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

User:   aes38@compute-37
Date:   Fri Sep 22 10:53:33 2023
Arch:   x86_64
Pid:    874806
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/eighthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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: 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: 189.36 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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. 1. 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: 252.80 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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         iter
                         energy  eigst   dens             inner loop
iter:   1 10:53:58   -22.801245  +0.18  -0.91    -2.0000           1
iter:   2 10:54:05   -22.931337  -0.11  -4.00c   -2.0000           3
iter:   3 10:54:07   -23.139650  -0.89  -3.87    -2.0000           3
iter:   4 10:54:09   -23.189459  -0.97  -4.06c   -2.0000           3
iter:   5 10:54:14   -23.283733  +0.21  -3.43    -2.0000           9
iter:   6 10:54:17   -22.928623  +1.91  -4.71c   -2.0000           5
iter:   7 10:54:21   -23.207125  +1.70  -4.78c   -2.0000           5
iter:   8 10:54:26   -23.515163  +0.47  -4.29c   -2.0000           6
iter:   9 10:54:30   -23.549209  -0.16  -4.79c   -2.0000           6
iter:  10 10:54:35   -23.430111  +1.53  -3.71    -2.0000           7
iter:  11 10:54:39   -23.537850  +0.93  -4.81c   -2.0000           7
iter:  12 10:54:42   -23.577063  +0.14  -2.99    -2.0000           5
iter:  13 10:54:47   -23.587170  +0.02  -4.80c   -2.0000           7
iter:  14 10:54:50   -23.550073  +1.03  -3.22    -2.0000           5
iter:  15 10:54:53   -23.593223  -0.16  -4.28c   -2.0000           6
iter:  16 10:54:57   -23.591174  +0.21  -3.60    -2.0000           6
iter:  17 10:55:00   -23.592992c +0.19  -4.60c   -2.0000           5
iter:  18 10:55:06   -23.599113  -0.05  -4.04c   -2.0000           8
iter:  19 10:55:11   -23.309565  +1.30  -4.42c   -2.0000           7
iter:  20 10:55:17   -22.578964  +2.09  -1.98    -2.0000          10
iter:  21 10:55:33   -23.511123  +0.44  -1.93    -2.0000          10
iter:  22 10:55:41   -22.738183  +0.24  -0.98    -2.0000           1
iter:  23 10:55:52   -22.794230  +0.06  -4.39c   -2.0000           9
iter:  24 10:55:59   -22.854945  +1.12  -2.54    -2.0000          10
iter:  25 10:56:11   -22.794140  +0.50  -3.05    -2.0000           8
iter:  26 10:56:17   -22.872483  +0.46  -3.92    -2.0000          10
iter:  27 10:56:23   -22.906263  -0.30  -4.09c   -2.0000           9
iter:  28 10:56:31   -22.811079  +0.79  -3.36    -2.0000          12
iter:  29 10:56:42   -22.758337  +1.32  -4.52c   -2.0000          18
iter:  30 10:56:48   -22.939921  +0.43  -4.78c   -2.0000           9
iter:  31 10:56:54   -22.956397  +0.88  -5.20c   -2.0000          10
iter:  32 10:56:59   -22.999685  +0.79  -5.03c   -2.0000          10
iter:  33 10:57:06   -22.921239  +1.48  -5.23c   -2.0000          11
iter:  34 10:57:14   -23.055789  +0.80  -4.99c   -2.0000          12
iter:  35 10:57:20   -23.076253  +0.56  -5.35c   -2.0000          11
iter:  36 10:57:27   -23.086916  +0.65  -4.71c   -2.0000          12
iter:  37 10:57:34   -23.028947  +1.25  -4.65c   -2.0000          11
iter:  38 10:57:41   -23.104068  +0.36  -4.99c   -2.0000          12
iter:  39 10:57:49   -23.115628  -0.51  -4.93c   -2.0000          12
iter:  40 10:57:55   -23.110970  +0.25  -5.21c   -2.0000          10
iter:  41 10:58:02   -23.101894  +0.67  -4.62c   -2.0000          11
iter:  42 10:58:10   -23.029510  +1.22  -5.64c   -2.0000          13
iter:  43 10:58:18   -23.119318  +0.02  -4.89c   -2.0000          13
iter:  44 10:58:25   -23.108349  +0.71  -5.05c   -2.0000          12
iter:  45 10:58:32   -23.091236  +1.08  -4.39c   -2.0000          12
iter:  46 10:58:42   -22.853031  +1.82  -4.73c   -2.0000          16
iter:  47 10:58:50   -23.152600  +0.32  -5.52c   -2.0000          14
iter:  48 10:58:58   -23.167202  -0.58  -4.47c   -2.0000          12
iter:  49 10:59:05   -23.143206  +0.90  -4.60c   -2.0000          12
iter:  50 10:59:14   -23.103232  +1.25  -5.25c   -2.0000          15
iter:  51 10:59:20   -23.162783  +1.02  -3.23    -2.0000          10
iter:  52 10:59:29   -23.511400  +0.38  -4.31c   -2.0000           6
iter:  53 10:59:34   -23.378738  +1.65  -4.47c   -2.0000           8
iter:  54 10:59:39   -23.535564  +1.37  -4.31c   -2.0000           9
iter:  55 10:59:45   -23.588116  +1.24  -4.29c   -2.0000           9
iter:  56 10:59:53   -23.603410  +1.54  -4.10c   -2.0000          10
iter:  57 11:00:08   -23.175198  +1.83  -3.91    -2.0000          17
iter:  58 11:00:17   -23.497181  +0.39  -4.50c   -2.0000          15
iter:  59 11:00:23   -23.515947  +0.20  -4.54c   -2.0000          10
iter:  60 11:00:32   -23.449353  +1.36  -4.14c   -2.0000          15
iter:  61 11:00:40   -23.147561  +1.96  -4.55c   -2.0000          13
iter:  62 11:00:47   -23.526187  +0.97  -4.62c   -2.0000          13
iter:  63 11:00:58   -23.572148  +0.12  -4.42c   -2.0000          17
iter:  64 11:01:08   -23.557204  +0.96  -4.31c   -2.0000          17
iter:  65 11:01:16   -23.512848  +1.28  -2.96    -2.0000          13
iter:  66 11:01:23   -23.488358  +1.38  -4.40c   -2.0000          12
iter:  67 11:01:33   -23.583984  +0.33  -4.16c   -2.0000          18
iter:  68 11:01:41   -23.593248  +0.09  -3.81    -2.0000          14
iter:  69 11:01:49   -23.596278  -0.03  -4.24c   -2.0000          13
iter:  70 11:01:57   -23.598128c -0.23  -4.02c   -2.0000          12
iter:  71 11:02:04   -23.597744c +0.10  -3.12    -2.0000          12
iter:  72 11:02:12   -23.597291c +0.25  -4.81c   -2.0000          14
iter:  73 11:02:18   -23.599801c -0.11  -3.38    -2.0000          10
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iter: 551 11:24:18   -23.604163c -5.21  -5.43c   -2.0000           1
iter: 552 11:24:22   -23.604136c -2.36  -4.01c   -2.0000           6
iter: 553 11:24:26   -23.604163c -4.20  -4.05c   -2.0000           6
iter: 554 11:24:28   -23.604162c -3.66  -4.11c   -2.0000           3
iter: 555 11:24:30   -23.604163c -4.83  -3.85    -2.0000           3
iter: 556 11:24:32   -23.604163c -5.92  -4.29c   -2.0000           3
iter: 557 11:24:33   -23.604163c -5.42  -5.29c   -2.0000           1
iter: 558 11:24:35   -23.604163c -4.83  -4.39c   -2.0000           2
iter: 559 11:24:37   -23.604163c -4.77  -3.85    -2.0000           3
iter: 560 11:24:39   -23.604163c -4.63  -3.83    -2.0000           3
iter: 561 11:24:43   -23.603951c -1.38  -3.75    -2.0000           6
iter: 562 11:24:46   -23.604162c -3.94  -4.03c   -2.0000           6
iter: 563 11:24:48   -23.604163c -4.14  -4.64c   -2.0000           2
iter: 564 11:24:50   -23.604163c -4.64  -3.73    -2.0000           3
iter: 565 11:24:52   -23.604163c -4.13  -3.91    -2.0000           3
iter: 566 11:24:54   -23.604163c -4.12  -4.08c   -2.0000           3
iter: 567 11:24:56   -23.604163c -5.61  -4.17c   -2.0000           3
iter: 568 11:24:57   -23.604163c -6.16  -5.44c   -2.0000           1
iter: 569 11:24:58   -23.604163c -6.86  -5.85c   -2.0000           1
iter: 570 11:25:00   -23.604163c -5.31  -4.76c   -2.0000           2
iter: 571 11:25:02   -23.604163c -5.24  -3.74    -2.0000           3
iter: 572 11:25:03   -23.604163c -5.64  -5.61c   -2.0000           1
iter: 573 11:25:04   -23.604163c -6.45  -6.05c   -2.0000           1
iter: 574 11:25:05   -23.604163c -6.12  -5.87c   -2.0000           1
iter: 575 11:25:06   -23.604163c -6.13  -6.20c   -2.0000           1
iter: 576 11:25:08   -23.604163c -4.35  -4.45c   -2.0000           3
iter: 577 11:25:10   -23.604163c -5.66  -4.10c   -2.0000           3
iter: 578 11:25:12   -23.604163c -5.08  -4.35c   -2.0000           3
iter: 579 11:25:13   -23.604163c -4.58  -5.30c   -2.0000           1
iter: 580 11:25:14   -23.604163c -6.20  -5.16c   -2.0000           1
iter: 581 11:25:16   -23.604163c -5.61  -4.95c   -2.0000           2
iter: 582 11:25:18   -23.604163c -4.62  -4.16c   -2.0000           3
iter: 583 11:25:19   -23.604163c -5.69  -5.70c   -2.0000           1
iter: 584 11:25:20   -23.604163c -6.26  -5.81c   -2.0000           1
iter: 585 11:25:23   -23.604008c -1.48  -4.41c   -2.0000           5
iter: 586 11:25:26   -23.604163c -5.44  -4.56c   -2.0000           5
iter: 587 11:25:29   -23.604163c -5.27  -4.32c   -2.0000           3
iter: 588 11:25:31   -23.604163c -4.85  -4.42c   -2.0000           3
iter: 589 11:25:33   -23.604163c -4.55  -4.28c   -2.0000           3
iter: 590 11:25:37   -23.604157c -3.56  -4.11c   -2.0000           6
iter: 591 11:25:40   -23.604161c -3.39  -4.28c   -2.0000           5
iter: 592 11:25:44   -23.604091c -1.77  -4.31c   -2.0000           6
iter: 593 11:25:46   -23.604163c -4.64  -3.76    -2.0000           4
iter: 594 11:25:48   -23.604163c -5.74  -4.09c   -2.0000           3
iter: 595 11:25:52   -23.604160c -3.32  -4.49c   -2.0000           5
iter: 596 11:25:55   -23.604162c -4.13  -4.18c   -2.0000           5
iter: 597 11:25:58   -23.604137c -2.18  -3.87    -2.0000           4
iter: 598 11:26:01   -23.604163c -4.57  -3.98    -2.0000           4
iter: 599 11:26:03   -23.604163c -5.09  -4.55c   -2.0000           2
iter: 600 11:26:05   -23.604163c -4.41  -4.49c   -2.0000           4
iter: 601 11:26:08   -23.604163c -5.30  -4.37c   -2.0000           3
iter: 602 11:26:11   -23.604159c -3.58  -4.07c   -2.0000           5
iter: 603 11:26:14   -23.604163c -3.89  -4.33c   -2.0000           5
iter: 604 11:26:17   -23.604142c -2.26  -3.93    -2.0000           4
iter: 605 11:26:19   -23.604163c -4.90  -4.00    -2.0000           4
iter: 606 11:26:20   -23.604163c -6.31  -5.48c   -2.0000           1
iter: 607 11:26:23   -23.604159c -2.95  -4.25c   -2.0000           4
iter: 608 11:26:26   -23.604163c -4.86  -4.37c   -2.0000           4
iter: 609 11:26:27   -23.604163c -6.13  -5.24c   -2.0000           1
iter: 610 11:26:29   -23.604158c -2.92  -3.55    -2.0000           3
iter: 611 11:26:31   -23.604162c -3.75  -4.19c   -2.0000           4
iter: 612 11:26:33   -23.604163c -5.18  -3.81    -2.0000           3
iter: 613 11:26:36   -23.604163c -4.10  -4.24c   -2.0000           3
iter: 614 11:26:37   -23.604163c -4.52  -5.81c   -2.0000           1
iter: 615 11:26:39   -23.604163c -4.90  -4.03c   -2.0000           3
iter: 616 11:26:40   -23.604163c -5.48  -5.39c   -2.0000           1
iter: 617 11:26:41   -23.604163c -6.18  -5.32c   -2.0000           1
iter: 618 11:26:44   -23.604163c -4.14  -4.27c   -2.0000           3
iter: 619 11:26:46   -23.604163c -5.41  -4.03c   -2.0000           3
iter: 620 11:26:47   -23.604163c -4.69  -4.41c   -2.0000           2
iter: 621 11:26:49   -23.604163c -5.78  -4.01c   -2.0000           3
iter: 622 11:26:53   -23.604084c -1.79  -4.28c   -2.0000           6
iter: 623 11:26:57   -23.604163c -6.05  -4.31c   -2.0000           6
iter: 624 11:26:58   -23.604163c -6.27  -5.72c   -2.0000           1
iter: 625 11:26:59   -23.604163c -4.71  -4.42c   -2.0000           2
iter: 626 11:27:00   -23.604163c -5.50  -5.13c   -2.0000           1
iter: 627 11:27:02   -23.604163c -4.50  -3.71    -2.0000           3
iter: 628 11:27:04   -23.604163c -5.56  -4.65c   -2.0000           2
iter: 629 11:27:06   -23.604163c -5.12  -4.26c   -2.0000           3
iter: 630 11:27:07   -23.604163c -5.86  -5.13c   -2.0000           1
iter: 631 11:27:09   -23.604163c -4.43  -4.29c   -2.0000           2
iter: 632 11:27:11   -23.604163c -6.21  -4.02c   -2.0000           3
iter: 633 11:27:13   -23.604163c -4.74  -4.36c   -2.0000           2
iter: 634 11:27:15   -23.604163c -5.84  -3.67    -2.0000           3
iter: 635 11:27:17   -23.604162c -4.12  -4.26c   -2.0000           4
iter: 636 11:27:20   -23.604163c -5.90  -4.69c   -2.0000           4
iter: 637 11:27:22   -23.604163c -5.25  -4.26c   -2.0000           3
iter: 638 11:27:23   -23.604163c -5.77  -5.40c   -2.0000           1
iter: 639 11:27:27   -23.604120c -2.06  -4.21c   -2.0000           6
iter: 640 11:27:30   -23.604163c -4.52  -4.06c   -2.0000           5
iter: 641 11:27:32   -23.604163c -4.92  -4.29c   -2.0000           3
iter: 642 11:27:35   -23.604163c -4.48  -4.17c   -2.0000           4
iter: 643 11:27:36   -23.604163c -4.67  -4.61c   -2.0000           2
iter: 644 11:27:39   -23.604162c -3.65  -4.36c   -2.0000           4
iter: 645 11:27:42   -23.604162c -3.92  -3.96    -2.0000           3
iter: 646 11:27:45   -23.604162c -4.01  -4.30c   -2.0000           3
iter: 647 11:27:48   -23.604163c -4.04  -4.90c   -2.0000           4
iter: 648 11:27:50   -23.604160c -3.20  -3.55    -2.0000           3
iter: 649 11:27:52   -23.604163c -4.49  -3.74    -2.0000           3
iter: 650 11:27:55   -23.604163c -3.91  -3.91    -2.0000           3
iter: 651 11:27:57   -23.604163c -4.37  -4.26c   -2.0000           3
iter: 652 11:27:58   -23.604163c -4.01  -5.20c   -2.0000           1
iter: 653 11:27:59   -23.604163c -5.91  -5.56c   -2.0000           1
iter: 654 11:28:00   -23.604163c -6.43  -6.05c   -2.0000           1
iter: 655 11:28:02   -23.604163c -6.10  -4.07c   -2.0000           3
iter: 656 11:28:04   -23.604163c -4.96  -3.87    -2.0000           3
iter: 657 11:28:05   -23.604163c -4.54  -5.57c   -2.0000           1
iter: 658 11:28:07   -23.604163c -4.86  -3.89    -2.0000           3
iter: 659 11:28:10   -23.604159c -3.20  -4.16c   -2.0000           4
iter: 660 11:28:12   -23.604163c -5.39  -4.28c   -2.0000           4
iter: 661 11:28:14   -23.604163c -4.55  -4.40c   -2.0000           3
iter: 662 11:28:15   -23.604163c -6.03  -5.64c   -2.0000           1
iter: 663 11:28:17   -23.604163c -4.82  -4.23c   -2.0000           3
iter: 664 11:28:18   -23.604163c -5.31  -5.55c   -2.0000           1
iter: 665 11:28:19   -23.604163c -5.46  -5.32c   -2.0000           1
iter: 666 11:28:20   -23.604163c -6.14  -6.00c   -2.0000           1
iter: 667 11:28:21   -23.604163c -5.55  -5.98c   -2.0000           1
iter: 668 11:28:22   -23.604163c -5.37  -6.08c   -2.0000           1
iter: 669 11:28:23   -23.604163c -5.40  -5.81c   -2.0000           1
iter: 670 11:28:25   -23.604163c -4.55  -4.62c   -2.0000           2
iter: 671 11:28:26   -23.604163c -5.69  -5.58c   -2.0000           1
iter: 672 11:28:27   -23.604163c -5.28  -5.22c   -2.0000           1
iter: 673 11:28:28   -23.604163c -5.88  -5.69c   -2.0000           1
iter: 674 11:28:29   -23.604163c -5.05  -5.27c   -2.0000           1
iter: 675 11:28:31   -23.604163c -5.51  -4.06c   -2.0000           3
iter: 676 11:28:33   -23.604163c -4.80  -5.29c   -2.0000           2
iter: 677 11:28:35   -23.604163c -5.92  -4.20c   -2.0000           3
iter: 678 11:28:36   -23.604163c -5.98  -5.92c   -2.0000           1
iter: 679 11:28:37   -23.604163c -6.22  -5.63c   -2.0000           1
iter: 680 11:28:38   -23.604163c -5.87  -6.01c   -2.0000           1
iter: 681 11:28:39   -23.604163c -6.68  -6.22c   -2.0000           1
iter: 682 11:28:40   -23.604163c -6.28  -5.88c   -2.0000           1
iter: 683 11:28:41   -23.604163c -7.01  -6.43c   -2.0000           1
iter: 684 11:28:43   -23.604163c -6.09  -4.56c   -2.0000           3
iter: 685 11:28:44   -23.604163c -6.18  -6.12c   -2.0000           1
iter: 686 11:28:45   -23.604163c -5.61  -6.32c   -2.0000           1
iter: 687 11:28:46   -23.604163c -6.58  -6.62c   -2.0000           1
iter: 688 11:28:47   -23.604163c -7.24  -6.56c   -2.0000           1
iter: 689 11:28:49   -23.604163c -6.88  -5.19c   -2.0000           2
iter: 690 11:28:51   -23.604162c -3.95  -3.56    -2.0000           3
iter: 691 11:28:54   -23.604163c -6.40  -3.47    -2.0000           3
iter: 692 11:28:56   -23.604163c -5.66  -4.80c   -2.0000           2
iter: 693 11:28:57   -23.604163c -7.05  -6.09c   -2.0000           1
iter: 694 11:28:58   -23.604163c -6.46  -6.09c   -2.0000           1
iter: 695 11:28:59   -23.604163c -7.01  -6.04c   -2.0000           1
iter: 696 11:29:00   -23.604163c -6.81  -6.10c   -2.0000           1
iter: 697 11:29:01   -23.604163c -7.39  -5.73c   -2.0000           1
iter: 698 11:29:02   -23.604163c -5.53  -5.97c   -2.0000           1
iter: 699 11:29:03   -23.604163c -6.52  -6.45c   -2.0000           1
iter: 700 11:29:04   -23.604163c -8.25c -6.24c   -2.0000           1

Occupied states converged after 1000 e/g evaluations
Unoccupied states are not converged.

Converged after 700 iterations.

Dipole moment: (-0.000006, -0.000004, -0.000171) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.169382)
   1 C  ( 0.000000,  0.000000, -0.169383)
   2 H  ( 0.000000,  0.000000,  0.001983)
   3 H  ( 0.000000,  0.000000,  0.001983)
   4 H  ( 0.000000,  0.000000,  0.001983)
   5 H  ( 0.000000,  0.000000,  0.001983)

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

Kinetic:        +32.152401
Potential:      -32.602593
External:        +0.000000
XC:             -23.242556
Entropy (-ST):   +0.000000
Local:           +0.088585
SIC:             +0.000000
--------------------------
Free energy:    -23.604163
Extrapolated:   -23.604163

Spin contamination: 0.020216 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.50636    1.00000    -24.40026    1.00000
    1    -18.20297    1.00000    -18.67904    1.00000
    2    -15.70416    1.00000    -15.97197    1.00000
    3    -14.62080    1.00000    -14.91874    1.00000
    4    -12.44890    1.00000    -12.61978    1.00000
    5    -10.56869    0.00000    -12.57245    1.00000
    6     -4.35930    0.00000     -5.77892    0.00000
    7     -1.29012    0.00000     -2.15922    0.00000
    8     -0.39321    0.00000     -1.55943    0.00000
    9     -0.00948    0.00000     -1.15995    0.00000
   10      0.47203    0.00000     -1.12897    1.00000
   11      0.51004    0.00000     -1.02398    0.00000
   12      0.73343    0.00000      0.04298    0.00000
   13      0.92235    0.00000      5.26501    0.00000
   14      1.14781    0.00000     15.76954    0.00000
   15      1.73422    0.00000     28.55431    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.028     0.028   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.503     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.020     0.020   0.0% |
 Poisson:                                    0.111     0.004   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.019     0.019   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.329     0.329   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2126.534     2.460   0.1% |
 Apply hamiltonian:                          0.042     0.042   0.0% |
 Density:                                    0.025     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2122.868    51.071   2.4% ||
  Get Search Direction:                    218.282   218.282  10.2% |---|
  Inner loop:                             1839.594    81.857   3.8% |-|
   Energy and gradients:                   168.548    13.201   0.6% |
    Unitary gradients:                      28.542    28.542   1.3% ||
    e/g grid calculations:                 126.805    11.332   0.5% |
     Apply hamiltonian:                    115.473   115.473   5.4% |-|
   Unitary matrix:                           1.597     1.597   0.1% |
   Update Kohn-Sham energy:               1587.593     0.147   0.0% |
    Density:                                82.512     0.078   0.0% |
     Atomic density matrices:                9.419     9.419   0.4% |
     Mix:                                   60.313    60.313   2.8% ||
     Multipole moments:                      1.234     1.234   0.1% |
     Pseudo density:                        11.468    11.407   0.5% |
      Symmetrize density:                    0.061     0.061   0.0% |
    Hamiltonian:                          1504.933     3.784   0.2% |
     Atomic:                                 0.640     0.631   0.0% |
      XC Correction:                         0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:          1.024     1.024   0.0% |
     Communicate:                          113.973   113.973   5.3% |-|
     Hartree integrate/restrict:            53.946    53.946   2.5% ||
     New Kinetic Energy:                    42.460    42.460   2.0% ||
     Poisson:                              316.878    10.195   0.5% |
      Communicate from 1D:                  67.066    67.066   3.1% ||
      Communicate from 2D:                  60.628    60.628   2.8% ||
      Communicate to 1D:                    52.674    52.674   2.5% ||
      Communicate to 2D:                    70.277    70.277   3.3% ||
      FFT 1D:                               24.304    24.304   1.1% |
      FFT 2D:                               31.734    31.734   1.5% ||
     XC 3D grid:                           965.505   965.505  45.3% |-----------------|
     vbar:                                   6.724     6.724   0.3% |
  Orthonormalize:                           13.920     0.315   0.0% |
   calc_s_matrix:                            2.448     2.448   0.1% |
   inverse-cholesky:                         2.412     2.412   0.1% |
   projections:                              0.209     0.209   0.0% |
   rotate_psi_s:                             8.537     8.537   0.4% |
 Hamiltonian:                                0.456     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:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.296     0.296   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 Subspace diag:                              0.660     0.004   0.0% |
  calc_h_matrix:                             0.495     0.055   0.0% |
   Apply hamiltonian:                        0.441     0.441   0.0% |
  diagonalize:                               0.048     0.048   0.0% |
  rotate_psi:                                0.113     0.113   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.505     5.505   0.3% |
-------------------------------------------------------------------
Total:                                              2132.570 100.0%

Memory usage: 662.21 MiB
Date: Fri Sep 22 11:29:06 2023
