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

User:   aes38@compute-15
Date:   Thu Sep 28 12:07:32 2023
Arch:   x86_64
Pid:    1177707
CWD:    /users/home/aes38/Rydberg/new/ethylene/Csic
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

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: True,
                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

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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: 188.21 MiB
  Calculator: 56.86 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 30.60 MiB
      Arrays psit_nG: 26.46 MiB
      Eigensolver: 4.13 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 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

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 12:07:40   -31.300185  +0.62  -1.36    +0.0000
iter:   2 12:07:42   -31.947500  -0.38  -1.33    +0.0000
iter:   3 12:07:44   -31.971686  -0.81  -2.53    +0.0000
iter:   4 12:07:46   -31.970103  +0.26  -2.41    +0.0000
iter:   5 12:07:49   -31.962004  +0.64  -2.78    +0.0000
iter:   6 12:07:51   -31.981767  -1.78  -3.10    -0.0000
iter:   7 12:07:53   -31.981896  -3.01  -4.03c   +0.0000
iter:   8 12:07:56   -31.981867c -1.65  -3.71    -0.0000
iter:   9 12:07:58   -31.981661c -1.15  -3.82    +0.0000
iter:  10 12:08:00   -31.981964c -2.95  -4.12c   +0.0000
iter:  11 12:08:03   -31.981969c -4.12  -4.94c   -0.0000
iter:  12 12:08:05   -31.981970c -3.92  -4.75c   +0.0000
iter:  13 12:08:07   -31.981969c -3.40  -4.84c   +0.0000
iter:  14 12:08:09   -31.981970c -5.30  -5.33c   -0.0000
iter:  15 12:08:12   -31.981970c -6.10  -5.79c   -0.0000
iter:  16 12:08:14   -31.981970c -5.62  -5.61c   -0.0000
iter:  17 12:08:16   -31.981970c -5.11  -5.85c   -0.0000
iter:  18 12:08:19   -31.981970c -7.06  -6.23c   -0.0000
iter:  19 12:08:21   -31.981970c -7.80c -6.59c   -0.0000

Occupied states converged after 20 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:08:22   -1.774210     7.7e+00
iter:   2  12:08:23   -1.894365     6.0e+00
iter:   3  12:08:24   -1.971107     9.9e+00
iter:   4  12:08:25   -2.025215     1.8e+01
iter:   5  12:08:26   -1.930158     3.5e+02
iter:   6  12:08:27   -2.079102     2.8e+01
iter:   7  12:08:28   -2.050306     1.7e+02
iter:   8  12:08:29   -2.024697     2.1e+02
iter:   9  12:08:30   -2.087001     1.1e+02
iter:  10  12:08:31   -2.064311     1.8e+02
iter:  11  12:08:32   -2.001253     3.5e+02
iter:  12  12:08:33   -2.103588     7.9e+01
iter:  13  12:08:34   -1.971356     4.4e+02
iter:  14  12:08:35   -2.021392     2.9e+02
iter:  15  12:08:37   -1.701680     1.2e+03
iter:  16  12:08:38   -1.812199     8.5e+02
iter:  17  12:08:39   -0.908217     3.4e+03
iter:  18  12:08:40   -0.892798     3.4e+03
iter:  19  12:08:41   -1.829325     8.6e+02
iter:  20  12:08:42   -1.995044     4.0e+02
iter:  21  12:08:43   -1.738110     1.1e+03
iter:  22  12:08:44   -1.901299     6.8e+02
iter:  23  12:08:45   -2.068014     2.1e+02
iter:  24  12:08:46   -2.052011     2.5e+02
iter:  25  12:08:47   -2.087100     1.5e+02
iter:  26  12:08:48   -2.123920     4.3e+01
iter:  27  12:08:49   -1.886050     6.9e+02
iter:  28  12:08:51   -2.109219     7.7e+01
iter:  29  12:08:52   -2.106088     1.0e+02
iter:  30  12:08:53   -1.912107     6.2e+02
iter:  31  12:08:54   -1.665112     1.3e+03
iter:  32  12:08:55   -2.129891     2.5e+01
iter:  33  12:08:56   -2.139632     5.0e-01
iter:  34  12:08:57   -2.128444     3.4e+01
iter:  35  12:08:58   -1.993127     4.2e+02
iter:  36  12:08:59   -2.140003     2.4e+00
iter:  37  12:09:00   -2.139897     3.1e+00
iter:  38  12:09:01   -2.121252     5.4e+01
iter:  39  12:09:02   -2.126601     3.8e+01
iter:  40  12:09:03   -2.131916     2.4e+01
iter:  41  12:09:04   -2.071843     1.9e+02
iter:  42  12:09:05   -2.129850     3.1e+01
iter:  43  12:09:07   -2.134352     1.9e+01
iter:  44  12:09:08   -2.081564     1.6e+02
iter:  45  12:09:09   -2.073374     1.9e+02
iter:  46  12:09:10   -2.136913     1.1e+01
iter:  47  12:09:11   -2.136880     1.2e+01
iter:  48  12:09:12   -2.134852     1.7e+01
iter:  49  12:09:13   -2.116296     7.0e+01
iter:  50  12:09:14   -2.140029     2.4e+00
iter:  51  12:09:15   -2.139033     5.6e+00
iter:  52  12:09:16   -2.136081     1.4e+01
iter:  53  12:09:17   -2.115676     7.2e+01
iter:  54  12:09:18   -2.138284     6.7e+00
iter:  55  12:09:19   -2.139383     3.9e+00
iter:  56  12:09:20   -2.132798     2.0e+01
iter:  57  12:09:21   -2.136655     1.1e+01
iter:  58  12:09:23   -2.139638     2.7e+00
iter:  59  12:09:24   -2.140497     8.2e-01
iter:  60  12:09:25   -2.140288     1.3e+00
iter:  61  12:09:26   -2.139394     3.2e+00
iter:  62  12:09:27   -2.072378     1.9e+02
iter:  63  12:09:28   -2.138679     4.4e+00
iter:  64  12:09:29   -2.140421     3.8e-01
iter:  65  12:09:30   -2.135600     1.3e+01
iter:  66  12:09:31   -2.126467     3.3e+01
iter:  67  12:09:32   -2.110849     8.0e+01
iter:  68  12:09:33   -2.137289     9.5e-01
iter:  69  12:09:34   -2.138897     1.9e+00
iter:  70  12:09:35   -2.138576     3.6e+00
iter:  71  12:09:36   -2.117996     5.7e+01
iter:  72  12:09:38   -2.135990     8.0e+00
iter:  73  12:09:39   -2.138644     3.7e+00
iter:  74  12:09:40   -2.138176     4.9e+00
iter:  75  12:09:41   -2.107710     9.6e+01
iter:  76  12:09:42   -2.138875     2.8e+00
iter:  77  12:09:43   -2.140082     2.5e-01
iter:  78  12:09:44   -2.139612     1.6e+00
iter:  79  12:09:45   -2.138332     5.5e+00
iter:  80  12:09:46   -2.137350     6.9e+00
iter:  81  12:09:47   -2.139974     3.8e-01
iter:  82  12:09:48   -2.140205     1.2e-01
iter:  83  12:09:49   -2.140089     5.5e-01
iter:  84  12:09:50   -2.135859     1.3e+01
iter:  85  12:09:51   -2.139959     7.9e-01
iter:  86  12:09:52   -2.140232     1.5e-01
iter:  87  12:09:54   -2.140051     6.5e-01
iter:  88  12:09:55   -2.138725     4.4e+00
iter:  89  12:09:56   -2.140032     6.8e-01
iter:  90  12:09:57   -2.140265     5.5e-02
iter:  91  12:09:58   -2.140193     2.2e-01
iter:  92  12:09:59   -2.138741     4.4e+00
iter:  93  12:10:00   -2.140046     6.0e-01
iter:  94  12:10:01   -2.140264     5.9e-02
iter:  95  12:10:02   -2.140224     2.3e-01
iter:  96  12:10:03   -2.140260     2.1e-01
iter:  97  12:10:04   -2.137258     8.6e+00
iter:  98  12:10:05   -2.140300     7.1e-02
iter:  99  12:10:06   -2.140330     9.7e-03
iter: 100  12:10:07   -2.140302     1.2e-01
iter: 101  12:10:08   -2.140254     2.3e-01
iter: 102  12:10:10   -2.140289     1.1e-01
iter: 103  12:10:11   -2.140330     2.1e-02
iter: 104  12:10:12   -2.140316     7.2e-02
iter: 105  12:10:13   -2.140106     6.1e-01
iter: 106  12:10:14   -2.140330     1.9e-02
iter: 107  12:10:15   -2.140334     1.7e-02
iter: 108  12:10:16   -2.140327     3.6e-02
iter: 109  12:10:17   -2.140063     7.7e-01
iter: 110  12:10:18   -2.140328     2.9e-02
iter: 111  12:10:19   -2.140340     1.6e-03
iter: 112  12:10:20   -2.140334     1.8e-02
iter: 113  12:10:21   -2.140320     5.6e-02
iter: 114  12:10:22   -2.140295     1.2e-01
iter: 115  12:10:23   -2.140336     5.5e-03
iter: 116  12:10:24   -2.140337     7.8e-03
iter: 117  12:10:26   -2.140335     1.7e-02
iter: 118  12:10:27   -2.140222     3.2e-01
iter: 119  12:10:28   -2.140330     2.5e-02
iter: 120  12:10:29   -2.140336     8.2e-03
iter: 121  12:10:30   -2.140323     4.2e-02
iter: 122  12:10:31   -2.140308     8.3e-02
iter: 123  12:10:32   -2.140296     1.1e-01
iter: 124  12:10:33   -2.140334     1.6e-03
iter: 125  12:10:34   -2.140335     3.8e-03
iter: 126  12:10:35   -2.140332     1.3e-02
iter: 127  12:10:36   -2.140327     2.0e-02
iter: 128  12:10:37   -2.140299     7.9e-02
iter: 129  12:10:38   -2.140328     4.5e-03
iter: 130  12:10:39   -2.140324     2.4e-02
iter: 131  12:10:40   -2.140318     3.6e-02
iter: 132  12:10:42   -2.140221     2.8e-01
iter: 133  12:10:43   -2.140309     3.1e-02
iter: 134  12:10:44   -2.140315     1.0e-02
iter: 135  12:10:45   -2.140293     5.4e-02
iter: 136  12:10:46   -2.140200     2.8e-01
iter: 137  12:10:47   -2.140026     6.3e-01
iter: 138  12:10:48   -2.140177     3.0e-02
iter: 139  12:10:49   -2.139971     4.5e-01
iter: 140  12:10:50   -2.138937     2.4e+00
iter: 141  12:10:51   -2.137571     4.7e+00
iter: 142  12:10:52   -2.136436     5.9e+00
iter: 143  12:10:53   -2.137790     6.3e-01
iter: 144  12:10:54   -2.138342     2.1e-01
iter: 145  12:10:55   -2.138619     7.8e-01
iter: 146  12:10:56   -2.137641     3.6e+00
iter: 147  12:10:58   -2.111357     7.1e+01
iter: 148  12:10:59   -2.137805     1.8e+00
iter: 149  12:11:00   -2.138804     1.7e-01
iter: 150  12:11:01   -2.135254     1.1e+01
iter: 151  12:11:02   -2.130743     1.7e+01
iter: 152  12:11:03   -2.110754     7.0e+01
iter: 153  12:11:04   -2.130703     9.5e+00
iter: 154  12:11:05   -2.136556     2.2e+00
iter: 155  12:11:06   -2.136913     3.0e+00
iter: 156  12:11:07   -2.116059     5.6e+01
iter: 157  12:11:08   -2.135228     3.8e+00
iter: 158  12:11:09   -2.136892     1.3e+00
iter: 159  12:11:10   -2.136297     3.8e+00
iter: 160  12:11:11   -2.134059     9.4e+00
iter: 161  12:11:12   -2.137525     1.0e+00
iter: 162  12:11:14   -2.137367     9.4e-01
iter: 163  12:11:15   -2.136079     3.8e+00
iter: 164  12:11:16   -2.135721     4.0e+00
iter: 165  12:11:17   -2.132824     1.3e+01
iter: 166  12:11:18   -2.136467     2.5e+00
iter: 167  12:11:19   -2.137434     4.7e-01
iter: 168  12:11:20   -2.136145     4.0e+00
iter: 169  12:11:21   -2.110059     7.6e+01
iter: 170  12:11:22   -2.134988     7.2e+00
iter: 171  12:11:23   -2.137612     7.7e-01
iter: 172  12:11:24   -2.137156     2.2e+00
iter: 173  12:11:25   -2.126878     3.2e+01
iter: 174  12:11:26   -2.136008     4.6e+00
iter: 175  12:11:27   -2.137193     1.5e+00
iter: 176  12:11:28   -2.134287     8.9e+00
iter: 177  12:11:30   -2.133221     9.4e+00
iter: 178  12:11:31   -2.092412     1.1e+02
iter: 179  12:11:32   -2.133222     4.4e+00
iter: 180  12:11:33   -2.135804     2.3e+00
iter: 181  12:11:34   -2.133741     8.8e+00
iter: 182  12:11:35   -2.121561     4.4e+01
iter: 183  12:11:36   -2.132455     8.8e+00
iter: 184  12:11:37   -2.136481     1.4e+00
iter: 185  12:11:38   -2.137409     1.3e+00
iter: 186  12:11:39   -2.134253     1.0e+01
iter: 187  12:11:40   -2.133217     1.3e+01
iter: 188  12:11:41   -2.137810     1.5e+00
iter: 189  12:11:42   -2.138343     6.1e-01
iter: 190  12:11:43   -2.138451     3.7e-01
iter: 191  12:11:45   -2.134245     1.2e+01
iter: 192  12:11:46   -2.138091     1.3e+00
iter: 193  12:11:47   -2.138550     1.5e-01
iter: 194  12:11:48   -2.138469     3.6e-01
iter: 195  12:11:49   -2.136568     5.6e+00
iter: 196  12:11:50   -2.138531     1.4e-01
iter: 197  12:11:51   -2.138584     3.0e-02
iter: 198  12:11:52   -2.138565     1.1e-01
iter: 199  12:11:53   -2.138288     9.3e-01
iter: 200  12:11:54   -2.138389     5.4e-01
iter: 201  12:11:55   -2.138606     1.3e-02
iter: 202  12:11:56   -2.138615     1.3e-02
iter: 203  12:11:57   -2.138615     3.3e-02
iter: 204  12:11:58   -2.138457     4.6e-01
iter: 205  12:11:59   -2.138617     2.5e-02
iter: 206  12:12:00   -2.138627     6.4e-04
iter: 207  12:12:02   -2.138612     4.3e-02
iter: 208  12:12:03   -2.138608     4.7e-02
iter: 209  12:12:04   -2.138441     4.8e-01
iter: 210  12:12:05   -2.138614     2.3e-02
iter: 211  12:12:06   -2.138620     8.2e-03
iter: 212  12:12:07   -2.138575     1.3e-01
iter: 213  12:12:08   -2.138433     5.0e-01
iter: 214  12:12:09   -2.138609     2.8e-02
iter: 215  12:12:10   -2.138621     1.0e-02
iter: 216  12:12:11   -2.138610     4.4e-02
iter: 217  12:12:12   -2.138585     1.2e-01
iter: 218  12:12:13   -2.138624     9.2e-03
iter: 219  12:12:14   -2.138627     2.4e-03
iter: 220  12:12:15   -2.138627     1.5e-03
iter: 221  12:12:17   -2.138603     7.4e-02
iter: 222  12:12:18   -2.138615     3.7e-02
iter: 223  12:12:19   -2.138618     2.5e-02
iter: 224  12:12:20   -2.138625     8.7e-03
iter: 225  12:12:21   -2.138624     1.3e-02
iter: 226  12:12:22   -2.138604     6.7e-02
iter: 227  12:12:23   -2.138627     6.4e-03
iter: 228  12:12:24   -2.138630     5.3e-04
iter: 229  12:12:25   -2.138628     5.2e-03
iter: 230  12:12:26   -2.138627     7.2e-03
iter: 231  12:12:27   -2.138605     6.3e-02
iter: 232  12:12:28   -2.138629     5.5e-04
iter: 233  12:12:29   -2.138629     2.7e-03
iter: 234  12:12:30   -2.138626     8.5e-03
iter: 235  12:12:31   -2.138612     4.6e-02
iter: 236  12:12:33   -2.138627     4.4e-03
iter: 237  12:12:34   -2.138628     1.6e-03
iter: 238  12:12:35   -2.138628     5.5e-03
iter: 239  12:12:36   -2.138612     5.1e-02
iter: 240  12:12:37   -2.138630     4.7e-03
iter: 241  12:12:38   -2.138632     6.0e-04
iter: 242  12:12:39   -2.138632     1.9e-03
iter: 243  12:12:40   -2.138623     2.5e-02
iter: 244  12:12:41   -2.138631     4.2e-03
iter: 245  12:12:42   -2.138632     1.0e-03
iter: 246  12:12:43   -2.138631     2.7e-03
iter: 247  12:12:44   -2.138623     2.8e-02
iter: 248  12:12:45   -2.138610     6.0e-02
iter: 249  12:12:46   -2.138633     6.7e-04
iter: 250  12:12:47   -2.138633     9.0e-04
iter: 251  12:12:49   -2.138632     4.3e-03
iter: 252  12:12:50   -2.138626     2.1e-02
iter: 253  12:12:51   -2.138633     2.1e-03
iter: 254  12:12:52   -2.138634     6.3e-04
iter: 255  12:12:53   -2.138633     2.2e-03
iter: 256  12:12:54   -2.138631     7.9e-03
iter: 257  12:12:55   -2.138615     5.2e-02
iter: 258  12:12:56   -2.138634     6.6e-04
iter: 259  12:12:57   -2.138634     9.9e-05

Unoccupied orbitals converged after 259 iterations

Converged after 19 iterations.

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

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

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

Kinetic:        +32.216286
Potential:      -36.297545
External:        +0.000000
XC:             -27.988861
Entropy (-ST):   +0.000000
Local:           +0.088149
SIC:             +0.000000
--------------------------
Free energy:    -31.981970
Extrapolated:   -31.981970

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.84668    1.00000    -18.84668    1.00000
    1    -14.26035    1.00000    -14.26035    1.00000
    2    -11.53244    1.00000    -11.53244    1.00000
    3    -10.17968    1.00000    -10.17968    1.00000
    4     -8.54692    1.00000     -8.54692    1.00000
    5     -6.77712    1.00000     -6.77712    1.00000
    6     -1.07105    0.00000     -1.07105    0.00000
    7     -0.32726    0.00000     -0.32726    0.00000
    8      0.11881    0.00000      0.11881    0.00000
    9      0.16201    0.00000      0.16201    0.00000
   10      0.35227    0.00000      0.35227    0.00000
   11      0.57164    0.00000      0.57164    0.00000
   12      0.63148    0.00000      0.63148    0.00000
   13      0.71149    0.00000      0.71149    0.00000
   14      0.76007    0.00000      0.76007    0.00000
   15      0.78179    0.00000      0.78178    0.00000

Fermi level: -6.93430

Gap: 1.770 eV
Transition (v -> c):
  (s=1, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=5, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          0.761     0.003   0.0% |
 Atomic:                              0.000     0.000   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.000     0.000   0.0% |
 Communicate:                         0.045     0.045   0.0% |
 Hartree integrate/restrict:          0.053     0.053   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             0.213     0.009   0.0% |
  Communicate from 1D:                0.033     0.033   0.0% |
  Communicate from 2D:                0.069     0.069   0.0% |
  Communicate to 1D:                  0.032     0.032   0.0% |
  Communicate to 2D:                  0.034     0.034   0.0% |
  FFT 1D:                             0.012     0.012   0.0% |
  FFT 2D:                             0.022     0.022   0.0% |
 XC 3D grid:                          0.442     0.442   0.1% |
 vbar:                                0.004     0.004   0.0% |
LCAO initialization:                  0.719     0.371   0.1% |
 LCAO eigensolver:                    0.329     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.318     0.318   0.1% |
  Orbital Layouts:                    0.010     0.010   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
  Sum over cells:                     0.001     0.001   0.0% |
 LCAO to grid:                        0.015     0.015   0.0% |
 Set positions (LCAO WFS):            0.004     0.001   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.002     0.002   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                          321.668     0.257   0.1% |
 Apply hamiltonian:                   0.163     0.163   0.0% |
 Density:                             0.051     0.000   0.0% |
  Atomic density matrices:            0.005     0.005   0.0% |
  Mix:                                0.037     0.037   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.009     0.008   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          320.034    16.973   5.1% |-|
  Apply hamiltonian:                  1.899     1.899   0.6% |
  Density:                            0.919     0.000   0.0% |
   Atomic density matrices:           0.075     0.075   0.0% |
   Mix:                               0.671     0.671   0.2% |
   Multipole moments:                 0.004     0.004   0.0% |
   Pseudo density:                    0.169     0.168   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:             211.105   211.105  64.0% |-------------------------|
  Gradient unoccupied orbitals:      71.527    34.773  10.5% |---|
   Apply hamiltonian:                16.288    16.288   4.9% |-|
   Orthonormalize:                   20.466     0.121   0.0% |
    calc_s_matrix:                    2.396     2.396   0.7% |
    inverse-cholesky:                 1.914     1.914   0.6% |
    projections:                      0.079     0.079   0.0% |
    rotate_psi_s:                    15.955    15.955   4.8% |-|
  Hamiltonian:                       15.981     0.046   0.0% |
   Atomic:                            0.005     0.005   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.007     0.007   0.0% |
   Communicate:                       1.037     1.037   0.3% |
   Hartree integrate/restrict:        0.711     0.711   0.2% |
   New Kinetic Energy:                0.788     0.788   0.2% |
   Poisson:                           3.859     0.130   0.0% |
    Communicate from 1D:              0.735     0.735   0.2% |
    Communicate from 2D:              0.984     0.984   0.3% |
    Communicate to 1D:                0.616     0.616   0.2% |
    Communicate to 2D:                0.782     0.782   0.2% |
    FFT 1D:                           0.243     0.243   0.1% |
    FFT 2D:                           0.370     0.370   0.1% |
   XC 3D grid:                        9.454     9.454   2.9% ||
   vbar:                              0.073     0.073   0.0% |
  Orthonormalize:                     1.627     0.009   0.0% |
   Orthonormalize:                    0.074     0.000   0.0% |
    calc_s_matrix:                    0.009     0.009   0.0% |
    inverse-cholesky:                 0.007     0.007   0.0% |
    projections:                      0.000     0.000   0.0% |
    rotate_psi_s:                     0.058     0.058   0.0% |
   calc_s_matrix:                     0.195     0.195   0.1% |
   inverse-cholesky:                  0.179     0.179   0.1% |
   projections:                       0.006     0.006   0.0% |
   rotate_psi_s:                      1.165     1.165   0.4% |
  projections:                        0.003     0.003   0.0% |
 Hamiltonian:                         0.794     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:                        0.048     0.048   0.0% |
  Hartree integrate/restrict:         0.030     0.030   0.0% |
  New Kinetic Energy:                 0.040     0.040   0.0% |
  Poisson:                            0.201     0.008   0.0% |
   Communicate from 1D:               0.031     0.031   0.0% |
   Communicate from 2D:               0.067     0.067   0.0% |
   Communicate to 1D:                 0.031     0.031   0.0% |
   Communicate to 2D:                 0.033     0.033   0.0% |
   FFT 1D:                            0.012     0.012   0.0% |
   FFT 2D:                            0.019     0.019   0.0% |
  XC 3D grid:                         0.469     0.469   0.1% |
  vbar:                               0.003     0.003   0.0% |
 Subspace diag:                       0.369     0.000   0.0% |
  calc_h_matrix:                      0.308     0.016   0.0% |
   Apply hamiltonian:                 0.292     0.292   0.1% |
  diagonalize:                        0.005     0.005   0.0% |
  rotate_psi:                         0.056     0.056   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                6.634     6.634   2.0% ||
------------------------------------------------------------
Total:                                        329.782 100.0%

Memory usage: 719.64 MiB
Date: Thu Sep 28 12:13:02 2023
