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

User:   aes38@compute-40
Date:   Sat Aug 19 17:14:01 2023
Arch:   x86_64
Pid:    732355
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/ninthext
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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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: -2105.216880  # 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*148 grid
  Fine grid: 264*288*296 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*296 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: 339.10 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 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: 6
Number of atomic orbitals: 80
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. ... 1. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: True,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  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: -2105.216880  # 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: 1278.51 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 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: 6
Number of atomic orbitals: 80
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  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 17:16:52   -22.429077  +0.15  -5.01c   -2.0000
iter:   2 17:22:15   -22.799893  -0.70  -5.11c   -2.0000
iter:   3 17:24:58   -22.834448  -1.08  -4.47c   -2.0000
iter:   4 17:27:33   -22.874499  -0.86  -4.50c   -2.0000
iter:   5 17:38:05   -22.836777  +0.71  -1.80    -2.0000
iter:   6 17:39:35   -27.089677  +0.12  -5.38c   -2.0000
iter:   7 17:40:21   -27.391585  +0.61  -5.69c   -2.0000
iter:   8 17:40:55   -27.323159  +1.45  -5.29c   -2.0000
iter:   9 17:41:29   -27.453645  +0.13  -4.61c   -2.0000
iter:  10 17:42:09   -27.466596  +0.08  -5.78c   -2.0000
iter:  11 17:42:43   -27.468521  +0.21  -4.78c   -2.0000
iter:  12 17:43:17   -27.471438c +0.17  -4.99c   -2.0000
iter:  13 17:43:51   -27.471551c +0.23  -5.82c   -2.0000
iter:  14 17:44:18   -27.478342  -0.67  -4.73c   -2.0000
iter:  15 17:44:46   -27.479489  -1.72  -5.10c   -2.0000
iter:  16 17:45:13   -27.479423c -1.17  -5.91c   -2.0000
iter:  17 17:45:40   -27.478997c -0.73  -5.44c   -2.0000
iter:  18 17:46:09   -27.479771c -2.16  -5.67c   -2.0000
iter:  19 17:46:31   -27.479799c -2.34  -4.24c   -2.0000
iter:  20 17:46:59   -27.479808c -2.25  -5.35c   -2.0000
iter:  21 17:47:28   -27.479645c -1.36  -5.39c   -2.0000
iter:  22 17:47:49   -27.479834c -3.05  -4.26c   -2.0000
iter:  23 17:48:12   -27.479838c -4.82  -4.98c   -2.0000
iter:  24 17:48:33   -27.479838c -3.48  -4.76c   -2.0000
iter:  25 17:48:55   -27.479837c -3.21  -4.65c   -2.0000
iter:  26 17:49:17   -27.479839c -3.58  -5.04c   -2.0000
iter:  27 17:49:40   -27.479840c -5.00  -5.31c   -2.0000
iter:  28 17:50:02   -27.479840c -5.61  -5.49c   -2.0000
iter:  29 17:50:25   -27.479840c -5.09  -5.39c   -2.0000
iter:  30 17:50:47   -27.479839c -3.98  -5.51c   -2.0000
iter:  31 17:51:09   -27.479840c -6.11  -5.78c   -2.0000
iter:  32 17:51:32   -27.479840c -7.57c -6.39c   -2.0000

Occupied states converged after 63 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:51:40   -6.044329     1.5e+00
iter:   2  17:51:49   -6.054049     4.7e+00
iter:   3  17:52:00   -6.040948     4.6e+00
iter:   4  17:52:10   -6.058132     1.6e+00
iter:   5  17:52:20   -6.070054     9.2e-01
iter:   6  17:52:30   -6.069913     7.0e-01
iter:   7  17:52:40   -6.045480     9.2e+00
iter:   8  17:52:50   -6.063544     2.3e+00
iter:   9  17:53:00   -6.071435     7.3e-01
iter:  10  17:53:10   -6.072228     1.7e-01
iter:  11  17:53:20   -6.072240     1.8e-01
iter:  12  17:53:30   -6.068797     3.0e+00
iter:  13  17:53:40   -6.070326     6.4e-01
iter:  14  17:53:50   -6.071155     3.0e-01
iter:  15  17:53:59   -6.070390     1.0e+00
iter:  16  17:54:09   -6.070611     7.3e-01
iter:  17  17:54:19   -6.071010     3.7e-01
iter:  18  17:54:29   -6.071248     5.6e-02
iter:  19  17:54:39   -6.071176     7.5e-02
iter:  20  17:54:49   -6.070959     2.7e-01
iter:  21  17:54:59   -6.071051     2.4e-02
iter:  22  17:55:09   -6.071133     3.0e-02
iter:  23  17:55:19   -6.071217     2.9e-02
iter:  24  17:55:29   -6.071165     7.1e-02
iter:  25  17:55:39   -6.071211     1.8e-02
iter:  26  17:55:49   -6.071216     1.4e-02
iter:  27  17:55:59   -6.071184     1.5e-02
iter:  28  17:56:09   -6.071132     1.4e-02
iter:  29  17:56:18   -6.070926     9.6e-02
iter:  30  17:56:21   -6.070992     7.4e-03
iter:  31  17:56:24   -6.071022     2.9e-03
iter:  32  17:56:27   -6.070973     1.7e-02
iter:  33  17:56:30   -6.070900     2.3e-02
iter:  34  17:56:33   -6.070673     3.3e-02
iter:  35  17:56:36   -6.070752     9.5e-03
iter:  36  17:56:39   -6.070783     4.1e-03
iter:  37  17:56:42   -6.070727     7.5e-03
iter:  38  17:56:45   -6.070609     2.7e-02
iter:  39  17:56:47   -6.070268     7.6e-02
iter:  40  17:56:50   -6.070395     1.2e-02
iter:  41  17:56:53   -6.070441     4.4e-03
iter:  42  17:56:56   -6.070341     1.8e-02
iter:  43  17:56:59   -6.070069     1.0e-01
iter:  44  17:57:02   -6.069580     7.3e-02
iter:  45  17:57:05   -6.069050     5.3e-02
iter:  46  17:57:08   -6.067919     4.5e-02
iter:  47  17:57:11   -6.066347     8.3e-01
iter:  48  17:57:14   -6.064486     7.2e-01
iter:  49  17:57:17   -6.063060     4.0e-01
iter:  50  17:57:20   -6.062631     1.4e-01
iter:  51  17:57:23   -6.062864     2.2e+00
iter:  52  17:57:26   -6.061402     9.9e-01
iter:  53  17:57:29   -6.059883     2.2e-01
iter:  54  17:57:32   -6.061260     1.7e-01
iter:  55  17:57:35   -6.063358     3.6e-01
iter:  56  17:57:38   -6.060174     7.9e-01
iter:  57  17:57:41   -6.059263     4.9e-01
iter:  58  17:57:44   -6.058559     2.7e-01
iter:  59  17:57:47   -6.059467     4.8e-02
iter:  60  17:57:50   -6.059448     3.1e-01
iter:  61  17:57:53   -6.058475     1.0e+00
iter:  62  17:57:56   -6.059026     3.7e-01
iter:  63  17:57:59   -6.058723     8.0e-02
iter:  64  17:58:02   -6.058509     1.1e-01
iter:  65  17:58:05   -6.057292     6.6e-01
iter:  66  17:58:08   -6.055615     8.8e-01
iter:  67  17:58:11   -6.056948     8.2e-02
iter:  68  17:58:14   -6.057352     3.8e-02
iter:  69  17:58:17   -6.057545     9.0e-02
iter:  70  17:58:19   -6.056551     2.8e-01
iter:  71  17:58:22   -6.056217     1.5e-01
iter:  72  17:58:25   -6.056256     8.0e-02
iter:  73  17:58:28   -6.056028     2.6e-02
iter:  74  17:58:31   -6.055509     3.9e-02
iter:  75  17:58:34   -6.054104     1.9e+00
iter:  76  17:58:37   -6.054806     5.7e-02
iter:  77  17:58:40   -6.055140     8.9e-03
iter:  78  17:58:43   -6.055185     2.6e-02
iter:  79  17:58:46   -6.055110     1.6e-01
iter:  80  17:58:49   -6.054971     6.3e-02
iter:  81  17:58:52   -6.054579     3.4e-02
iter:  82  17:58:55   -6.053761     7.1e-02
iter:  83  17:58:58   -6.051021     1.2e+00
iter:  84  17:59:01   -6.050622     1.4e-01
iter:  85  17:59:03   -6.050836     1.8e-02
iter:  86  17:59:06   -6.050306     4.2e-02
iter:  87  17:59:09   -6.049659     2.7e-02
iter:  88  17:59:12   -6.046612     4.7e+00
iter:  89  17:59:15   -6.048996     5.8e-02
iter:  90  17:59:18   -6.049090     1.2e-02
iter:  91  17:59:21   -6.049118     2.7e-02
iter:  92  17:59:24   -6.048840     5.4e-02
iter:  93  17:59:27   -6.048270     5.3e-01
iter:  94  17:59:30   -6.048002     7.9e-02
iter:  95  17:59:33   -6.047729     3.8e-02
iter:  96  17:59:36   -6.047081     1.2e-01
iter:  97  17:59:39   -6.045761     4.5e-01
iter:  98  17:59:42   -6.044137     3.9e-01
iter:  99  17:59:45   -6.042769     2.7e-01
iter: 100  17:59:48   -6.042636     1.4e-01
iter: 101  17:59:51   -6.040407     2.0e-01
iter: 102  17:59:54   -6.038667     5.1e-01
iter: 103  17:59:57   -6.039419     2.0e-01
iter: 104  18:00:00   -6.039974     5.3e-02
iter: 105  18:00:03   -6.038986     1.1e-01
iter: 106  18:00:06   -6.037559     4.6e-01
iter: 107  18:00:09   -6.032869     3.3e+00
iter: 108  18:00:12   -6.035158     1.6e-01
iter: 109  18:00:15   -6.036503     3.6e-02
iter: 110  18:00:18   -6.036242     1.3e-02
iter: 111  18:00:21   -6.033023     3.6e-01
iter: 112  18:00:24   -6.029624     1.3e-01
iter: 113  18:00:27   -6.030304     4.2e-02
iter: 114  18:00:30   -6.030444     9.9e-02
iter: 115  18:00:33   -6.028717     2.8e-01
iter: 116  18:00:36   -6.025891     3.8e-01
iter: 117  18:00:38   -6.026649     5.9e-02
iter: 118  18:00:41   -6.027554     8.8e-03
iter: 119  18:00:44   -6.026736     7.1e-02
iter: 120  18:00:47   -6.024390     5.8e-01
iter: 121  18:00:50   -6.024989     7.9e-02
iter: 122  18:00:53   -6.025487     2.2e-02
iter: 123  18:00:56   -6.025210     5.4e-02
iter: 124  18:00:59   -6.023994     1.1e-01
iter: 125  18:01:02   -6.021202     8.7e-01
iter: 126  18:01:05   -6.022295     1.6e-01
iter: 127  18:01:08   -6.022832     7.0e-02
iter: 128  18:01:11   -6.022703     5.2e-02
iter: 129  18:01:13   -6.021591     9.1e-02
iter: 130  18:01:16   -6.019973     1.3e-01
iter: 131  18:01:18   -6.018592     6.9e-02
iter: 132  18:01:20   -6.018341     4.6e-02
iter: 133  18:01:21   -6.017612     9.3e-02
iter: 134  18:01:23   -6.015801     9.3e-01
iter: 135  18:01:25   -6.016319     1.3e-01
iter: 136  18:01:26   -6.016714     5.7e-02
iter: 137  18:01:28   -6.016513     9.2e-02
iter: 138  18:01:29   -6.016034     9.6e-02
iter: 139  18:01:31   -6.014166     6.8e-01
iter: 140  18:01:33   -6.015065     8.8e-02
iter: 141  18:01:34   -6.015308     5.4e-02
iter: 142  18:01:36   -6.015402     2.6e-02
iter: 143  18:01:37   -6.014965     5.4e-02
iter: 144  18:01:39   -6.012939     3.9e-01
iter: 145  18:01:41   -6.013036     1.2e-01
iter: 146  18:01:42   -6.012980     1.5e-01
iter: 147  18:01:44   -6.011953     2.1e-01
iter: 148  18:01:45   -6.009552     6.0e-01
iter: 149  18:01:47   -6.008383     2.1e-01
iter: 150  18:01:49   -6.008588     1.2e-01
iter: 151  18:01:50   -6.007514     1.9e-01
iter: 152  18:01:52   -6.005452     5.2e-01
iter: 153  18:01:53   -5.999884     7.4e-01
iter: 154  18:01:55   -6.000060     4.0e-01
iter: 155  18:01:57   -6.001510     2.1e-01
iter: 156  18:01:58   -6.000026     2.7e-01
iter: 157  18:02:00   -5.996843     1.3e+00
iter: 158  18:02:01   -5.996048     3.7e-01
iter: 159  18:02:03   -5.996425     1.7e-01
iter: 160  18:02:05   -5.995393     2.0e-01
iter: 161  18:02:06   -5.993183     6.0e-01
iter: 162  18:02:08   -5.989005     1.0e+00
iter: 163  18:02:09   -5.991399     2.9e-01
iter: 164  18:02:11   -5.992496     1.8e-01
iter: 165  18:02:13   -5.991696     2.9e-01
iter: 166  18:02:14   -5.989058     1.0e+00
iter: 167  18:02:16   -5.987475     4.6e-01
iter: 168  18:02:17   -5.987608     2.0e-01
iter: 169  18:02:19   -5.987209     1.1e-01
iter: 170  18:02:21   -5.986235     1.3e-01
iter: 171  18:02:22   -5.983671     1.2e+00
iter: 172  18:02:24   -5.983465     4.9e-01
iter: 173  18:02:25   -5.982603     1.9e-01
iter: 174  18:02:27   -5.980648     2.2e-01
iter: 175  18:02:29   -5.977228     2.8e+00
iter: 176  18:02:30   -5.976261     2.4e-01
iter: 177  18:02:32   -5.977375     9.5e-02
iter: 178  18:02:34   -5.977701     7.6e-02
iter: 179  18:02:35   -5.975903     1.2e+00
iter: 180  18:02:37   -5.976062     8.4e-02
iter: 181  18:02:38   -5.975765     1.5e-02
iter: 182  18:02:40   -5.974709     3.9e-02
iter: 183  18:02:42   -5.973182     1.9e-02
iter: 184  18:02:43   -5.969619     2.7e+00
iter: 185  18:02:45   -5.970450     1.8e-01
iter: 186  18:02:46   -5.970924     4.8e-02
iter: 187  18:02:48   -5.970634     1.5e-01
iter: 188  18:02:50   -5.970826     8.4e-02
iter: 189  18:02:51   -5.969937     2.4e+00
iter: 190  18:02:53   -5.970751     6.5e-02
iter: 191  18:02:54   -5.970876     2.8e-02
iter: 192  18:02:56   -5.971259     4.2e-02
iter: 193  18:02:58   -5.971281     7.3e-02
iter: 194  18:02:59   -5.971144     1.4e+00
iter: 195  18:03:01   -5.971700     1.4e-01
iter: 196  18:03:02   -5.971950     2.1e-02
iter: 197  18:03:04   -5.971900     7.2e-02
iter: 198  18:03:06   -5.971730     3.8e-01
iter: 199  18:03:07   -5.971787     1.0e-01
iter: 200  18:03:09   -5.971945     1.1e-02
iter: 201  18:03:10   -5.971900     2.1e-02
iter: 202  18:03:12   -5.971730     4.4e-01
iter: 203  18:03:14   -5.971716     7.6e-02
iter: 204  18:03:15   -5.971797     1.4e-02
iter: 205  18:03:17   -5.971798     2.2e-02
iter: 206  18:03:18   -5.971742     6.2e-02
iter: 207  18:03:20   -5.971649     4.4e-02
iter: 208  18:03:22   -5.971687     1.2e-02
iter: 209  18:03:23   -5.971705     8.1e-03
iter: 210  18:03:25   -5.971700     5.1e-02
iter: 211  18:03:26   -5.971705     1.5e-02
iter: 212  18:03:28   -5.971726     3.6e-03
iter: 213  18:03:30   -5.971735     3.4e-03
iter: 214  18:03:31   -5.971703     1.2e-01
iter: 215  18:03:33   -5.971736     1.4e-02
iter: 216  18:03:34   -5.971735     3.6e-03
iter: 217  18:03:36   -5.971720     1.1e-02
iter: 218  18:03:38   -5.971694     2.2e-02
iter: 219  18:03:39   -5.971584     9.2e-02
iter: 220  18:03:41   -5.971569     1.2e-02
iter: 221  18:03:42   -5.971571     1.0e-02
iter: 222  18:03:44   -5.971524     9.9e-03
iter: 223  18:03:46   -5.971364     2.5e-01
iter: 224  18:03:47   -5.971480     1.6e-02
iter: 225  18:03:49   -5.971493     1.6e-03
iter: 226  18:03:50   -5.971470     7.1e-03
iter: 227  18:03:52   -5.971445     1.0e-02
iter: 228  18:03:54   -5.971330     4.7e-02
iter: 229  18:03:55   -5.971378     1.7e-03
iter: 230  18:03:57   -5.971384     9.9e-04
iter: 231  18:03:58   -5.971370     1.2e-03
iter: 232  18:04:00   -5.971345     9.9e-03
iter: 233  18:04:02   -5.971328     1.6e-03
iter: 234  18:04:03   -5.971313     1.1e-03
iter: 235  18:04:05   -5.971298     1.3e-03
iter: 236  18:04:06   -5.971261     2.3e-02
iter: 237  18:04:08   -5.971273     1.4e-03
iter: 238  18:04:10   -5.971276     2.9e-04

Unoccupied orbitals converged after 238 iterations

Converged after 32 iterations.

Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.313214)
   1 C  ( 0.000000,  0.000000, -0.313214)
   2 H  ( 0.000000,  0.000000,  0.007816)
   3 H  ( 0.000000,  0.000000,  0.007816)
   4 H  ( 0.000000,  0.000000,  0.007816)
   5 H  ( 0.000000,  0.000000,  0.007816)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +40.708227
Potential:      -38.858122
External:        +0.000000
XC:             -29.418890
Entropy (-ST):   +0.000000
Local:           +0.088946
SIC:             +0.000000
--------------------------
Free energy:    -27.479840
Extrapolated:   -27.479840

Spin contamination: 0.068433 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.79432    1.00000    -19.95959    1.00000
    1    -13.84472    1.00000    -14.67671    1.00000
    2    -11.63864    1.00000    -11.96628    1.00000
    3    -10.27220    1.00000    -10.70320    1.00000
    4     -8.55388    1.00000     -8.78374    1.00000
    5     -5.63872    0.00000     -8.41297    1.00000
    6     -0.22777    0.00000     -2.43235    1.00000
    7      0.02552    0.00000     -0.54397    0.00000
    8      0.15967    0.00000     -0.08171    0.00000
    9      0.18336    0.00000      0.02607    0.00000
   10      0.43052    0.00000      0.10568    0.00000
   11      0.58731    0.00000      0.49292    0.00000
   12      0.63692    0.00000      0.57329    0.00000
   13      0.72083    0.00000      0.57395    0.00000
   14      0.74945    0.00000      0.62710    0.00000
   15      0.77314    0.00000      0.67990    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.075     0.075   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.096     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:                                0.032     0.032   0.0% |
 Hartree integrate/restrict:                 0.048     0.048   0.0% |
 Poisson:                                    0.224     0.013   0.0% |
  Communicate from 1D:                       0.037     0.037   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.038     0.038   0.0% |
  Communicate to 2D:                         0.040     0.040   0.0% |
  FFT 1D:                                    0.027     0.027   0.0% |
  FFT 2D:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 0.782     0.782   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3001.218     3.064   0.1% |
 Apply hamiltonian:                          0.196     0.196   0.0% |
 Direct Minimisation step:                2994.415   108.795   3.6% ||
  Get Search Direction:                    969.003   969.003  32.2% |------------|
  Gradient unoccupied orbitals:            156.717    59.461   2.0% ||
   Apply hamiltonian:                       64.913    64.913   2.2% ||
   Orthonormalize:                          32.343     0.086   0.0% |
    calc_s_matrix:                           6.448     6.448   0.2% |
    inverse-cholesky:                        4.533     4.533   0.2% |
    projections:                             0.043     0.043   0.0% |
    rotate_psi_s:                           21.234    21.234   0.7% |
  Inner loop:                             1751.845    62.892   2.1% ||
   Energy and gradients:                   452.398     8.555   0.3% |
    Unitary gradients:                      56.338    56.338   1.9% ||
    e/g grid calculations:                 387.505     9.933   0.3% |
     Apply hamiltonian:                    377.572   377.572  12.5% |----|
   Unitary matrix:                           0.258     0.258   0.0% |
   Update Kohn-Sham energy:               1236.296     0.028   0.0% |
    Density:                                98.302     0.010   0.0% |
     Atomic density matrices:               20.782    20.782   0.7% |
     Mix:                                   64.219    64.219   2.1% ||
     Multipole moments:                      3.607     3.607   0.1% |
     Pseudo density:                         9.684     9.662   0.3% |
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                          1137.965     1.049   0.0% |
     Atomic:                                 0.135     0.134   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.119     0.119   0.0% |
     Communicate:                           39.052    39.052   1.3% ||
     Hartree integrate/restrict:            36.584    36.584   1.2% |
     New Kinetic Energy:                   149.252   149.252   5.0% |-|
     Poisson:                              185.250     9.331   0.3% |
      Communicate from 1D:                  32.826    32.826   1.1% |
      Communicate from 2D:                  34.966    34.966   1.2% |
      Communicate to 1D:                    27.393    27.393   0.9% |
      Communicate to 2D:                    40.302    40.302   1.3% ||
      FFT 1D:                               16.525    16.525   0.5% |
      FFT 2D:                               23.906    23.906   0.8% |
     XC 3D grid:                           723.801   723.801  24.0% |---------|
     vbar:                                   2.723     2.723   0.1% |
  Orthonormalize:                            8.056     0.026   0.0% |
   calc_s_matrix:                            1.163     1.163   0.0% |
   inverse-cholesky:                         3.535     3.535   0.1% |
   projections:                              0.019     0.019   0.0% |
   rotate_psi_s:                             3.314     3.314   0.1% |
 Inner loop:                                 1.882     0.377   0.0% |
  Energy and gradients:                      0.276     0.024   0.0% |
   Unitary gradients:                        0.037     0.037   0.0% |
   e/g grid calculations:                    0.215     0.021   0.0% |
    Apply hamiltonian:                       0.194     0.194   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.228     0.000   0.0% |
   Density:                                  0.074     0.000   0.0% |
    Atomic density matrices:                 0.006     0.006   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.017     0.017   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.154     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:                             0.032     0.032   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.077     0.077   0.0% |
    Poisson:                                 0.210     0.011   0.0% |
     Communicate from 1D:                    0.033     0.033   0.0% |
     Communicate from 2D:                    0.029     0.029   0.0% |
     Communicate to 1D:                      0.033     0.033   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.040     0.040   0.0% |
    XC 3D grid:                              0.782     0.782   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.106     0.000   0.0% |
  Orthonormalize:                            0.106     0.000   0.0% |
   calc_s_matrix:                            0.017     0.017   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.082     0.082   0.0% |
 Subspace diag:                              1.556     0.000   0.0% |
  calc_h_matrix:                             1.399     0.088   0.0% |
   Apply hamiltonian:                        1.311     1.311   0.0% |
  diagonalize:                               0.040     0.040   0.0% |
  rotate_psi:                                0.116     0.116   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.342    11.342   0.4% |
-------------------------------------------------------------------
Total:                                              3013.732 100.0%

Memory usage: 3.05 GiB
Date: Sat Aug 19 18:04:15 2023
