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

User:   aes38@compute-57
Date:   Fri Sep 22 10:53:27 2023
Arch:   x86_64
Pid:    1290737
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/ninthext
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: 188.59 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:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 1.]],
                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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.05 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 10:53:45   -22.242284  +0.18  -4.72c   -2.0000           8
iter:   2 10:53:50   -22.628721  -0.66  -4.67c   -2.0000           8
iter:   3 10:53:54   -22.664784  -1.02  -3.88    -2.0000           6
iter:   4 10:53:57   -22.706055  -0.85  -4.06c   -2.0000           5
iter:   5 10:54:02   -22.688098  +0.55  -3.80    -2.0000           8
iter:   6 10:54:07   -22.774312  +0.66  -4.03c   -2.0000           8
iter:   7 10:54:12   -22.678781  +1.58  -5.10c   -2.0000           8
iter:   8 10:54:16   -22.725878  +1.52  -4.83c   -2.0000           6
iter:   9 10:54:19   -22.882342  +0.52  -3.95    -2.0000           6
iter:  10 10:54:24   -22.899922  +0.15  -4.35c   -2.0000           8
iter:  11 10:54:28   -22.902051  +0.42  -3.73    -2.0000           5
iter:  12 10:54:32   -22.184252  +2.19  -4.26c   -2.0000           8
iter:  13 10:54:37   -22.918661  +0.38  -4.40c   -2.0000           8
iter:  14 10:54:41   -22.932557  -1.45  -3.63    -2.0000           7
iter:  15 10:54:46   -22.929790  +0.22  -3.78    -2.0000           7
iter:  16 10:54:52   -22.919165  +0.69  -2.89    -2.0000          10
iter:  17 10:54:58   -22.645479  +1.77  -4.79c   -2.0000           9
iter:  18 10:55:04   -22.940923  +0.07  -4.20c   -2.0000          10
iter:  19 10:55:14   -22.948828  -0.15  -3.94    -2.0000          15
iter:  20 10:55:47   -22.946252  +0.33  -1.81    -2.0000          60
iter:  21 10:55:53   -24.239118  -0.51  -4.55c   -2.0000           3
iter:  22 10:55:58   -24.189229  +1.46  -3.44    -2.0000           7
iter:  23 10:56:02   -23.145718  +2.47  -3.73    -2.0000           8
iter:  24 10:56:07   -24.284662  +1.19  -3.20    -2.0000           8
iter:  25 10:56:09   -24.353297  -0.87  -3.78    -2.0000           3
iter:  26 10:56:15   -24.353590  +0.16  -2.35    -2.0000          10
iter:  27 10:56:35   -22.955492  -0.18  -4.67c   -2.0000           9
iter:  28 10:56:39   -22.956635  +0.02  -3.89    -2.0000           6
iter:  29 10:56:46   -22.961738  -0.53  -3.22    -2.0000          13
iter:  30 10:57:44   -22.963050  +0.04  -1.83    -2.0000         101
iter:  31 10:58:43   -22.868531  +1.30  -2.59    -2.0000         101
iter:  32 10:58:57   -22.935424  +0.47  -4.26c   -2.0000          13
iter:  33 10:59:04   -22.925086  +0.82  -4.32c   -2.0000           9
iter:  34 11:00:01   -22.949315  +0.68  -2.60    -2.0000         101
iter:  35 11:00:58   -22.929788  +0.46  -1.85    -2.0000         101
iter:  36 11:01:54   -23.897780  +1.01  -2.08    -2.0000         100
iter:  37 11:02:08   -22.937502  +0.35  -4.27c   -2.0000          11
iter:  38 11:02:14   -22.907216  +1.08  -4.32c   -2.0000           9
iter:  39 11:02:20   -22.930634  +0.93  -2.04    -2.0000           9
iter:  40 11:03:16   -22.851403  +1.40  -2.17    -2.0000         101
iter:  41 11:04:15   -22.966148  +0.56  -1.72    -2.0000         101
iter:  42 11:06:13   -22.974875  -0.13  -3.20    -2.0000         101
iter:  43 11:06:49   -22.889836  +1.22  -1.94    -2.0000          60
iter:  44 11:06:55   -22.966571  +0.76  -0.89    -2.0000           1
iter:  45 11:07:02   -22.977666  +1.08  -0.90    -2.0000           1
iter:  46 11:07:08   -22.981656  +0.45  -0.91    -2.0000           1
iter:  47 11:07:15   -23.038283  +0.64  -0.91    -2.0000           1
iter:  48 11:07:21   -22.955035  +0.61  -0.90    -2.0000           1
iter:  49 11:07:28   -23.041897  +0.64  -0.90    -2.0000           1
iter:  50 11:07:34   -22.957690  +0.75  -0.90    -2.0000           1
iter:  51 11:07:41   -22.995455  +1.02  -0.90    -2.0000           1
iter:  52 11:07:52   -24.358077  -1.11  -1.77    -2.0000          10
iter:  53 11:08:02   -22.973275  -0.03  -3.91    -2.0000           7
iter:  54 11:08:23   -22.963105  +0.42  -4.42c   -2.0000          37
iter:  55 11:08:30   -22.985670  -0.12  -4.35c   -2.0000          13
iter:  56 11:08:37   -22.989592  +0.18  -3.85    -2.0000          11
iter:  57 11:09:34   -22.980604  +0.38  -2.51    -2.0000         101
iter:  58 11:10:09   -24.294050  +0.73  -0.87    -2.0000           1
iter:  59 11:10:16   -24.292367  +0.87  -0.88    -2.0000           1
iter:  60 11:10:22   -24.173156  +1.58  -0.89    -2.0000           1
iter:  61 11:11:26   -22.972892  +0.68  -1.81    -2.0000         101
iter:  62 11:11:31   -22.989227  +0.27  -3.78    -2.0000           9
iter:  63 11:11:37   -22.838313  +0.95  -1.84    -2.0000          10
iter:  64 11:12:07   -23.854385  +1.54  -0.89    -2.0000           1
iter:  65 11:12:18   -22.572489  +1.48  -3.93    -2.0000          10
iter:  66 11:12:30   -22.969784  +0.28  -3.94    -2.0000          11
iter:  67 11:12:34   -22.995888  -0.12  -4.23c   -2.0000           7
iter:  68 11:12:40   -23.008607  +0.41  -4.15c   -2.0000           9
iter:  69 11:12:46   -22.913802  +1.36  -4.19c   -2.0000          10
iter:  70 11:12:54   -22.285652  +2.16  -4.32c   -2.0000          10
iter:  71 11:13:04   -24.340443  +0.34  -3.77    -2.0000           8
iter:  72 11:13:09   -24.315695  +0.93  -3.45    -2.0000           8
iter:  73 11:13:15   -24.356999  -0.48  -3.15    -2.0000          10
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iter: 548 13:02:41   -24.950374  -0.62  -4.38c   -2.0000          21
iter: 549 13:02:52   -24.949323c -0.23  -4.16c   -2.0000          19
iter: 550 13:03:03   -24.949846c -0.13  -2.97    -2.0000          19
iter: 551 13:03:15   -24.952713c -0.40  -4.22c   -2.0000          20
iter: 552 13:03:26   -24.954820c -0.74  -4.04c   -2.0000          19
iter: 553 13:03:36   -24.956185c -1.56  -4.84c   -2.0000          17
iter: 554 13:03:47   -24.945400  +0.41  -5.67c   -2.0000          19
iter: 555 13:03:58   -24.955022  -0.33  -5.49c   -2.0000          19
iter: 556 13:04:07   -24.957968  -1.29  -4.30c   -2.0000          16
iter: 557 13:04:18   -24.958268c -1.55  -4.98c   -2.0000          18
iter: 558 13:04:29   -24.958479c -1.66  -5.56c   -2.0000          18
iter: 559 13:04:38   -24.956859c -0.48  -4.48c   -2.0000          17
iter: 560 13:04:47   -24.958610c -1.70  -6.10c   -2.0000          15
iter: 561 13:04:56   -24.958742c -3.47  -5.70c   -2.0000          15
iter: 562 13:05:03   -24.958743c -2.63  -5.37c   -2.0000          12
iter: 563 13:05:11   -24.958753c -2.46  -5.48c   -2.0000          14
iter: 564 13:05:20   -24.958386c -1.20  -5.62c   -2.0000          15
iter: 565 13:05:29   -24.958777c -3.10  -5.21c   -2.0000          15
iter: 566 13:05:35   -24.958783c -4.01  -5.65c   -2.0000          10
iter: 567 13:05:43   -24.958784c -3.52  -4.96c   -2.0000          13
iter: 568 13:05:47   -24.958785c -3.47  -5.36c   -2.0000           8
iter: 569 13:05:53   -24.958785c -3.21  -5.76c   -2.0000           9
iter: 570 13:05:57   -24.958788c -4.46  -6.36c   -2.0000           6
iter: 571 13:06:00   -24.958788c -4.21  -6.32c   -2.0000           6
iter: 572 13:06:04   -24.958788c -4.41  -5.89c   -2.0000           6
iter: 573 13:06:08   -24.958786c -3.54  -5.69c   -2.0000           6
iter: 574 13:06:11   -24.958788c -4.99  -6.00c   -2.0000           6
iter: 575 13:06:15   -24.958788c -5.81  -4.58c   -2.0000           5
iter: 576 13:06:18   -24.958788c -5.49  -5.94c   -2.0000           6
iter: 577 13:06:22   -24.958788c -5.78  -4.54c   -2.0000           5
iter: 578 13:06:26   -24.958788c -5.75  -5.98c   -2.0000           6
iter: 579 13:06:30   -24.958788c -5.74  -5.96c   -2.0000           6
iter: 580 13:06:33   -24.958788c -5.80  -4.65c   -2.0000           5
iter: 581 13:06:36   -24.958788c -5.43  -5.80c   -2.0000           6
iter: 582 13:06:40   -24.958788c -6.50c -6.11c   -2.0000           6

Occupied states converged after 1263 e/g evaluations
Unoccupied states are not converged.

Converged after 582 iterations.

Dipole moment: (-0.000025, -0.000017, 0.000012) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187372)
   1 C  ( 0.000000,  0.000000, -0.187367)
   2 H  ( 0.000000,  0.000000,  0.004152)
   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:        +33.901032
Potential:      -34.980549
External:        +0.000000
XC:             -23.967879
Entropy (-ST):   +0.000000
Local:           +0.088607
SIC:             +0.000000
--------------------------
Free energy:    -24.958788
Extrapolated:   -24.958788

Spin contamination: 0.026179 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47343    1.00000    -23.37095    1.00000
    1    -17.14280    1.00000    -17.69046    1.00000
    2    -14.66362    1.00000    -14.93855    1.00000
    3    -13.58509    1.00000    -13.94820    1.00000
    4    -11.42101    1.00000    -11.61969    1.00000
    5     -9.53841    0.00000    -11.55524    1.00000
    6     -3.40497    0.00000     -4.87048    0.00000
    7     -0.90313    0.00000     -1.97007    1.00000
    8     -0.27963    0.00000     -0.80153    0.00000
    9     -0.10208    0.00000     -0.07477    0.00000
   10      0.27102    0.00000     -0.02806    0.00000
   11      0.44074    0.00000      5.78890    0.00000
   12      0.62105    0.00000      7.24183    0.00000
   13      0.66948    0.00000     12.60347    0.00000
   14      0.68667    0.00000     15.78122    0.00000
   15      0.74040    0.00000     79.08838    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:                                 0.453     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.035     0.035   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.101     0.004   0.0% |
  Communicate from 1D:                       0.021     0.021   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.297     0.297   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7989.863     7.211   0.1% |
 Apply hamiltonian:                          0.039     0.039   0.0% |
 Density:                                    0.027     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.022     0.022   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7972.910    47.888   0.6% |
  Get Search Direction:                    148.684   148.684   1.9% ||
  Inner loop:                             7764.189   280.345   3.5% ||
   Energy and gradients:                   694.481    56.396   0.7% |
    Unitary gradients:                     114.590   114.590   1.4% ||
    e/g grid calculations:                 523.495    49.628   0.6% |
     Apply hamiltonian:                    473.867   473.867   5.9% |-|
   Unitary matrix:                           6.478     6.478   0.1% |
   Update Kohn-Sham energy:               6782.885     0.643   0.0% |
    Density:                               346.089     0.327   0.0% |
     Atomic density matrices:               34.524    34.524   0.4% |
     Mix:                                  259.057   259.057   3.2% ||
     Multipole moments:                      3.380     3.380   0.0% |
     Pseudo density:                        48.801    48.531   0.6% |
      Symmetrize density:                    0.271     0.271   0.0% |
    Hamiltonian:                          6436.152    17.575   0.2% |
     Atomic:                                 2.804     2.764   0.0% |
      XC Correction:                         0.040     0.040   0.0% |
     Calculate atomic Hamiltonians:          4.572     4.572   0.1% |
     Communicate:                          490.452   490.452   6.1% |-|
     Hartree integrate/restrict:           234.104   234.104   2.9% ||
     New Kinetic Energy:                   169.244   169.244   2.1% ||
     Poisson:                             1313.872    44.689   0.6% |
      Communicate from 1D:                 275.960   275.960   3.5% ||
      Communicate from 2D:                 244.027   244.027   3.1% ||
      Communicate to 1D:                   222.934   222.934   2.8% ||
      Communicate to 2D:                   287.155   287.155   3.6% ||
      FFT 1D:                              103.363   103.363   1.3% ||
      FFT 2D:                              135.744   135.744   1.7% ||
     XC 3D grid:                          4176.499  4176.499  52.2% |--------------------|
     vbar:                                  27.031    27.031   0.3% |
  Orthonormalize:                           12.149     0.247   0.0% |
   calc_s_matrix:                            2.088     2.088   0.0% |
   inverse-cholesky:                         2.225     2.225   0.0% |
   projections:                              0.174     0.174   0.0% |
   rotate_psi_s:                             7.415     7.415   0.1% |
 Hamiltonian:                                0.501     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.340     0.340   0.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              9.154     0.055   0.0% |
  calc_h_matrix:                             6.582     0.945   0.0% |
   Apply hamiltonian:                        5.638     5.638   0.1% |
  diagonalize:                               0.403     0.403   0.0% |
  rotate_psi:                                2.114     2.114   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.427     5.427   0.1% |
-------------------------------------------------------------------
Total:                                              7995.771 100.0%

Memory usage: 1.45 GiB
Date: Fri Sep 22 13:06:43 2023
