
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-85
Date:   Thu Sep 28 23:52:11 2023
Arch:   x86_64
Pid:    2094688
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 416.02 MiB
  Calculator: 263.47 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 75.93 MiB
      Arrays: 68.17 MiB
      XC: 7.71 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 95.16 MiB
      Arrays psit_nG: 82.25 MiB
      Eigensolver: 12.85 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

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

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 23:54:10   -34.877974  +0.72  -1.90    +0.0000
iter:   2 23:54:52   -35.529080  +0.33  -1.67    -0.0000
iter:   3 23:55:38   -35.499323  +1.06  -2.44    +0.0000
iter:   4 23:56:21   -35.560453  +0.04  -2.99    +0.0000
iter:   5 23:57:08   -35.566821  -1.03  -3.25    +0.0000
iter:   6 23:57:56   -35.567728  -1.35  -3.21    +0.0000
iter:   7 23:58:41   -35.564774c -0.12  -3.43    -0.0000
iter:   8 23:59:30   -35.568104c -1.81  -3.91    -0.0000
iter:   9 00:00:17   -35.568182c -3.41  -4.29c   -0.0000
iter:  10 00:01:00   -35.568189c -3.01  -4.18c   -0.0000
iter:  11 00:01:47   -35.568190c -2.87  -4.34c   +0.0000
iter:  12 00:02:32   -35.568187c -2.68  -4.79c   +0.0000
iter:  13 00:03:17   -35.568196c -4.73  -5.09c   -0.0000
iter:  14 00:04:04   -35.568197c -5.89  -5.66c   -0.0000
iter:  15 00:04:52   -35.568197c -5.20  -5.20c   -0.0000
iter:  16 00:05:41   -35.568196c -4.32  -5.60c   +0.0000
iter:  17 00:06:25   -35.568197c -6.26  -6.00c   -0.0000
iter:  18 00:06:57   -35.568197c -7.31  -6.60c   -0.0000
iter:  19 00:07:29   -35.568197c -7.60c -6.39c   -0.0000

Occupied states converged after 20 e/g evaluations
Unoccupied states are not converged.

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:        +31.961487
Potential:      -35.805377
External:        +0.000000
XC:             -31.817739
Entropy (-ST):   +0.000000
Local:           +0.093432
SIC:             +0.000000
--------------------------
Free energy:    -35.568197
Extrapolated:   -35.568197

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.27653    1.00000    -19.27653    1.00000
    1    -14.63387    1.00000    -14.63387    1.00000
    2    -11.74654    1.00000    -11.74654    1.00000
    3    -10.32036    1.00000    -10.32036    1.00000
    4     -8.78869    1.00000     -8.78869    1.00000
    5     -6.75480    1.00000     -6.75480    1.00000
    6     -0.22560    0.00000     -0.22560    0.00000
    7      2.94232    0.00000      2.94232    0.00000
    8      3.57437    0.00000      3.57437    0.00000
    9      4.08473    0.00000      4.08473    0.00000
   10      6.47111    0.00000      6.47111    0.00000
   11      8.95997    0.00000      8.95997    0.00000
   12      9.37651    0.00000      9.37651    0.00000
   13     10.07996    0.00000     10.07996    0.00000
   14     10.47570    0.00000     10.47570    0.00000
   15     11.21472    0.00000     11.21472    0.00000

Fermi level: -3.57659

Gap: 6.529 eV
Transition (v -> c):
  (s=1, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                         19.150     0.007   0.0% |
 Atomic:                              0.001     0.001   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.001     0.001   0.0% |
 Communicate:                         0.618     0.618   0.1% |
 Hartree integrate/restrict:          0.261     0.261   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             1.088     0.057   0.0% |
  Communicate from 1D:                0.174     0.174   0.0% |
  Communicate from 2D:                0.154     0.154   0.0% |
  Communicate to 1D:                  0.136     0.136   0.0% |
  Communicate to 2D:                  0.231     0.231   0.0% |
  FFT 1D:                             0.124     0.124   0.0% |
  FFT 2D:                             0.213     0.213   0.0% |
 XC 3D grid:                         17.146    17.146   1.8% ||
 vbar:                                0.028     0.028   0.0% |
LCAO initialization:                  0.645     0.287   0.0% |
 LCAO eigensolver:                    0.208     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.020     0.020   0.0% |
  Orbital Layouts:                    0.154     0.154   0.0% |
  Potential matrix:                   0.034     0.034   0.0% |
 LCAO to grid:                        0.080     0.080   0.0% |
 Set positions (LCAO WFS):            0.070     0.066   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:                             0.001     0.001   0.0% |
  mktci:                              0.002     0.002   0.0% |
SCF-cycle:                          916.051     1.561   0.2% |
 Apply hamiltonian:                  12.853    12.853   1.4% ||
 Density:                             0.356     0.000   0.0% |
  Atomic density matrices:            0.072     0.072   0.0% |
  Mix:                                0.221     0.221   0.0% |
  Multipole moments:                  0.013     0.013   0.0% |
  Pseudo density:                     0.051     0.051   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          877.354    26.434   2.8% ||
  Apply hamiltonian:                187.232   187.232  19.7% |-------|
  Density:                            8.773     0.001   0.0% |
   Atomic density matrices:           0.508     0.508   0.1% |
   Mix:                               6.981     6.981   0.7% |
   Multipole moments:                 0.301     0.301   0.0% |
   Pseudo density:                    0.982     0.981   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:             192.044   192.044  20.2% |-------|
  Hamiltonian:                      458.636     0.196   0.0% |
   Atomic:                            0.006     0.006   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.013     0.013   0.0% |
   Communicate:                       5.814     5.814   0.6% |
   Hartree integrate/restrict:        3.999     3.999   0.4% |
   New Kinetic Energy:               11.846    11.846   1.2% |
   Poisson:                          20.022     0.915   0.1% |
    Communicate from 1D:              3.187     3.187   0.3% |
    Communicate from 2D:              3.124     3.124   0.3% |
    Communicate to 1D:                2.711     2.711   0.3% |
    Communicate to 2D:                3.602     3.602   0.4% |
    FFT 1D:                           2.506     2.506   0.3% |
    FFT 2D:                           3.977     3.977   0.4% |
   XC 3D grid:                      416.281   416.281  43.8% |-----------------|
   vbar:                              0.460     0.460   0.0% |
  Orthonormalize:                     4.166     0.020   0.0% |
   Orthonormalize:                    0.180     0.000   0.0% |
    calc_s_matrix:                    0.037     0.037   0.0% |
    inverse-cholesky:                 0.025     0.025   0.0% |
    projections:                      0.014     0.014   0.0% |
    rotate_psi_s:                     0.104     0.104   0.0% |
   calc_s_matrix:                     0.808     0.808   0.1% |
   inverse-cholesky:                  1.536     1.536   0.2% |
   projections:                       0.032     0.032   0.0% |
   rotate_psi_s:                      1.590     1.590   0.2% |
  projections:                        0.069     0.069   0.0% |
 Hamiltonian:                        17.242     0.003   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:                        0.266     0.266   0.0% |
  Hartree integrate/restrict:         0.184     0.184   0.0% |
  New Kinetic Energy:                 0.424     0.424   0.0% |
  Poisson:                            0.888     0.032   0.0% |
   Communicate from 1D:               0.190     0.190   0.0% |
   Communicate from 2D:               0.104     0.104   0.0% |
   Communicate to 1D:                 0.131     0.131   0.0% |
   Communicate to 2D:                 0.141     0.141   0.0% |
   FFT 1D:                            0.134     0.134   0.0% |
   FFT 2D:                            0.157     0.157   0.0% |
  XC 3D grid:                        15.452    15.452   1.6% ||
  vbar:                               0.024     0.024   0.0% |
 Subspace diag:                       6.684     0.000   0.0% |
  calc_h_matrix:                      6.566     0.077   0.0% |
   Apply hamiltonian:                 6.488     6.488   0.7% |
  diagonalize:                        0.019     0.019   0.0% |
  rotate_psi:                         0.099     0.099   0.0% |
 projections:                         0.001     0.001   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               15.001    15.001   1.6% ||
------------------------------------------------------------
Total:                                        950.847 100.0%

Memory usage: 1.91 GiB
Date: Fri Sep 29 00:08:02 2023
