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

User:   aes38@compute-18
Date:   Wed Aug  9 01:16:43 2023
Arch:   x86_64
Pid:    212350
CWD:    /users/home/aes38/Rydberg/new/ethylene/reallcao/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Reading from mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: lcao
  nbands: nao
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: float
 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 460.62 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 170.89 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 10.30 MiB
      C [qnM]: 0.05 MiB
      S, T [2 x qmm]: 0.10 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 10.15 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 80
Number of valence electrons: 12
Bands to converge: occupied

... initialized

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
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       /      |                                                |  
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 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 01:17:47   -23.937084  -7.25c -4.77c   -0.0000
iter:   2 01:17:59   -23.937084  -7.62c -4.27c   -0.0000
iter:   3 01:18:13   -23.937084c -7.40c -4.60c   -0.0000

Occupied states converged after 4 e/g evaluations

Converged after 3 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, -0.157869)
   1 C  ( 0.000000,  0.000000, -0.157869)
   2 H  ( 0.000000,  0.000000,  0.006423)
   3 H  ( 0.000000,  0.000000,  0.006422)
   4 H  ( 0.000000,  0.000000,  0.006422)
   5 H  ( 0.000000,  0.000000,  0.006423)

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

Kinetic:        +34.021571
Potential:      -34.384166
External:        +0.000000
XC:             -23.616158
Entropy (-ST):   +0.000000
Local:           +0.041669
SIC:             +0.000000
--------------------------
Free energy:    -23.937084
Extrapolated:   -23.937084

Spin contamination: 0.978448 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.08922    1.00000    -23.91327    1.00000
    1    -17.71018    1.00000    -18.05266    1.00000
    2    -15.27540    1.00000    -15.44124    1.00000
    3    -14.11047    1.00000    -14.30282    1.00000
    4    -12.00053    1.00000    -12.03728    1.00000
    5    -10.18498    0.00000    -12.00031    1.00000
    6     -4.06993    0.00000     -5.52583    0.00000
    7     -1.95293    0.00000     -1.49249    0.00000
    8     -1.49913    1.00000     -0.79001    0.00000
    9     -1.36176    0.00000     -0.61361    0.00000
   10     -0.23644    0.00000      0.11233    0.00000
   11     -0.04748    0.00000      0.79083    0.00000
   12     -0.02543    0.00000      0.89502    0.00000
   13      0.98588    0.00000      1.02340    0.00000
   14      1.06258    0.00000      1.72128    0.00000
   15      1.23027    0.00000      1.73977    0.00000
   16      1.25324    0.00000      2.12496    0.00000
   17      1.62747    0.00000      2.20452    0.00000
   18      2.13325    0.00000      2.63034    0.00000
   19      2.26114    0.00000      2.81002    0.00000
   20      2.28606    0.00000      2.98141    0.00000
   21      3.13006    0.00000      3.03654    0.00000
   22      3.91535    0.00000      4.21200    0.00000
   23      5.27074    0.00000      5.60759    0.00000
   24      5.56159    0.00000      6.05802    0.00000
   25      5.80317    0.00000      6.21211    0.00000
   26      6.56606    0.00000      6.60334    0.00000
   27      6.58635    0.00000      7.27373    0.00000
   28      7.34675    0.00000      7.70678    0.00000
   29      8.65933    0.00000      8.74239    0.00000
   30      8.85009    0.00000      8.77201    0.00000
   31      9.09692    0.00000      9.54534    0.00000
   32      9.40250    0.00000      9.55598    0.00000
   33      9.98775    0.00000      9.90503    0.00000
   34     10.25037    0.00000     10.39094    0.00000
   35     10.37969    0.00000     10.48668    0.00000
   36     10.55342    0.00000     10.81825    0.00000
   37     10.76735    0.00000     11.00948    0.00000
   38     10.92736    0.00000     11.11456    0.00000
   39     11.31171    0.00000     11.25032    0.00000
   40     12.26827    0.00000     12.52397    0.00000
   41     12.70287    0.00000     12.85702    0.00000
   42     13.91196    0.00000     13.78782    0.00000
   43     14.65377    0.00000     13.86268    0.00000
   44     15.22494    0.00000     15.59917    0.00000
   45     15.69522    0.00000     15.87400    0.00000
   46     15.86774    0.00000     15.99715    0.00000
   47     17.91629    0.00000     18.02650    0.00000
   48     20.22558    0.00000     19.40144    0.00000
   49     22.23406    0.00000     22.14697    0.00000
   50     23.07228    0.00000     23.20620    0.00000
   51     25.33958    0.00000     25.52270    0.00000
   52     28.72407    0.00000     28.36418    0.00000
   53     29.21574    0.00000     28.68637    0.00000
   54     29.61934    0.00000     29.44230    0.00000
   55     30.32445    0.00000     29.78384    0.00000
   56     32.63292    0.00000     32.18977    0.00000
   57     33.07700    0.00000     33.00354    0.00000
   58     35.83646    0.00000     36.00575    0.00000
   59     37.70512    0.00000     37.29808    0.00000
   60     38.20504    0.00000     37.85504    0.00000
   61     39.04182    0.00000     38.10857    0.00000
   62     39.25403    0.00000     38.82041    0.00000
   63     39.74145    0.00000     39.09312    0.00000
   64     41.27397    0.00000     41.36198    0.00000
   65     44.53665    0.00000     44.30075    0.00000
   66     44.78848    0.00000     44.54011    0.00000
   67     45.46778    0.00000     45.51684    0.00000
   68     45.63865    0.00000     45.66193    0.00000
   69     46.03598    0.00000     45.66666    0.00000
   70     51.22928    0.00000     50.77873    0.00000
   71     52.01865    0.00000     51.28958    0.00000
   72     53.67408    0.00000     53.13140    0.00000
   73     57.59547    0.00000     57.54010    0.00000
   74     59.77476    0.00000     59.91441    0.00000
   75     60.65036    0.00000     60.72493    0.00000
   76     62.33917    0.00000     62.33174    0.00000
   77     62.95340    0.00000     62.96651    0.00000
   78     75.13464    0.00000     74.98366    0.00000
   79     77.01921    0.00000     76.91100    0.00000

Fermi level: inf

