:  17 10:54:46   -14.071803  -0.27  -2.79    -2.0000
iter:  18 10:55:49   -13.277271  -0.20  -0.97    -2.0000
iter:  19 10:57:23   -13.314485  -0.73  -2.45    -2.0000
iter:  20 10:58:23   -13.256273  +0.32  -2.95    -2.0000
iter:  21 10:59:53   -13.331113  +0.39  -3.97    -2.0000
iter:  22 11:00:54   -13.402105  +0.93  -2.79    -2.0000
iter:  23 11:01:59   -13.449711  +0.26  -3.89    -2.0000
iter:  24 11:02:40   -13.475055  -0.48  -4.17c   -2.0000
iter:  25 11:03:23   -13.431714  +1.21  -2.67    -2.0000
iter:  26 11:04:05   -13.478126  +1.17  -4.00    -2.0000
iter:  27 11:04:46   -11.443159  +2.72  -3.88    -2.0000
iter:  28 11:05:15   -13.533046  +1.29  -2.93    -2.0000
iter:  29 11:05:32   -13.625041  -0.44  -4.84c   -2.0000
iter:  30 11:05:49   -13.631783  -1.04  -5.01c   -2.0000
iter:  31 11:06:06   -13.611904  +0.83  -3.32    -2.0000
iter:  32 11:06:19   -13.592897  +1.08  -4.16c   -2.0000
iter:  33 11:06:34   -13.641050  -0.09  -3.38    -2.0000
iter:  34 11:06:47   -13.643916  -0.29  -4.59c   -2.0000
iter:  35 11:07:02   -13.643790c +0.04  -4.71c   -2.0000
iter:  36 11:07:15   -13.489869  +1.60  -4.37c   -2.0000
iter:  37 11:07:28   -13.646488  +0.05  -4.35c   -2.0000
iter:  38 11:07:37   -13.651227  -1.20  -3.09    -2.0000
iter:  39 11:07:51   -13.650326c -0.28  -4.81c   -2.0000
iter:  40 11:08:05   -13.649301c +0.02  -3.77    -2.0000
iter:  41 11:08:22   -13.630363  +0.78  -4.18c   -2.0000
iter:  42 11:08:36   -13.654771  -0.48  -2.94    -2.0000
iter:  43 11:08:50   -13.652862  +0.08  -3.57    -2.0000
iter:  44 11:09:10   -13.645125  +0.61  -4.47c   -2.0000
iter:  45 11:09:34   -13.525031  +1.54  -4.59c   -2.0000
iter:  46 11:09:53   -13.654854  +0.45  -4.03c   -2.0000
iter:  47 11:10:12   -13.665281  +0.27  -3.29    -2.0000
iter:  48 11:10:31   -13.642645  +0.97  -4.07c   -2.0000
iter:  49 11:10:45   -13.639388  +1.08  -4.45c   -2.0000
iter:  50 11:11:00   -13.284637  +2.01  -2.72    -2.0000
iter:  51 11:11:17   -15.596961  +1.34  -4.21c   -2.0000
iter:  52 11:11:25   -15.610992  +1.40  -4.12c   -2.0000
iter:  53 11:11:33   -15.685289  +1.40  -3.43    -2.0000
iter:  54 11:11:45   -15.069972  +2.25  -3.46    -2.0000
iter:  55 11:11:54   -15.781207  +1.09  -4.47c   -2.0000
iter:  56 11:12:02   -15.836669  +0.28  -4.07c   -2.0000
iter:  57 11:12:10   -15.847533  -0.83  -4.28c   -2.0000
iter:  58 11:12:17   -15.846861  -0.26  -4.71c   -2.0000
iter:  59 11:12:24   -15.849154c -0.86  -4.78c   -2.0000
iter:  60 11:12:32   -15.843617c +0.20  -4.54c   -2.0000
iter:  61 11:12:38   -15.849996  -1.21  -4.28c   -2.0000
iter:  62 11:12:44   -15.850280  -1.74  -3.90    -2.0000
iter:  63 11:12:50   -15.850219c -1.24  -4.83c   -2.0000
iter:  64 11:12:56   -15.850269c -1.27  -3.99    -2.0000
iter:  65 11:13:01   -15.850448c -1.86  -5.51c   -2.0000
iter:  66 11:13:08   -15.850489c -2.11  -4.50c   -2.0000
iter:  67 11:13:14   -15.850484c -2.00  -5.09c   -2.0000
iter:  68 11:13:20   -15.850517c -2.58  -5.39c   -2.0000
iter:  69 11:13:25   -15.850531c -3.30  -4.91c   -2.0000
iter:  70 11:13:29   -15.850523c -2.54  -4.95c   -2.0000
iter:  71 11:13:33   -15.850533c -3.16  -4.96c   -2.0000
iter:  72 11:13:37   -15.850536c -4.29  -5.19c   -2.0000
iter:  73 11:13:41   -15.850536c -3.87  -5.10c   -2.0000
iter:  74 11:13:43   -15.850536c -3.83  -4.66c   -2.0000
iter:  75 11:13:48   -15.850534c -3.27  -5.34c   -2.0000
iter:  76 11:13:52   -15.850537c -4.83  -5.17c   -2.0000
iter:  77 11:13:55   -15.850537c -4.85  -5.43c   -2.0000
iter:  78 11:13:57   -15.850537c -5.13  -5.17c   -2.0000
iter:  79 11:14:00   -15.850537c -4.36  -5.38c   -2.0000
iter:  80 11:14:02   -15.850537c -5.54  -5.75c   -2.0000
iter:  81 11:14:05   -15.850537c -5.73  -5.68c   -2.0000
iter:  82 11:14:07   -15.850537c -5.59  -5.78c   -2.0000
iter:  83 11:14:10   -15.850537c -4.75  -5.54c   -2.0000
iter:  84 11:14:13   -15.850537c -6.76  -6.06c   -2.0000
iter:  85 11:14:15   -15.850537c -6.83  -6.33c   -2.0000
iter:  86 11:14:18   -15.850537c -6.33  -6.07c   -2.0000
iter:  87 11:14:20   -15.850537c -5.30  -5.80c   -2.0000
iter:  88 11:14:23   -15.850537c -6.48  -6.30c   -2.0000
iter:  89 11:14:26   -15.850537c -6.74  -6.12c   -2.0000
iter:  90 11:14:29   -15.850537c -6.38  -6.05c   -2.0000
iter:  91 11:14:33   -15.850537c -5.51  -5.70c   -2.0000
iter:  92 11:14:43   -15.850537c -6.37  -5.74c   -2.0000
iter:  93 11:15:12   -15.850537c -6.90  -6.38c   -2.0000
iter:  94 11:15:41   -15.850537c -6.90  -6.06c   -2.0000
iter:  95 11:16:09   -15.850537c -5.97  -5.90c   -2.0000
iter:  96 11:16:37   -15.850537c -5.96  -5.93c   -2.0000
iter:  97 11:17:06   -15.850537c -7.27  -6.47c   -2.0000
iter:  98 11:17:34   -15.850537c -7.79c -7.00c   -2.0000

Occupied states converged after 124 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:17:43  -11.719976     1.0e+00
iter:   2  11:17:55  -11.744406     9.8e-01
iter:   3  11:18:08  -11.758730     2.8e+00
iter:   4  11:18:22  -11.683365     6.7e+00
iter:   5  11:18:35  -11.551000     1.2e+01
iter:   6  11:18:48  -11.550879     1.1e+01
iter:   7  11:19:02  -11.698356     4.1e+00
iter:   8  11:19:15  -11.735968     2.1e+00
iter:   9  11:19:28  -11.719624     1.8e+00
iter:  10  11:19:42  -11.710437     2.6e+00
iter:  11  11:19:55  -11.722705     9.4e+00
iter:  12  11:20:08  -11.718536     1.1e+01
iter:  13  11:20:21  -11.697840     1.3e+01
iter:  14  11:20:34  -11.650263     1.8e+01
iter:  15  11:20:47  -11.699680     1.2e+01
iter:  16  11:21:00  -11.734855     1.4e+01
iter:  17  11:21:14  -11.752279     7.3e+00
iter:  18  11:21:27  -11.754996     1.2e+00
iter:  19  11:21:40  -11.754804     3.5e+00
iter:  20  11:21:53  -11.756280     1.8e+00
iter:  21  11:22:06  -11.756625     1.5e+00
iter:  22  11:22:19  -11.764038     9.1e-01
iter:  23  11:22:32  -11.757385     3.6e+00
iter:  24  11:22:46  -11.738676     3.3e+00
iter:  25  11:22:59  -11.761655     1.2e+00
iter:  26  11:23:13  -11.773361     4.4e-01
iter:  27  11:23:26  -11.772213     5.5e-01
iter:  28  11:23:39  -11.763541     1.3e+00
iter:  29  11:23:53  -11.769600     6.9e-01
iter:  30  11:24:06  -11.774837     1.8e-01
iter:  31  11:24:19  -11.775015     1.1e-01
iter:  32  11:24:32  -11.774641     2.1e-01
iter:  33  11:24:45  -11.775427     1.1e-01
iter:  34  11:24:59  -11.775786     1.1e-01
iter:  35  11:25:12  -11.775834     7.8e-02
iter:  36  11:25:25  -11.775551     8.4e-02
iter:  37  11:25:39  -11.775644     5.9e-02
iter:  38  11:25:52  -11.775915     1.4e-01
iter:  39  11:26:05  -11.776202     2.9e-02
iter:  40  11:26:18  -11.776292     1.1e-02
iter:  41  11:26:31  -11.776260     1.2e-02
iter:  42  11:26:45  -11.776112     3.6e-02
iter:  43  11:26:58  -11.776140     2.4e-02
iter:  44  11:27:11  -11.776258     1.1e-02
iter:  45  11:27:24  -11.776310     8.0e-03
iter:  46  11:27:37  -11.776316     1.7e-02
iter:  47  11:27:50  -11.776284     9.5e-03
iter:  48  11:28:03  -11.776300     7.9e-03
iter:  49  11:28:16  -11.776311     7.2e-03
iter:  50  11:28:30  -11.776350     8.2e-03
iter:  51  11:28:43  -11.776352     3.4e-03
iter:  52  11:28:57  -11.776351     2.7e-03
iter:  53  11:29:10  -11.776340     3.9e-03
iter:  54  11:29:23  -11.776339     4.4e-03
iter:  55  11:29:36  -11.776331     9.5e-03
iter:  56  11:29:49  -11.776346     3.1e-03
iter:  57  11:30:02  -11.776356     1.5e-03
iter:  58  11:30:16  -11.776358     1.7e-03
iter:  59  11:30:28  -11.776349     2.5e-03
iter:  60  11:30:42  -11.776332     4.5e-03
iter:  61  11:30:55  -11.776348     1.4e-03
iter:  62  11:31:08  -11.776357     6.1e-04
iter:  63  11:31:21  -11.776360     3.7e-04

Unoccupied orbitals converged after 63 iterations

Converged after 98 iterations.

Dipole moment: (0.000032, 0.000056, 0.522311) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.478203)
   1 C  ( 0.000000,  0.000000, -0.068303)
   2 H  ( 0.000000,  0.000000, -0.078994)
   3 H  ( 0.000000,  0.000000, -0.078993)

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

Kinetic:        +19.684714
Potential:      -22.074087
External:        +0.000000
XC:             -13.833004
Entropy (-ST):   +0.000000
Local:           +0.371839
SIC:             +0.000000
--------------------------
Free energy:    -15.850537
Extrapolated:   -15.850537

Spin contamination: 0.027189 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.12505    1.00000    -31.95211    1.00000
    1    -18.75671    1.00000    -19.53816    1.00000
    2    -15.37836    1.00000    -16.61917    1.00000
    3    -15.08033    1.00000    -15.69416    1.00000
    4    -14.12453    1.00000    -14.51601    1.00000
    5     -9.62443    0.00000    -11.64837    1.00000
    6     -6.00512    0.00000     -6.20989    0.00000
    7     -0.99570    0.00000     -2.15214    1.00000
    8     -0.37808    0.00000     -1.21899    0.00000
    9      0.03707    0.00000     -1.15400    0.00000
   10      0.15277    0.00000     -0.65617    0.00000
   11      0.40616    0.00000     -0.31250    0.00000
   12      0.57776    0.00000      0.02435    0.00000
   13      0.64123    0.00000      0.09145    0.00000
   14      0.75111    0.00000      0.10663    0.00000
   15      0.75379    0.00000      0.24834    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.401     0.401   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.059     0.005   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:                                0.157     0.157   0.0% |
 Hartree integrate/restrict:                 0.207     0.207   0.0% |
 Poisson:                                    0.731     0.041   0.0% |
  Communicate from 1D:                       0.123     0.123   0.0% |
  Communicate from 2D:                       0.114     0.114   0.0% |
  Communicate to 1D:                         0.105     0.105   0.0% |
  Communicate to 2D:                         0.147     0.147   0.0% |
  FFT 1D:                                    0.076     0.076   0.0% |
  FFT 2D:                                    0.125     0.125   0.0% |
 XC 3D grid:                                 2.935     2.935   0.1% |
 vbar:                                       0.024     0.024   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3598.014     6.198   0.2% |
 Apply hamiltonian:                          1.558     1.558   0.0% |
 Direct Minimisation step:                3543.571   141.804   3.9% |-|
  Get Search Direction:                   1094.225  1094.225  30.2% |-----------|
  Gradient unoccupied orbitals:            101.987    21.347   0.6% |
   Apply hamiltonian:                       68.049    68.049   1.9% ||
   Orthonormalize:                          12.591     0.058   0.0% |
    calc_s_matrix:                           2.135     2.135   0.1% |
    inverse-cholesky:                        5.627     5.627   0.2% |
    projections:                             0.046     0.046   0.0% |
    rotate_psi_s:                            4.724     4.724   0.1% |
  Inner loop:                             2196.626    54.723   1.5% ||
   Energy and gradients:                   474.360     5.740   0.2% |
    Unitary gradients:                      35.962    35.962   1.0% |
    e/g grid calculations:                 432.659     6.476   0.2% |
     Apply hamiltonian:                    426.183   426.183  11.8% |----|
   Unitary matrix:                           0.324     0.324   0.0% |
   Update Kohn-Sham energy:               1667.220     0.024   0.0% |
    Density:                               117.285     0.016   0.0% |
     Atomic density matrices:               12.985    12.985   0.4% |
     Mix:                                   88.640    88.640   2.4% ||
     Multipole moments:                      4.510     4.510   0.1% |
     Pseudo density:                        11.133    11.121   0.3% |
      Symmetrize density:                    0.012     0.012   0.0% |
    Hamiltonian:                          1549.911     1.549   0.0% |
     Atomic:                                 0.139     0.137   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.169     0.169   0.0% |
     Communicate:                           52.134    52.134   1.4% ||
     Hartree integrate/restrict:            50.497    50.497   1.4% ||
     New Kinetic Energy:                   170.165   170.165   4.7% |-|
     Poisson:                              230.915    13.484   0.4% |
      Communicate from 1D:                  39.800    39.800   1.1% |
      Communicate from 2D:                  37.232    37.232   1.0% |
      Communicate to 1D:                    31.453    31.453   0.9% |
      Communicate to 2D:                    46.981    46.981   1.3% ||
      FFT 1D:                               22.109    22.109   0.6% |
      FFT 2D:                               39.856    39.856   1.1% |
     XC 3D grid:                          1039.821  1039.821  28.7% |----------|
     vbar:                                   4.522     4.522   0.1% |
  Orthonormalize:                            8.930     0.031   0.0% |
   calc_s_matrix:                            1.555     1.555   0.0% |
   inverse-cholesky:                         3.040     3.040   0.1% |
   projections:                              0.027     0.027   0.0% |
   rotate_psi_s:                             4.276     4.276   0.1% |
 Inner loop:                                33.848     0.833   0.0% |
  Energy and gradients:                      7.267     0.042   0.0% |
   Unitary gradients:                        0.561     0.561   0.0% |
   e/g grid calculations:                    6.664     0.019   0.0% |
    Apply hamiltonian:                       6.645     6.645   0.2% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  25.746     0.000   0.0% |
   Density:                                  1.673     0.000   0.0% |
    Atomic density matrices:                 0.023     0.023   0.0% |
    Mix:                                     1.411     1.411   0.0% |
    Multipole moments:                       0.098     0.098   0.0% |
    Pseudo density:                          0.142     0.142   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             24.073     0.007   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.260     0.260   0.0% |
    Hartree integrate/restrict:              0.637     0.637   0.0% |
    New Kinetic Energy:                      2.442     2.442   0.1% |
    Poisson:                                 3.870     0.175   0.0% |
     Communicate from 1D:                    0.655     0.655   0.0% |
     Communicate from 2D:                    0.613     0.613   0.0% |
     Communicate to 1D:                      0.505     0.505   0.0% |
     Communicate to 2D:                      0.866     0.866   0.0% |
     FFT 1D:                                 0.328     0.328   0.0% |
     FFT 2D:                                 0.727     0.727   0.0% |
    XC 3D grid:                             16.767    16.767   0.5% |
    vbar:                                    0.087     0.087   0.0% |
 Orthonormalize:                             0.228     0.000   0.0% |
  Orthonormalize:                            0.228     0.001   0.0% |
   calc_s_matrix:                            0.049     0.049   0.0% |
   inverse-cholesky:                         0.080     0.080   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.098     0.098   0.0% |
 Subspace diag:                             12.610     0.002   0.0% |
  calc_h_matrix:                            11.703     0.320   0.0% |
   Apply hamiltonian:                       11.384    11.384   0.3% |
  diagonalize:                               0.605     0.605   0.0% |
  rotate_psi:                                0.300     0.300   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.892    16.892   0.5% |
-------------------------------------------------------------------
Total:                                              3619.367 100.0%

Memory usage: 1.42 GiB
Date: Mon Aug 21 11:32:03 2023
