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

User:   aes38@compute-33
Date:   Sat Aug 19 17:10:58 2023
Arch:   x86_64
Pid:    550676
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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: 338.02 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. ... 0. 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: 1250.99 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 17:11:53   -23.219503  +0.16  -4.52c   -2.0000
iter:   2 17:12:15   -23.615855  -0.64  -5.16c   -2.0000
iter:   3 17:12:39   -23.675330  -0.85  -4.59c   -2.0000
iter:   4 17:13:18   -23.773654  -0.37  -4.69c   -2.0000
iter:   5 17:14:19   -23.732761  +0.84  -4.63c   -2.0000
iter:   6 17:15:19   -23.922560  +0.77  -4.78c   -2.0000
iter:   7 17:16:21   -23.824547  +1.63  -4.66c   -2.0000
iter:   8 17:17:14   -23.983808  +0.95  -4.60c   -2.0000
iter:   9 17:18:08   -24.020663  +0.12  -4.23c   -2.0000
iter:  10 17:18:53   -24.028413  -0.48  -4.79c   -2.0000
iter:  11 17:19:46   -24.023846  +0.31  -4.67c   -2.0000
iter:  12 17:20:39   -24.020655  +0.50  -4.81c   -2.0000
iter:  13 17:21:39   -24.034388  -0.69  -4.94c   -2.0000
iter:  14 17:22:32   -24.034214  -0.35  -5.12c   -2.0000
iter:  15 17:23:16   -24.032347c +0.03  -4.60c   -2.0000
iter:  16 17:24:33   -24.019632  +0.60  -5.18c   -2.0000
iter:  17 17:25:20   -24.037085  -1.19  -4.89c   -2.0000
iter:  18 17:26:07   -24.037540  -2.26  -4.52c   -2.0000
iter:  19 17:27:01   -24.037623c -1.38  -4.75c   -2.0000
iter:  20 17:28:09   -24.036513c -0.51  -4.99c   -2.0000
iter:  21 17:28:39   -24.037818c -2.00  -3.94    -2.0000
iter:  22 17:29:10   -24.037870c -3.45  -4.17c   -2.0000
iter:  23 17:29:55   -24.037863c -2.42  -4.81c   -2.0000
iter:  24 17:30:40   -24.037850c -2.10  -4.63c   -2.0000
iter:  25 17:31:33   -24.037776c -1.57  -4.61c   -2.0000
iter:  26 17:32:03   -24.037888c -3.53  -4.34c   -2.0000
iter:  27 17:32:32   -24.037890c -3.79  -4.79c   -2.0000
iter:  28 17:33:02   -24.037890c -3.09  -4.20c   -2.0000
iter:  29 17:33:31   -24.037864c -2.16  -4.20c   -2.0000
iter:  30 17:34:02   -24.037893c -3.61  -4.74c   -2.0000
iter:  31 17:34:32   -24.037894c -5.09  -4.98c   -2.0000
iter:  32 17:35:02   -24.037894c -4.05  -4.62c   -2.0000
iter:  33 17:35:31   -24.037894c -3.73  -4.74c   -2.0000
iter:  34 17:36:02   -24.037894c -3.77  -4.64c   -2.0000
iter:  35 17:36:32   -24.037895c -5.55  -5.33c   -2.0000
iter:  36 17:37:03   -24.037895c -4.88  -5.43c   -2.0000
iter:  37 17:37:34   -24.037895c -4.94  -5.26c   -2.0000
iter:  38 17:38:18   -24.037894c -3.91  -4.84c   -2.0000
iter:  39 17:38:48   -24.037895c -5.01  -5.46c   -2.0000
iter:  40 17:39:18   -24.037895c -6.04  -5.69c   -2.0000
iter:  41 17:39:48   -24.037895c -5.92  -5.60c   -2.0000
iter:  42 17:40:16   -24.037895c -4.61  -5.34c   -2.0000
iter:  43 17:40:46   -24.037895c -5.42  -5.65c   -2.0000
iter:  44 17:41:17   -24.037895c -5.79  -5.56c   -2.0000
iter:  45 17:41:47   -24.037895c -5.40  -5.44c   -2.0000
iter:  46 17:42:55   -24.037895c -4.36  -4.38c   -2.0000
iter:  47 17:43:25   -24.037895c -4.59  -5.41c   -2.0000
iter:  48 17:44:49   -24.037893c -3.49  -3.55    -2.0000
iter:  49 17:45:21   -24.037894c -4.06  -4.86c   -2.0000
iter:  50 17:45:51   -24.037895c -4.60  -4.90c   -2.0000
iter:  51 17:46:52   -24.037893c -3.56  -4.62c   -2.0000
iter:  52 17:47:22   -24.037895c -4.63  -4.96c   -2.0000
iter:  53 17:49:01   -24.037892c -3.62  -4.80c   -2.0000
iter:  54 17:50:24   -24.037893c -3.33  -4.18c   -2.0000
iter:  55 17:50:54   -24.037878c -2.39  -4.46c   -2.0000
iter:  56 17:51:26   -24.037895c -4.78  -4.75c   -2.0000
iter:  57 17:51:57   -24.037895c -5.99  -5.35c   -2.0000
iter:  58 17:53:19   -24.037895c -5.17  -3.77    -2.0000
iter:  59 17:53:50   -24.037895c -5.55  -5.22c   -2.0000
iter:  60 17:54:58   -24.037886c -2.74  -4.64c   -2.0000
iter:  61 17:56:21   -24.037894c -3.96  -4.42c   -2.0000
iter:  62 17:56:52   -24.037894c -4.12  -5.25c   -2.0000
iter:  63 17:57:23   -24.037894c -4.23  -5.61c   -2.0000
iter:  64 17:57:54   -24.037895c -4.55  -4.91c   -2.0000
iter:  65 17:58:25   -24.037892c -3.12  -4.91c   -2.0000
iter:  66 17:58:56   -24.037895c -4.50  -5.28c   -2.0000
iter:  67 17:59:28   -24.037895c -5.82  -5.85c   -2.0000
iter:  68 17:59:58   -24.037895c -4.77  -5.51c   -2.0000
iter:  69 18:00:59   -24.037895c -4.55  -4.35c   -2.0000
iter:  70 18:02:50   -24.037853c -2.13  -4.68c   -2.0000
iter:  71 18:04:35   -24.037892c -3.18  -4.32c   -2.0000
iter:  72 18:05:36   -24.037861c -2.08  -4.45c   -2.0000
iter:  73 18:06:58   -24.037895c -5.49  -4.77c   -2.0000
iter:  74 18:07:28   -24.037895c -6.86  -6.01c   -2.0000
iter:  75 18:07:57   -24.037895c -4.32  -5.02c   -2.0000
iter:  76 18:08:28   -24.037895c -3.75  -5.07c   -2.0000
iter:  77 18:08:59   -24.037895c -6.45  -5.35c   -2.0000
iter:  78 18:09:27   -24.037895c -5.70  -5.80c   -2.0000
iter:  79 18:09:57   -24.037895c -4.76  -5.29c   -2.0000
iter:  80 18:10:27   -24.037895c -3.77  -5.15c   -2.0000
iter:  81 18:10:53   -24.037895c -4.94  -5.68c   -2.0000
iter:  82 18:11:17   -24.037895c -5.63  -5.52c   -2.0000
iter:  83 18:12:03   -24.037895c -4.79  -4.18c   -2.0000
iter:  84 18:12:38   -24.037895c -4.38  -4.53c   -2.0000
iter:  85 18:13:00   -24.037895c -4.85  -5.50c   -2.0000
iter:  86 18:13:23   -24.037896c -4.59  -4.77c   -2.0000
iter:  87 18:13:46   -24.037894c -3.42  -4.97c   -2.0000
iter:  88 18:14:08   -24.037895c -3.89  -5.23c   -2.0000
iter:  89 18:15:12   -24.037896c -4.46  -4.60c   -2.0000
iter:  90 18:15:34   -24.037895c -3.69  -5.26c   -2.0000
iter:  91 18:16:32   -24.037894c -3.38  -4.47c   -2.0000
iter:  92 18:17:19   -24.037896c -4.07  -4.13c   -2.0000
iter:  93 18:19:06   -24.037332c -0.83  -4.66c   -2.0000
iter:  94 18:21:12   -24.037544c -1.06  -4.46c   -2.0000
iter:  95 18:22:49   -24.037415c -0.93  -3.85    -2.0000
iter:  96 18:36:00   -23.995619  +1.14  -1.96    -2.0000
iter:  97 18:38:32   -24.012372  -0.57  -4.88c   -2.0000
iter:  98 18:41:20   -23.907745  +1.23  -4.16c   -2.0000
iter:  99 18:54:23   -23.934401  +1.37  -2.32    -2.0000
iter: 100 19:06:46   -22.080559  +2.70  -1.99    -2.0000
iter: 101 19:17:14   -23.907687  +0.78  -2.15    -2.0000
iter: 102 19:18:33   -27.249588  +0.29  -4.93c   -2.0000
iter: 103 19:19:13   -26.944790  +2.09  -5.16c   -2.0000
iter: 104 19:19:54   -26.808091  +2.20  -5.15c   -2.0000
iter: 105 19:20:29   -27.437805  +0.53  -4.79c   -2.0000
iter: 106 19:21:03   -27.456740  -0.87  -5.06c   -2.0000
iter: 107 19:21:37   -27.457786  +0.54  -4.63c   -2.0000
iter: 108 19:22:11   -27.467806  +0.40  -5.05c   -2.0000
iter: 109 19:22:46   -27.332040  +1.55  -4.67c   -2.0000
iter: 110 19:23:21   -27.478406  -0.78  -4.84c   -2.0000
iter: 111 19:23:48   -27.479243  -1.80  -4.92c   -2.0000
iter: 112 19:24:23   -27.479597c -1.51  -5.58c   -2.0000
iter: 113 19:24:52   -27.477799c -0.30  -4.70c   -2.0000
iter: 114 19:25:15   -27.479750c -1.87  -4.54c   -2.0000
iter: 115 19:25:43   -27.479811c -2.89  -5.26c   -2.0000
iter: 116 19:26:12   -27.479814c -2.46  -5.19c   -2.0000
iter: 117 19:26:34   -27.479774c -1.81  -4.14c   -2.0000
iter: 118 19:26:57   -27.479783c -1.87  -4.21c   -2.0000
iter: 119 19:27:19   -27.479838c -3.80  -4.64c   -2.0000
iter: 120 19:27:42   -27.479839c -4.64  -5.23c   -2.0000
iter: 121 19:28:05   -27.479838c -3.49  -4.77c   -2.0000
iter: 122 19:28:27   -27.479833c -2.74  -5.02c   -2.0000
iter: 123 19:28:50   -27.479840c -4.32  -5.52c   -2.0000
iter: 124 19:29:13   -27.479840c -5.56  -5.86c   -2.0000
iter: 125 19:29:36   -27.479840c -4.96  -5.52c   -2.0000
iter: 126 19:29:58   -27.479840c -4.78  -5.59c   -2.0000
iter: 127 19:30:20   -27.479840c -5.05  -6.09c   -2.0000
iter: 128 19:30:43   -27.479840c -6.51  -6.18c   -2.0000
iter: 129 19:31:06   -27.479840c -7.17  -6.26c   -2.0000
iter: 130 19:31:28   -27.479840c -6.88  -6.24c   -2.0000
iter: 131 19:31:51   -27.479840c -6.13  -6.52c   -2.0000
iter: 132 19:32:13   -27.479840c -7.65c -7.19c   -2.0000

Occupied states converged after 65 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:32:21   -6.103301     1.5e+00
iter:   2  19:32:31   -6.113130     1.2e+01
iter:   3  19:32:42   -6.067596     3.3e+01
iter:   4  19:32:52   -6.094868     5.3e+00
iter:   5  19:33:02   -6.124497     4.4e+00
iter:   6  19:33:12   -6.127649     5.8e-01
iter:   7  19:33:22   -6.126188     3.6e+00
iter:   8  19:33:32   -6.127137     1.6e+00
iter:   9  19:33:42   -6.129410     3.8e-01
iter:  10  19:33:52   -6.125114     4.0e+00
iter:  11  19:34:03   -6.127971     4.9e-01
iter:  12  19:34:13   -6.129511     1.9e-01
iter:  13  19:34:23   -6.129584     1.2e-01
iter:  14  19:34:33   -6.129642     1.7e-01
iter:  15  19:34:44   -6.129908     4.5e-01
iter:  16  19:34:54   -6.127315     7.9e+00
iter:  17  19:35:04   -6.130208     8.8e-02
iter:  18  19:35:14   -6.130338     1.0e-02
iter:  19  19:35:24   -6.130421     6.3e-02
iter:  20  19:35:35   -6.130456     2.4e-02
iter:  21  19:35:45   -6.130038     1.1e+00
iter:  22  19:35:55   -6.130488     1.2e-02
iter:  23  19:36:05   -6.130505     2.5e-03
iter:  24  19:36:15   -6.130512     1.4e-02
iter:  25  19:36:25   -6.130500     8.2e-03
iter:  26  19:36:35   -6.130255     5.2e-01
iter:  27  19:36:45   -6.130507     6.3e-03
iter:  28  19:36:56   -6.130518     1.5e-03
iter:  29  19:37:06   -6.130502     1.5e-02
iter:  30  19:37:16   -6.130492     9.9e-03
iter:  31  19:37:27   -6.130461     1.6e-02
iter:  32  19:37:36   -6.130480     2.8e-03
iter:  33  19:37:46   -6.130454     1.2e-02
iter:  34  19:37:56   -6.130415     3.4e-02
iter:  35  19:38:06   -6.130339     1.7e-02
iter:  36  19:38:16   -6.130364     9.7e-03
iter:  37  19:38:25   -6.130357     1.5e-02
iter:  38  19:38:35   -6.130316     5.1e-02
iter:  39  19:38:46   -6.130299     1.3e-02
iter:  40  19:38:55   -6.130287     1.5e-02
iter:  41  19:39:05   -6.130256     6.4e-02
iter:  42  19:39:16   -6.130287     1.2e-02
iter:  43  19:39:26   -6.130310     1.9e-02
iter:  44  19:39:36   -6.130229     6.1e-02
iter:  45  19:39:47   -6.130239     1.9e-02
iter:  46  19:39:57   -6.130232     2.6e-02
iter:  47  19:40:07   -6.130181     5.1e-02
iter:  48  19:40:16   -6.130251     1.5e-02
iter:  49  19:40:26   -6.130254     1.3e-02
iter:  50  19:40:36   -6.130188     2.1e-02
iter:  51  19:40:46   -6.129631     7.8e-02
iter:  52  19:40:56   -6.128973     1.2e-01
iter:  53  19:41:07   -6.127331     2.2e-01
iter:  54  19:41:17   -6.124546     4.1e-01
iter:  55  19:41:27   -6.122019     8.3e-01
iter:  56  19:41:37   -6.120327     8.4e-01
iter:  57  19:41:47   -6.121544     8.5e-01
iter:  58  19:41:57   -6.116793     1.6e+01
iter:  59  19:42:08   -6.123198     2.7e+00
iter:  60  19:42:18   -6.126466     3.7e-01
iter:  61  19:42:28   -6.127400     2.4e-01
iter:  62  19:42:38   -6.127173     2.0e-01
iter:  63  19:42:48   -6.127984     6.0e-01
iter:  64  19:42:58   -6.127591     5.5e-01
iter:  65  19:43:08   -6.129043     9.6e-02
iter:  66  19:43:19   -6.129586     5.4e-02
iter:  67  19:43:29   -6.129631     6.1e-02
iter:  68  19:43:39   -6.129305     2.0e-01
iter:  69  19:43:49   -6.129403     6.2e-02
iter:  70  19:44:00   -6.129721     2.7e-02
iter:  71  19:44:10   -6.129850     1.9e-02
iter:  72  19:44:20   -6.129044     1.4e+00
iter:  73  19:44:30   -6.129562     8.2e-02
iter:  74  19:44:40   -6.129691     2.6e-02
iter:  75  19:44:50   -6.129640     5.5e-02
iter:  76  19:45:01   -6.129374     1.1e-01
iter:  77  19:45:11   -6.129646     2.3e-01
iter:  78  19:45:21   -6.129237     8.4e-01
iter:  79  19:45:31   -6.129697     2.0e-02
iter:  80  19:45:41   -6.129761     9.1e-03
iter:  81  19:45:52   -6.129806     2.5e-02
iter:  82  19:46:01   -6.129677     5.5e-02
iter:  83  19:46:11   -6.129524     5.3e-02
iter:  84  19:46:21   -6.129737     1.5e-02
iter:  85  19:46:31   -6.129777     2.1e-01
iter:  86  19:46:41   -6.129823     1.6e-02
iter:  87  19:46:51   -6.129822     6.6e-03
iter:  88  19:47:02   -6.129728     1.6e-02
iter:  89  19:47:12   -6.129714     2.4e-02
iter:  90  19:47:22   -6.129541     6.6e-02
iter:  91  19:47:32   -6.129602     2.4e-02
iter:  92  19:47:42   -6.129709     1.8e-02
iter:  93  19:47:52   -6.129610     2.3e-01
iter:  94  19:48:03   -6.129587     2.4e-02
iter:  95  19:48:13   -6.129712     5.6e-03
iter:  96  19:48:23   -6.129770     3.8e-03
iter:  97  19:48:33   -6.129699     2.3e-02
iter:  98  19:48:43   -6.129628     2.3e-02
iter:  99  19:48:53   -6.129661     9.3e-03
iter: 100  19:49:03   -6.129645     3.3e-02
iter: 101  19:49:13   -6.129549     6.8e-02
iter: 102  19:49:23   -6.129600     2.4e-02
iter: 103  19:49:33   -6.129575     1.3e-02
iter: 104  19:49:43   -6.129479     2.2e-02
iter: 105  19:49:53   -6.129487     1.3e-01
iter: 106  19:50:03   -6.129441     4.9e-02
iter: 107  19:50:14   -6.129467     2.8e-02
iter: 108  19:50:24   -6.129474     2.2e-02
iter: 109  19:50:34   -6.129262     4.7e-02
iter: 110  19:50:44   -6.128811     4.1e-01
iter: 111  19:50:54   -6.129125     5.4e-02
iter: 112  19:51:04   -6.129289     1.8e-02
iter: 113  19:51:15   -6.129333     5.2e-02
iter: 114  19:51:25   -6.129270     5.2e-02
iter: 115  19:51:35   -6.128063     3.0e-01
iter: 116  19:51:45   -6.127997     1.0e-01
iter: 117  19:51:55   -6.127871     1.6e-01
iter: 118  19:52:05   -6.126952     2.5e-01
iter: 119  19:52:16   -6.126486     1.0e+00
iter: 120  19:52:26   -6.126247     6.7e-01
iter: 121  19:52:36   -6.126631     1.4e+00
iter: 122  19:52:46   -6.127414     2.4e-01
iter: 123  19:52:56   -6.128166     7.4e-02
iter: 124  19:53:06   -6.127849     7.3e-02
iter: 125  19:53:16   -6.127562     7.4e-02
iter: 126  19:53:26   -6.127792     3.9e-02
iter: 127  19:53:36   -6.127566     8.7e-01
iter: 128  19:53:46   -6.127986     4.0e-02
iter: 129  19:53:56   -6.128115     1.7e-02
iter: 130  19:54:06   -6.128023     3.0e-02
iter: 131  19:54:17   -6.126522     2.5e+00
iter: 132  19:54:26   -6.127426     1.2e-01
iter: 133  19:54:36   -6.127576     2.2e-02
iter: 134  19:54:46   -6.127746     2.8e-02
iter: 135  19:54:56   -6.127733     1.6e-02
iter: 136  19:55:06   -6.127363     6.2e-01
iter: 137  19:55:16   -6.127448     9.8e-02
iter: 138  19:55:27   -6.127200     4.4e-02
iter: 139  19:55:37   -6.126837     8.0e-02
iter: 140  19:55:47   -6.127282     3.0e-01
iter: 141  19:55:56   -6.126754     7.8e-01
iter: 142  19:56:07   -6.127322     2.9e-02
iter: 143  19:56:17   -6.127409     1.3e-02
iter: 144  19:56:27   -6.127104     1.4e-01
iter: 145  19:56:37   -6.126418     8.5e-01
iter: 146  19:56:46   -6.126549     3.1e-01
iter: 147  19:56:56   -6.126891     1.0e-01
iter: 148  19:57:06   -6.126845     4.7e-02
iter: 149  19:57:16   -6.125694     7.1e-01
iter: 150  19:57:26   -6.124337     3.2e-01
iter: 151  19:57:36   -6.124424     2.8e-01
iter: 152  19:57:46   -6.124828     2.3e-01
iter: 153  19:57:56   -6.124396     1.4e+00
iter: 154  19:58:06   -6.124729     1.4e-01
iter: 155  19:58:16   -6.124208     2.5e-01
iter: 156  19:58:26   -6.123006     4.9e-01
iter: 157  19:58:36   -6.122580     8.8e-01
iter: 158  19:58:46   -6.121288     5.9e-01
iter: 159  19:58:56   -6.122419     9.9e-02
iter: 160  19:59:06   -6.122805     5.0e-02
iter: 161  19:59:16   -6.121755     6.1e-01
iter: 162  19:59:26   -6.118933     1.8e+00
iter: 163  19:59:36   -6.118591     4.3e-01
iter: 164  19:59:46   -6.119652     2.3e-01
iter: 165  19:59:57   -6.120011     1.5e-01
iter: 166  20:00:06   -6.118851     2.0e+00
iter: 167  20:00:16   -6.118694     2.0e-01
iter: 168  20:00:26   -6.119151     1.9e-01
iter: 169  20:00:36   -6.119699     2.4e-01
iter: 170  20:00:46   -6.118825     4.4e+00
iter: 171  20:00:55   -6.119188     9.9e-01
iter: 172  20:01:05   -6.117438     5.0e-01
iter: 173  20:01:15   -6.116318     6.4e-01
iter: 174  20:01:25   -6.117768     7.6e-01
iter: 175  20:01:35   -6.116052     1.2e+00
iter: 176  20:01:45   -6.116723     5.1e-01
iter: 177  20:01:55   -6.117115     2.0e-01
iter: 178  20:02:05   -6.116823     1.4e-01
iter: 179  20:02:15   -6.116357     9.3e-01
iter: 180  20:02:25   -6.116420     1.8e-01
iter: 181  20:02:35   -6.116253     1.3e-01
iter: 182  20:02:46   -6.115160     1.5e+00
iter: 183  20:02:56   -6.115092     6.6e-01
iter: 184  20:03:07   -6.114859     3.1e-01
iter: 185  20:03:17   -6.115079     4.6e-01
iter: 186  20:03:27   -6.115301     1.6e-01
iter: 187  20:03:37   -6.115000     2.0e-01
iter: 188  20:03:47   -6.114415     5.1e-01
iter: 189  20:03:57   -6.114936     1.1e-01
iter: 190  20:04:07   -6.115319     3.3e-02
iter: 191  20:04:17   -6.115374     7.9e-02
iter: 192  20:04:28   -6.115193     1.5e-01
iter: 193  20:04:38   -6.114942     3.3e-01
iter: 194  20:04:48   -6.114948     8.9e-02
iter: 195  20:04:58   -6.115030     5.3e-02
iter: 196  20:05:08   -6.115098     5.6e-02
iter: 197  20:05:18   -6.114805     8.5e-01
iter: 198  20:05:28   -6.115139     5.3e-02
iter: 199  20:05:38   -6.115204     2.9e-02
iter: 200  20:05:47   -6.115230     3.0e-02
iter: 201  20:05:57   -6.115285     5.0e-02
iter: 202  20:06:07   -6.115232     5.2e-02
iter: 203  20:06:17   -6.115210     1.8e-02
iter: 204  20:06:28   -6.115152     3.0e-02
iter: 205  20:06:37   -6.115047     8.9e-02
iter: 206  20:06:48   -6.114890     8.4e-02
iter: 207  20:06:58   -6.114265     1.1e+00
iter: 208  20:07:07   -6.114891     3.3e-02
iter: 209  20:07:17   -6.115054     4.0e-02
iter: 210  20:07:27   -6.115090     6.3e-02
iter: 211  20:07:38   -6.115077     8.7e-02
iter: 212  20:07:48   -6.115050     7.2e-03
iter: 213  20:07:58   -6.115088     3.9e-03
iter: 214  20:08:08   -6.115045     1.2e-01
iter: 215  20:08:19   -6.114885     2.8e-01
iter: 216  20:08:29   -6.115032     7.3e-03
iter: 217  20:08:39   -6.115043     3.0e-02
iter: 218  20:08:49   -6.115014     7.0e-02
iter: 219  20:08:59   -6.114830     4.4e-01
iter: 220  20:09:09   -6.115008     5.9e-03
iter: 221  20:09:19   -6.115021     1.8e-03
iter: 222  20:09:29   -6.115015     1.6e-02
iter: 223  20:09:39   -6.115002     2.4e-02
iter: 224  20:09:49   -6.114986     2.6e-02
iter: 225  20:10:00   -6.115003     1.7e-03
iter: 226  20:10:09   -6.115002     1.9e-03
iter: 227  20:10:20   -6.114992     2.7e-02
iter: 228  20:10:30   -6.115000     1.1e-02
iter: 229  20:10:40   -6.115003     2.7e-03
iter: 230  20:10:51   -6.115004     2.0e-03
iter: 231  20:11:01   -6.114949     1.6e-01
iter: 232  20:11:11   -6.114997     6.1e-03
iter: 233  20:11:21   -6.114999     3.2e-03
iter: 234  20:11:31   -6.114991     1.6e-02
iter: 235  20:11:41   -6.114984     3.4e-02
iter: 236  20:11:51   -6.114973     5.3e-02
iter: 237  20:12:01   -6.114970     3.7e-02
iter: 238  20:12:11   -6.114994     1.6e-03
iter: 239  20:12:21   -6.115001     3.3e-03
iter: 240  20:12:32   -6.114983     6.2e-02
iter: 241  20:12:42   -6.115000     1.7e-03
iter: 242  20:12:52   -6.114984     5.0e-02
iter: 243  20:13:02   -6.114989     1.8e-02
iter: 244  20:13:12   -6.114995     2.4e-03
iter: 245  20:13:22   -6.114997     4.5e-03
iter: 246  20:13:32   -6.114990     3.4e-02
iter: 247  20:13:43   -6.115002     1.8e-04

Unoccupied orbitals converged after 247 iterations

Converged after 132 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, -0.313215)
   1 C  ( 0.000000,  0.000000, -0.313215)
   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:        +40.708163
Potential:      -38.858064
External:        +0.000000
XC:             -29.418884
Entropy (-ST):   +0.000000
Local:           +0.088946
SIC:             +0.000000
--------------------------
Free energy:    -27.479840
Extrapolated:   -27.479840

Spin contamination: 0.068434 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.79432    1.00000    -19.95959    1.00000
    1    -13.84471    1.00000    -14.67671    1.00000
    2    -11.63864    1.00000    -11.96628    1.00000
    3    -10.27220    1.00000    -10.70321    1.00000
    4     -8.55388    1.00000     -8.78374    1.00000
    5     -5.63872    0.00000     -8.41297    1.00000
    6     -0.22780    0.00000     -2.43234    1.00000
    7      0.02551    0.00000     -0.54396    0.00000
    8      0.15959    0.00000     -0.08168    0.00000
    9      0.18326    0.00000      0.02608    0.00000
   10      0.43023    0.00000      0.10571    0.00000
   11      0.58703    0.00000      0.49288    0.00000
   12      0.63655    0.00000      0.57315    0.00000
   13      0.72042    0.00000      0.57398    0.00000
   14      0.74937    0.00000      0.62696    0.00000
   15      0.77273    0.00000      0.67991    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.085     0.085   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.710     0.005   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.059     0.059   0.0% |
 Hartree integrate/restrict:                 0.071     0.071   0.0% |
 Poisson:                                    0.364     0.020   0.0% |
  Communicate from 1D:                       0.055     0.055   0.0% |
  Communicate from 2D:                       0.051     0.051   0.0% |
  Communicate to 1D:                         0.058     0.058   0.0% |
  Communicate to 2D:                         0.066     0.066   0.0% |
  FFT 1D:                                    0.043     0.043   0.0% |
  FFT 2D:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 1.200     1.200   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               10958.599    11.891   0.1% |
 Apply hamiltonian:                          1.527     1.527   0.0% |
 Direct Minimisation step:               10937.268   507.899   4.6% |-|
  Get Search Direction:                   4169.030  4169.030  38.0% |--------------|
  Gradient unoccupied orbitals:            360.783    98.740   0.9% |
   Apply hamiltonian:                      204.613   204.613   1.9% ||
   Orthonormalize:                          57.430     0.096   0.0% |
    calc_s_matrix:                           9.532     9.532   0.1% |
    inverse-cholesky:                       22.681    22.681   0.2% |
    projections:                             0.049     0.049   0.0% |
    rotate_psi_s:                           25.071    25.071   0.2% |
  Inner loop:                             5863.777   225.795   2.1% ||
   Energy and gradients:                  1603.049    22.964   0.2% |
    Unitary gradients:                     185.657   185.657   1.7% ||
    e/g grid calculations:                1394.428    34.499   0.3% |
     Apply hamiltonian:                   1359.930  1359.930  12.4% |----|
   Unitary matrix:                           0.619     0.619   0.0% |
   Update Kohn-Sham energy:               4034.315     0.082   0.0% |
    Density:                               337.836     0.028   0.0% |
     Atomic density matrices:               66.041    66.041   0.6% |
     Mix:                                  227.096   227.096   2.1% ||
     Multipole moments:                     14.080    14.080   0.1% |
     Pseudo density:                        30.591    30.555   0.3% |
      Symmetrize density:                    0.037     0.037   0.0% |
    Hamiltonian:                          3696.396     2.324   0.0% |
     Atomic:                                 0.344     0.341   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.340     0.340   0.0% |
     Communicate:                          126.890   126.890   1.2% |
     Hartree integrate/restrict:           113.058   113.058   1.0% |
     New Kinetic Energy:                   532.794   532.794   4.9% |-|
     Poisson:                              572.041    31.295   0.3% |
      Communicate from 1D:                  94.912    94.912   0.9% |
      Communicate from 2D:                  91.478    91.478   0.8% |
      Communicate to 1D:                    86.169    86.169   0.8% |
      Communicate to 2D:                   120.980   120.980   1.1% |
      FFT 1D:                               60.295    60.295   0.5% |
      FFT 2D:                               86.913    86.913   0.8% |
     XC 3D grid:                          2340.574  2340.574  21.3% |--------|
     vbar:                                   8.030     8.030   0.1% |
  Orthonormalize:                           35.779     0.074   0.0% |
   calc_s_matrix:                            6.085     6.085   0.1% |
   inverse-cholesky:                        14.285    14.285   0.1% |
   projections:                              0.021     0.021   0.0% |
   rotate_psi_s:                            15.313    15.313   0.1% |
 Inner loop:                                 6.167     0.460   0.0% |
  Energy and gradients:                      1.626     0.029   0.0% |
   Unitary gradients:                        0.204     0.204   0.0% |
   e/g grid calculations:                    1.393     0.025   0.0% |
    Apply hamiltonian:                       1.368     1.368   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.081     0.000   0.0% |
   Density:                                  0.482     0.000   0.0% |
    Atomic density matrices:                 0.194     0.194   0.0% |
    Mix:                                     0.226     0.226   0.0% |
    Multipole moments:                       0.010     0.010   0.0% |
    Pseudo density:                          0.052     0.052   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.599     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:                             0.104     0.104   0.0% |
    Hartree integrate/restrict:              0.166     0.166   0.0% |
    New Kinetic Energy:                      0.488     0.488   0.0% |
    Poisson:                                 0.568     0.034   0.0% |
     Communicate from 1D:                    0.089     0.089   0.0% |
     Communicate from 2D:                    0.135     0.135   0.0% |
     Communicate to 1D:                      0.071     0.071   0.0% |
     Communicate to 2D:                      0.119     0.119   0.0% |
     FFT 1D:                                 0.059     0.059   0.0% |
     FFT 2D:                                 0.060     0.060   0.0% |
    XC 3D grid:                              2.251     2.251   0.0% |
    vbar:                                    0.020     0.020   0.0% |
 Orthonormalize:                             0.218     0.000   0.0% |
  Orthonormalize:                            0.218     0.001   0.0% |
   calc_s_matrix:                            0.041     0.041   0.0% |
   inverse-cholesky:                         0.028     0.028   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.148     0.148   0.0% |
 Subspace diag:                              1.529     0.000   0.0% |
  calc_h_matrix:                             1.326     0.090   0.0% |
   Apply hamiltonian:                        1.236     1.236   0.0% |
  diagonalize:                               0.082     0.082   0.0% |
  rotate_psi:                                0.121     0.121   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.931    17.931   0.2% |
-------------------------------------------------------------------
Total:                                             10978.327 100.0%

Memory usage: 3.05 GiB
Date: Sat Aug 19 20:13:56 2023
