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

User:   aes38@compute-36
Date:   Sun Oct 22 16:44:01 2023
Arch:   x86_64
Pid:    930255
CWD:    /users/home/aes38/Rydberg/new/sizetests/cells/secondext
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:
  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: 148*160*164 grid
  Fine grid: 296*320*328 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 296*320*328 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: 193.64 MiB
  Calculator: 43.04 MiB
    Density: 15.62 MiB
      Arrays: 15.54 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.56 MiB
      Arrays: 11.55 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.86 MiB
      Arrays psit_nG: 13.71 MiB
      Eigensolver: 2.14 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: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

Input parameters:
  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:
  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: 281.16 MiB
  Calculator: 43.04 MiB
    Density: 15.62 MiB
      Arrays: 15.54 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.56 MiB
      Arrays: 11.55 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.86 MiB
      Arrays psit_nG: 13.71 MiB
      Eigensolver: 2.14 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: 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
                .-----------------------------------------------------.  
               /|                                                     |  
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 *              |                                                     |  
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 |              |                   H                                 |  
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 |              |                  H                                  |  
 |              |                  CH                                 |  
 |              |                                                     |  
 |              |                  H                                  |  
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 |              .-----------------------------------------------------.  
 |             /                                                     /   
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 |/                                                     /                
 *-----------------------------------------------------*                 

Positions:
   0 C     11.000000   11.923542   12.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     11.000000   11.923542   11.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     11.000000   12.847084   13.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     11.000000   11.000000   13.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     11.000000   12.847084   11.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     11.000000   11.000000   11.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    22.000000    0.000000    0.000000   148     0.1486
  2. axis:    no     0.000000   23.847084    0.000000   160     0.1490
  3. axis:    no     0.000000    0.000000   24.456465   164     0.1491

  Lengths:  22.000000  23.847084  24.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1489

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:44:17   -24.531754  +0.14  -4.89c   -2.0000           6
iter:   2 16:44:23   -24.870024  -0.64  -3.84    -2.0000           6
iter:   3 16:44:27   -24.897689  -0.91  -4.79c   -2.0000           5
iter:   4 16:44:33   -24.919893  -0.79  -4.43c   -2.0000           6
iter:   5 16:44:37   -24.895470  +0.65  -4.42c   -2.0000           5
iter:   6 16:44:42   -24.878680  +1.22  -4.65c   -2.0000           6
iter:   7 16:44:46   -24.948493  +0.17  -4.33c   -2.0000           4
iter:   8 16:44:49   -24.956031  -0.66  -4.81c   -2.0000           4
iter:   9 16:44:54   -24.958020  -0.88  -4.13c   -2.0000           5
iter:  10 16:44:57   -24.957608c -0.45  -4.25c   -2.0000           3
iter:  11 16:45:00   -24.957261c -0.28  -3.90    -2.0000           3
iter:  12 16:45:03   -24.958480c -0.44  -4.01c   -2.0000           3
iter:  13 16:45:06   -24.959618c -0.71  -4.29c   -2.0000           3
iter:  14 16:45:10   -24.960605c -1.35  -5.16c   -2.0000           4
iter:  15 16:45:13   -24.960761c -1.36  -4.72c   -2.0000           4
iter:  16 16:45:17   -24.960884c -1.52  -4.71c   -2.0000           4
iter:  17 16:45:20   -24.960841c -1.32  -4.73c   -2.0000           3
iter:  18 16:45:23   -24.961063c -2.56  -4.38c   -2.0000           4
iter:  19 16:45:27   -24.961093c -2.36  -5.04c   -2.0000           3
iter:  20 16:45:31   -24.960858c -1.19  -4.69c   -2.0000           3
iter:  21 16:45:35   -24.961125c -2.41  -4.77c   -2.0000           3
iter:  22 16:45:36   -24.961144c -2.44  -3.80    -2.0000           1
iter:  23 16:45:40   -24.961107c -1.79  -3.71    -2.0000           4
iter:  24 16:45:41   -24.961100c -1.68  -3.68    -2.0000           1
iter:  25 16:45:43   -24.961186c -2.81  -4.47c   -2.0000           1
iter:  26 16:45:45   -24.961193c -2.91  -4.76c   -2.0000           2
iter:  27 16:45:46   -24.961197c -3.07  -4.23c   -2.0000           1
iter:  28 16:45:48   -24.961114c -1.67  -5.36c   -2.0000           2
iter:  29 16:45:50   -24.961204c -3.80  -4.45c   -2.0000           1
iter:  30 16:45:51   -24.961205c -4.88  -5.07c   -2.0000           1
iter:  31 16:45:52   -24.961205c -3.61  -4.54c   -2.0000           1
iter:  32 16:45:54   -24.961200c -2.83  -4.48c   -2.0000           1
iter:  33 16:45:55   -24.961206c -4.02  -5.19c   -2.0000           1
iter:  34 16:45:57   -24.961206c -4.63  -4.94c   -2.0000           1
iter:  35 16:45:58   -24.961206c -4.33  -4.93c   -2.0000           1
iter:  36 16:46:00   -24.961205c -3.43  -4.67c   -2.0000           1
iter:  37 16:46:01   -24.961206c -5.13  -5.19c   -2.0000           1
iter:  38 16:46:03   -24.961206c -6.13  -5.53c   -2.0000           1
iter:  39 16:46:04   -24.961206c -5.48  -5.61c   -2.0000           1
iter:  40 16:46:05   -24.961206c -4.42  -5.19c   -2.0000           1
iter:  41 16:46:07   -24.961206c -5.77  -5.59c   -2.0000           1
iter:  42 16:46:08   -24.961206c -6.39  -5.68c   -2.0000           1
iter:  43 16:46:09   -24.961206c -6.21  -5.56c   -2.0000           1
iter:  44 16:46:11   -24.961206c -4.39  -5.48c   -2.0000           1
iter:  45 16:46:12   -24.961206c -5.99  -5.82c   -2.0000           1
iter:  46 16:46:13   -24.961206c -7.03  -6.45c   -2.0000           1
iter:  47 16:46:15   -24.961206c -6.40  -6.01c   -2.0000           1
iter:  48 16:46:16   -24.961206c -6.15  -6.13c   -2.0000           1
iter:  49 16:46:18   -24.961206c -5.19  -5.53c   -2.0000           1
iter:  50 16:46:19   -24.961206c -6.55  -5.87c   -2.0000           1
iter:  51 16:46:20   -24.961206c -5.35  -5.55c   -2.0000           1
iter:  52 16:46:23   -24.961206c -4.19  -4.33c   -2.0000           3
iter:  53 16:46:25   -24.961206c -4.71  -5.06c   -2.0000           1
iter:  54 16:46:28   -24.961206c -3.99  -5.05c   -2.0000           4
iter:  55 16:46:32   -24.961206c -4.70  -4.22c   -2.0000           3
iter:  56 16:46:33   -24.961205c -3.60  -5.06c   -2.0000           1
iter:  57 16:46:36   -24.961206c -4.60  -4.62c   -2.0000           3
iter:  58 16:46:39   -24.961205c -3.50  -4.50c   -2.0000           3
iter:  59 16:46:40   -24.961206c -5.36  -5.18c   -2.0000           1
iter:  60 16:46:43   -24.961206c -5.47  -4.62c   -2.0000           3
iter:  61 16:46:44   -24.961206c -6.82  -5.92c   -2.0000           1
iter:  62 16:46:46   -24.961206c -4.85  -5.34c   -2.0000           1
iter:  63 16:46:49   -24.961205c -3.63  -4.27c   -2.0000           3
iter:  64 16:46:52   -24.961206c -4.77  -4.46c   -2.0000           3
iter:  65 16:46:53   -24.961206c -5.21  -5.00c   -2.0000           1
iter:  66 16:46:56   -24.961174c -2.14  -4.69c   -2.0000           4
iter:  67 16:47:00   -24.961206c -4.38  -4.67c   -2.0000           4
iter:  68 16:47:03   -24.961206c -6.20  -4.41c   -2.0000           3
iter:  69 16:47:04   -24.961206c -6.28  -5.14c   -2.0000           1
iter:  70 16:47:07   -24.961206c -4.57  -4.47c   -2.0000           3
iter:  71 16:47:11   -24.961204c -3.80  -4.68c   -2.0000           4
iter:  72 16:47:14   -24.961206c -3.99  -4.77c   -2.0000           4
iter:  73 16:47:17   -24.961190c -2.41  -5.00c   -2.0000           3
iter:  74 16:47:20   -24.961206c -7.51c -4.63c   -2.0000           3

Occupied states converged after 190 e/g evaluations
Unoccupied states are not converged.

Converged after 74 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, -0.187364)
   1 C  ( 0.000000,  0.000000, -0.187364)
   2 H  ( 0.000000,  0.000000,  0.004151)
   3 H  ( 0.000000,  0.000000,  0.004151)
   4 H  ( 0.000000,  0.000000,  0.004151)
   5 H  ( 0.000000,  0.000000,  0.004151)

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

Kinetic:        +33.894985
Potential:      -34.974368
External:        +0.000000
XC:             -23.967026
Entropy (-ST):   +0.000000
Local:           +0.085203
SIC:             +0.000000
--------------------------
Free energy:    -24.961206
Extrapolated:   -24.961206

Spin contamination: 0.026176 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47390    1.00000    -23.37143    1.00000
    1    -17.14323    1.00000    -17.69089    1.00000
    2    -14.66404    1.00000    -14.93889    1.00000
    3    -13.58548    1.00000    -13.94851    1.00000
    4    -11.42139    1.00000    -11.62000    1.00000
    5     -9.53787    0.00000    -11.55569    1.00000
    6     -3.39486    0.00000     -4.84527    0.00000
    7     -0.88769    0.00000     -1.97028    1.00000
    8     -0.26897    0.00000     -1.21640    0.00000
    9     -0.17017    0.00000     -1.02291    0.00000
   10      0.24538    0.00000     -0.46969    0.00000
   11      0.36814    0.00000      0.02608    0.00000
   12      0.54283    0.00000      0.18172    0.00000
   13      0.54457    0.00000      0.19136    0.00000
   14      0.55613    0.00000      0.30501    0.00000
   15      0.64550    0.00000      0.32255    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.041     0.041   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.661     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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.024     0.024   0.0% |
 Poisson:                                    0.150     0.006   0.0% |
  Communicate from 1D:                       0.030     0.030   0.0% |
  Communicate from 2D:                       0.027     0.027   0.0% |
  Communicate to 1D:                         0.030     0.030   0.0% |
  Communicate to 2D:                         0.028     0.028   0.0% |
  FFT 1D:                                    0.011     0.011   0.0% |
  FFT 2D:                                    0.019     0.019   0.0% |
 XC 3D grid:                                 0.442     0.442   0.2% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 195.523     0.366   0.2% |
 Apply hamiltonian:                          0.049     0.049   0.0% |
 Density:                                    0.034     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.028     0.028   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 194.428     7.542   3.7% ||
  Get Search Direction:                     31.070    31.070  15.3% |-----|
  Inner loop:                              153.799     8.862   4.4% |-|
   Energy and gradients:                    13.950     1.129   0.6% |
    Unitary gradients:                       2.095     2.095   1.0% |
    e/g grid calculations:                  10.725     1.012   0.5% |
     Apply hamiltonian:                      9.713     9.713   4.8% |-|
   Unitary matrix:                           0.115     0.115   0.1% |
   Update Kohn-Sham energy:                130.873     0.010   0.0% |
    Density:                                 7.219     0.005   0.0% |
     Atomic density matrices:                0.646     0.646   0.3% |
     Mix:                                    5.432     5.432   2.7% ||
     Multipole moments:                      0.116     0.116   0.1% |
     Pseudo density:                         1.020     1.016   0.5% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           123.644     0.284   0.1% |
     Atomic:                                 0.045     0.044   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.070     0.070   0.0% |
     Communicate:                            7.152     7.152   3.5% ||
     Hartree integrate/restrict:             4.483     4.483   2.2% ||
     New Kinetic Energy:                     3.599     3.599   1.8% ||
     Poisson:                               25.901     0.901   0.4% |
      Communicate from 1D:                   5.096     5.096   2.5% ||
      Communicate from 2D:                   4.979     4.979   2.5% ||
      Communicate to 1D:                     4.381     4.381   2.2% ||
      Communicate to 2D:                     5.160     5.160   2.5% ||
      FFT 1D:                                2.074     2.074   1.0% |
      FFT 2D:                                3.310     3.310   1.6% ||
     XC 3D grid:                            81.525    81.525  40.2% |---------------|
     vbar:                                   0.586     0.586   0.3% |
  Orthonormalize:                            2.016     0.031   0.0% |
   calc_s_matrix:                            0.327     0.327   0.2% |
   inverse-cholesky:                         0.249     0.249   0.1% |
   projections:                              0.021     0.021   0.0% |
   rotate_psi_s:                             1.389     1.389   0.7% |
 Hamiltonian:                                0.617     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.023     0.023   0.0% |
  New Kinetic Energy:                        0.016     0.016   0.0% |
  Poisson:                                   0.125     0.005   0.0% |
   Communicate from 1D:                      0.024     0.024   0.0% |
   Communicate from 2D:                      0.022     0.022   0.0% |
   Communicate to 1D:                        0.021     0.021   0.0% |
   Communicate to 2D:                        0.025     0.025   0.0% |
   FFT 1D:                                   0.011     0.011   0.0% |
   FFT 2D:                                   0.017     0.017   0.0% |
  XC 3D grid:                                0.410     0.410   0.2% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.028     0.000   0.0% |
  Orthonormalize:                            0.028     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.018     0.018   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.780     6.780   3.3% ||
-------------------------------------------------------------------
Total:                                               203.006 100.0%

Memory usage: 670.70 MiB
Date: Sun Oct 22 16:47:24 2023
