
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-73
Date:   Sat Sep 30 12:42:36 2023
Arch:   x86_64
Pid:    1229581
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/Real/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
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: 183.66 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 1e-06 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: 245.42 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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         iter
                         energy  eigst   dens             inner loop
iter:   1 12:42:54   -13.671173  +0.17  -4.64c   -2.0000          10
iter:   2 12:43:01   -14.010924  -0.61  -4.54c   -2.0000          11
iter:   3 12:43:06   -14.083824  -0.84  -4.48c   -2.0000           7
iter:   4 12:43:15   -14.207698  -0.28  -5.20c   -2.0000          12
iter:   5 12:43:20   -14.216406  +0.53  -3.55    -2.0000           7
iter:   6 12:43:26   -14.397154  +0.14  -4.44c   -2.0000           7
iter:   7 12:43:34   -14.489757  +0.52  -2.04    -2.0000          10
iter:   8 12:43:44   -14.397523  +1.48  -4.58c   -2.0000          12
iter:   9 12:43:53   -14.524957  +0.49  -4.00c   -2.0000           8
iter:  10 12:44:00   -14.534324  +0.24  -3.60    -2.0000           8
iter:  11 12:44:11   -14.543915  -0.21  -4.37c   -2.0000          10
iter:  12 12:44:23   -14.484119  +1.17  -3.82    -2.0000          11
iter:  13 12:44:32   -14.546072  -0.10  -5.30c   -2.0000           8
iter:  14 12:44:41   -14.549920  -0.76  -4.03c   -2.0000           9
iter:  15 12:44:49   -14.548415c -0.08  -3.97    -2.0000           9
iter:  16 12:46:29   -14.521761  +0.43  -1.80    -2.0000         101
iter:  17 12:47:53   -14.485755  +0.47  -2.28    -2.0000         101
iter:  18 12:49:29   -14.499941  -0.22  -0.98    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  19 12:52:10   -14.550422  -0.93  -1.79    -2.0000         101
iter:  20 12:53:30   -14.564142  -1.00  -1.79    -2.0000         101
iter:  21 12:55:46   -14.597544  -0.49  -1.84    -2.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 12:56:00   -14.526067  -1.24  -4.01c   -2.0000           6
iter:  23 12:56:07   -14.512621  +0.51  -3.52    -2.0000          10
iter:  24 12:56:13   -14.515503  +0.81  -3.91    -2.0000           7
iter:  25 12:57:37   -14.492108  -0.32  -1.94    -2.0000         101
iter:  26 12:57:59   -14.537405  -0.20  -4.40c   -2.0000          18
iter:  27 12:58:22   -14.458850  +0.58  -4.22c   -2.0000          21
iter:  28 12:59:36   -14.416134  +0.79  -2.01    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  29 12:59:56   -14.543881  +0.11  -3.81    -2.0000           8
iter:  30 13:00:08   -14.547296  -0.05  -4.24c   -2.0000          11
iter:  31 13:00:15   -14.551665  -1.55  -3.44    -2.0000           8
iter:  32 13:00:21   -14.551705c -0.89  -4.42c   -2.0000           5
iter:  33 13:00:29   -14.552149c -1.02  -3.09    -2.0000           9
iter:  34 13:00:44   -14.551867c -1.56  -3.78    -2.0000          19
iter:  35 13:00:50   -14.552649c -2.46  -3.35    -2.0000           8
iter:  36 13:00:57   -14.552298c -0.85  -3.28    -2.0000           8
iter:  37 13:01:06   -14.552002c -0.85  -4.04c   -2.0000          11
iter:  38 13:01:12   -14.552818c -1.97  -3.42    -2.0000           7
iter:  39 13:01:19   -14.552697c -1.83  -3.85    -2.0000           9
iter:  40 13:01:26   -14.552929c -2.42  -3.31    -2.0000           8
iter:  41 13:01:34   -14.552946c -2.31  -2.54    -2.0000          10
iter:  42 13:01:35   -14.552986c -2.47  -4.43c   -2.0000           1
iter:  43 13:01:46   -14.537748  +0.24  -2.68    -2.0000          13
iter:  44 13:01:54   -14.551526  -0.70  -3.84    -2.0000           9
iter:  45 13:02:06   -14.506164  +0.95  -3.39    -2.0000          12
iter:  46 13:02:17   -14.550120  -0.46  -4.04c   -2.0000           9
iter:  47 13:02:27   -14.537231  +0.27  -3.78    -2.0000          11
iter:  48 13:02:38   -14.550867  -0.57  -3.73    -2.0000           9
iter:  49 13:02:49   -14.509416  +0.95  -2.85    -2.0000           9
iter:  50 13:02:57   -14.551491  -0.58  -3.67    -2.0000           8
iter:  51 13:03:07   -14.548057  -0.71  -3.64    -2.0000          11
iter:  52 13:03:13   -14.552229c -1.29  -3.56    -2.0000           8
iter:  53 13:03:23   -14.528454  +0.69  -4.24c   -2.0000          11
iter:  54 13:03:33   -14.549955  -0.17  -3.62    -2.0000           9
iter:  55 13:03:46   -14.546536  +0.09  -4.71c   -2.0000          11
iter:  56 13:03:55   -14.552901  -2.17  -3.55    -2.0000           9
iter:  57 13:04:02   -14.552694  -1.19  -3.56    -2.0000           8
iter:  58 13:04:08   -14.553010c -2.46  -3.65    -2.0000           7
iter:  59 13:04:13   -14.553034c -3.22  -3.52    -2.0000           6
iter:  60 13:04:18   -14.553063c -3.02  -3.51    -2.0000           5
iter:  61 13:04:23   -14.553029c -1.80  -3.92    -2.0000           5
iter:  62 13:04:29   -14.552217c -0.65  -3.41    -2.0000           5
iter:  63 13:04:37   -14.553058c -1.81  -3.33    -2.0000           8
iter:  64 13:04:42   -14.553108c -2.25  -4.22c   -2.0000           4
iter:  65 13:04:49   -14.553087c -1.94  -3.25    -2.0000           8
iter:  66 13:04:53   -14.553136c -3.29  -4.00c   -2.0000           4
iter:  67 13:04:57   -14.553144c -3.38  -3.85    -2.0000           4
iter:  68 13:05:02   -14.552248c -0.65  -3.67    -2.0000           6
iter:  69 13:05:08   -14.553109c -2.10  -3.20    -2.0000           8
iter:  70 13:05:13   -14.553117c -2.06  -3.37    -2.0000           6
iter:  71 13:05:16   -14.553156c -4.38  -3.32    -2.0000           4
iter:  72 13:05:22   -14.553151c -3.03  -3.88    -2.0000           8
iter:  73 13:05:24   -14.553151c -2.76  -4.60c   -2.0000           3
iter:  74 13:05:32   -14.552898c -1.23  -3.89    -2.0000           8
iter:  75 13:05:38   -14.553154c -3.11  -3.45    -2.0000           8
iter:  76 13:05:39   -14.553158c -5.00  -4.40c   -2.0000           1
iter:  77 13:05:44   -14.553154c -3.13  -3.66    -2.0000           5
iter:  78 13:05:46   -14.553159c -3.88  -4.13c   -2.0000           2
iter:  79 13:05:51   -14.553156c -3.68  -4.05c   -2.0000           5
iter:  80 13:05:53   -14.553158c -3.38  -4.21c   -2.0000           1
iter:  81 13:05:59   -14.553146c -2.68  -3.81    -2.0000           5
iter:  82 13:06:05   -14.553158c -3.38  -3.93    -2.0000           5
iter:  83 13:06:07   -14.553144c -2.39  -4.23c   -2.0000           1
iter:  84 13:06:18   -14.553159c -3.46  -3.73    -2.0000           4
iter:  85 13:06:23   -14.553149c -2.54  -4.32c   -2.0000           4
iter:  86 13:06:24   -14.553159c -3.51  -5.06c   -2.0000           1
iter:  87 13:06:26   -14.553161c -4.27  -4.77c   -2.0000           1
iter:  88 13:06:28   -14.553160c -3.58  -4.65c   -2.0000           1
iter:  89 13:06:39   -14.553157c -3.81  -3.10    -2.0000           8
iter:  90 13:06:40   -14.553160c -4.13  -4.58c   -2.0000           1
iter:  91 13:06:52   -14.552870c -1.68  -3.77    -2.0000           9
iter:  92 13:07:00   -14.553160c -4.01  -2.90    -2.0000           8
iter:  93 13:07:04   -14.553166c -4.10  -4.19c   -2.0000           2
iter:  94 13:07:12   -14.552598c -1.29  -3.08    -2.0000           8
iter:  95 13:07:22   -14.553148c -3.45  -3.24    -2.0000           7
iter:  96 13:07:34   -14.553104c -2.43  -3.97    -2.0000           9
iter:  97 13:07:39   -14.553161c -4.32  -2.82    -2.0000           6
iter:  98 13:07:40   -14.553161c -5.27  -5.57c   -2.0000           1
iter:  99 13:07:50   -14.553147c -2.89  -3.42    -2.0000           8
iter: 100 13:07:58   -14.553161c -4.96  -3.47    -2.0000           8
iter: 101 13:08:01   -14.553161c -5.09  -5.12c   -2.0000           1
iter: 102 13:08:09   -14.552826c -1.66  -3.47    -2.0000          10
iter: 103 13:08:19   -14.553160c -4.58  -3.45    -2.0000           9
iter: 104 13:08:22   -14.553163c -4.61  -4.64c   -2.0000           1
iter: 105 13:08:33   -14.552092c -1.56  -2.72    -2.0000          11
iter: 106 13:08:42   -14.553148c -3.42  -3.34    -2.0000           9
iter: 107 13:08:53   -14.553054c -2.23  -4.26c   -2.0000          10
iter: 108 13:09:01   -14.553161c -4.69  -4.00    -2.0000           9
iter: 109 13:09:03   -14.553161c -5.60  -5.43c   -2.0000           1
iter: 110 13:09:12   -14.553090c -2.90  -3.06    -2.0000           9
iter: 111 13:09:22   -14.553161c -5.40  -3.30    -2.0000           8
iter: 112 13:09:23   -14.553162c -5.41  -5.19c   -2.0000           1
iter: 113 13:09:29   -14.552781c -1.86  -3.56    -2.0000           8
iter: 114 13:09:40   -14.553161c -4.71  -3.62    -2.0000          10
iter: 115 13:09:41   -14.553163c -4.68  -4.73c   -2.0000           1
iter: 116 13:09:52   -14.551717c -1.33  -3.35    -2.0000          10
iter: 117 13:10:00   -14.553151c -3.59  -3.15    -2.0000           8
iter: 118 13:10:10   -14.553058c -2.32  -4.25c   -2.0000          11
iter: 119 13:10:16   -14.553161c -4.68  -2.67    -2.0000           6
iter: 120 13:10:21   -14.553161c -5.04  -3.46    -2.0000           6
iter: 121 13:10:22   -14.553161c -5.00  -5.22c   -2.0000           1
iter: 122 13:10:29   -14.550703c -0.65  -3.47    -2.0000           8
iter: 123 13:10:35   -14.553158c -3.73  -2.85    -2.0000           8
iter: 124 13:10:41   -14.553113c -2.34  -4.57c   -2.0000           9
iter: 125 13:10:46   -14.553162c -4.53  -3.03    -2.0000           6
iter: 126 13:10:47   -14.553164c -4.61  -4.80c   -2.0000           1
iter: 127 13:10:54   -14.547714c -0.49  -4.24c   -2.0000          11
iter: 128 13:11:04   -14.553124c -2.94  -3.47    -2.0000          10
iter: 129 13:11:14   -14.552282c -1.19  -3.36    -2.0000          11
iter: 130 13:11:21   -14.553138c -3.22  -3.50    -2.0000           9
iter: 131 13:11:29   -14.553081c -2.15  -3.64    -2.0000           9
iter: 132 13:11:36   -14.553161c -4.52  -3.78    -2.0000           9
iter: 133 13:11:38   -14.553161c -5.33  -5.55c   -2.0000           1
iter: 134 13:11:39   -14.553161c -4.48  -4.76c   -2.0000           1
iter: 135 13:11:40   -14.553161c -3.62  -5.00c   -2.0000           1
iter: 136 13:11:42   -14.553161c -4.11  -5.36c   -2.0000           1
iter: 137 13:11:43   -14.553161c -4.52  -4.36c   -2.0000           2
iter: 138 13:11:45   -14.553161c -4.38  -5.11c   -2.0000           1
iter: 139 13:11:47   -14.553162c -4.95  -4.62c   -2.0000           1
iter: 140 13:11:48   -14.553161c -3.65  -4.82c   -2.0000           1
iter: 141 13:11:52   -14.553161c -4.70  -3.95    -2.0000           4
iter: 142 13:11:53   -14.553159c -3.25  -4.74c   -2.0000           1
iter: 143 13:11:54   -14.553161c -4.03  -5.21c   -2.0000           1
iter: 144 13:11:55   -14.553162c -5.08  -5.56c   -2.0000           1
iter: 145 13:11:57   -14.553161c -3.81  -4.88c   -2.0000           1
iter: 146 13:12:00   -14.553160c -3.31  -4.14c   -2.0000           2
iter: 147 13:12:02   -14.553162c -4.80  -4.87c   -2.0000           1
iter: 148 13:12:03   -14.553162c -5.03  -5.09c   -2.0000           1
iter: 149 13:12:05   -14.553162c -4.42  -4.93c   -2.0000           1
iter: 150 13:12:11   -14.553154c -3.62  -3.47    -2.0000           8
iter: 151 13:12:13   -14.553157c -3.68  -4.86c   -2.0000           1
iter: 152 13:12:21   -14.545379  +0.09  -3.60    -2.0000          11
iter: 153 13:12:29   -14.553067  -2.04  -3.23    -2.0000           9
iter: 154 13:12:35   -14.551411  -0.52  -3.72    -2.0000          10
iter: 155 13:12:43   -14.553149c -3.37  -3.54    -2.0000           9
iter: 156 13:12:50   -14.553130c -2.77  -3.57    -2.0000           8
iter: 157 13:12:57   -14.553161c -4.63  -3.36    -2.0000           8
iter: 158 13:12:59   -14.553162c -5.04  -5.04c   -2.0000           1
iter: 159 13:13:07   -14.552904c -1.96  -3.00    -2.0000          10
iter: 160 13:13:17   -14.553161c -4.61  -3.60    -2.0000           9
iter: 161 13:13:18   -14.553163c -4.62  -4.72c   -2.0000           1
iter: 162 13:13:26   -14.551406c -1.52  -3.19    -2.0000          10
iter: 163 13:13:33   -14.553149c -3.44  -3.16    -2.0000           9
iter: 164 13:13:46   -14.553032c -2.32  -3.34    -2.0000          15
iter: 165 13:13:54   -14.553161c -4.96  -2.92    -2.0000           8
iter: 166 13:13:56   -14.553162c -5.09  -5.06c   -2.0000           1
iter: 167 13:14:07   -14.552422c -1.51  -2.57    -2.0000          12
iter: 168 13:14:15   -14.553160c -4.36  -3.37    -2.0000           9
iter: 169 13:14:19   -14.553158c -3.85  -3.61    -2.0000           6
iter: 170 13:14:21   -14.553166c -4.03  -4.30c   -2.0000           2
iter: 171 13:14:31   -14.548553c -0.28  -4.05c   -2.0000          10
iter: 172 13:14:37   -14.553074c -2.17  -3.28    -2.0000           9
iter: 173 13:14:44   -14.550456c -0.33  -3.20    -2.0000          11
iter: 174 13:14:53   -14.553142c -2.88  -3.21    -2.0000           9
iter: 175 13:15:01   -14.553114c -2.21  -3.52    -2.0000           8
iter: 176 13:15:08   -14.553161c -4.88  -3.29    -2.0000           8
iter: 177 13:15:09   -14.553161c -5.41  -5.28c   -2.0000           1
iter: 178 13:15:12   -14.553160c -3.38  -4.44c   -2.0000           2
iter: 179 13:15:14   -14.553155c -2.74  -4.34c   -2.0000           2
iter: 180 13:15:17   -14.553162c -4.66  -4.31c   -2.0000           2
iter: 181 13:15:19   -14.553162c -5.19  -4.97c   -2.0000           1
iter: 182 13:15:20   -14.553162c -6.18c -5.25c   -2.0000           1

Occupied states converged after 973 e/g evaluations
Unoccupied states are not converged.

Converged after 182 iterations.

Dipole moment: (0.000039, -0.000008, 0.034376) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.512038)
   1 C  ( 0.000000,  0.000000, -0.019584)
   2 H  ( 0.000000,  0.000000, -0.065920)
   3 H  ( 0.000000,  0.000000, -0.065920)

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

Kinetic:        +14.709811
Potential:      -17.485763
External:        +0.000000
XC:             -12.148616
Entropy (-ST):   +0.000000
Local:           +0.371405
SIC:             +0.000000
--------------------------
Free energy:    -14.553162
Extrapolated:   -14.553162

Spin contamination: 0.027081 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.47410    1.00000    -33.38988    1.00000
    1    -20.53399    1.00000    -21.09231    1.00000
    2    -17.03614    1.00000    -18.15820    1.00000
    3    -16.52678    1.00000    -17.06727    1.00000
    4    -15.39618    1.00000    -15.82561    1.00000
    5    -11.05840    0.00000    -13.19196    1.00000
    6     -7.28975    0.00000     -7.52876    0.00000
    7     -1.49387    0.00000     -2.49294    0.00000
    8     -0.29694    0.00000     -1.53593    1.00000
    9     -0.23915    0.00000     -1.38267    0.00000
   10      0.44425    0.00000     -1.24814    0.00000
   11      0.60661    0.00000     -0.18062    0.00000
   12      0.63602    0.00000      0.15478    0.00000
   13      0.68339    0.00000      0.19282    0.00000
   14      0.98210    0.00000      0.20460    0.00000
   15      1.10254    0.00000      0.32076    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.028     0.028   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.488     0.001   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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.113     0.003   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.021     0.021   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 0.315     0.315   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1959.109     1.155   0.1% |
 Apply hamiltonian:                          0.053     0.053   0.0% |
 Density:                                    0.027     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.022     0.022   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1956.705    20.116   1.0% |
  Get Search Direction:                     87.986    87.986   4.5% |-|
  Inner loop:                             1842.120    49.132   2.5% ||
   Energy and gradients:                   192.802     8.885   0.5% |
    Unitary gradients:                      38.493    38.493   2.0% ||
    e/g grid calculations:                 145.424     7.255   0.4% |
     Apply hamiltonian:                    138.169   138.169   7.0% |--|
   Unitary matrix:                           0.990     0.990   0.1% |
   Update Kohn-Sham energy:               1599.195     0.103   0.0% |
    Density:                                94.570     0.049   0.0% |
     Atomic density matrices:               12.840    12.840   0.7% |
     Mix:                                   62.406    62.406   3.2% ||
     Multipole moments:                     11.897    11.897   0.6% |
     Pseudo density:                         7.379     7.335   0.4% |
      Symmetrize density:                    0.044     0.044   0.0% |
    Hamiltonian:                          1504.522     2.717   0.1% |
     Atomic:                                 0.466     0.458   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:          0.630     0.630   0.0% |
     Communicate:                           97.746    97.746   5.0% |-|
     Hartree integrate/restrict:            45.853    45.853   2.3% ||
     New Kinetic Energy:                    80.481    80.481   4.1% |-|
     Poisson:                              400.617     9.495   0.5% |
      Communicate from 1D:                  99.779    99.779   5.1% |-|
      Communicate from 2D:                  89.355    89.355   4.5% |-|
      Communicate to 1D:                    71.323    71.323   3.6% ||
      Communicate to 2D:                    94.988    94.988   4.8% |-|
      FFT 1D:                               13.977    13.977   0.7% |
      FFT 2D:                               21.701    21.701   1.1% |
     XC 3D grid:                           871.783   871.783  44.3% |-----------------|
     vbar:                                   4.229     4.229   0.2% |
  Orthonormalize:                            6.483     0.075   0.0% |
   calc_s_matrix:                            0.630     0.630   0.0% |
   inverse-cholesky:                         3.442     3.442   0.2% |
   projections:                              0.049     0.049   0.0% |
   rotate_psi_s:                             2.286     2.286   0.1% |
 Hamiltonian:                                0.587     0.002   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:                               0.038     0.038   0.0% |
  Hartree integrate/restrict:                0.021     0.021   0.0% |
  New Kinetic Energy:                        0.020     0.020   0.0% |
  Poisson:                                   0.139     0.003   0.0% |
   Communicate from 1D:                      0.027     0.027   0.0% |
   Communicate from 2D:                      0.029     0.029   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.040     0.040   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.364     0.364   0.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 Subspace diag:                              0.560     0.001   0.0% |
  calc_h_matrix:                             0.290     0.028   0.0% |
   Apply hamiltonian:                        0.262     0.262   0.0% |
  diagonalize:                               0.207     0.207   0.0% |
  rotate_psi:                                0.061     0.061   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.075     8.075   0.4% |
-------------------------------------------------------------------
Total:                                              1967.701 100.0%

Memory usage: 639.91 MiB
Date: Sat Sep 30 13:15:23 2023
