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

User:   aes38@compute-22
Date:   Sat Oct 21 22:53:57 2023
Arch:   x86_64
Pid:    307216
CWD:    /users/home/aes38/Rydberg/new/ethylene/pw/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 327317 (reduced to 163659)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*147*150 grid
  Fine grid: 270*294*300 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 270*294*300 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1219.12 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
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. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: 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: 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: 1219.12 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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 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   135     0.1481
  2. axis:    no     0.000000   21.847084    0.000000   147     0.1486
  3. axis:    no     0.000000    0.000000   22.456465   150     0.1497

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1488

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:57:42   -22.584960  -0.17  -4.77c   +0.0000          19
iter:   2 22:58:37   -22.759755  -0.37  -4.98c   +0.0000           9
iter:   3 22:59:45   -22.691880  +0.02  -3.48    +0.0000          11
iter:   4 23:01:11   -22.575119  +0.25  -4.32c   +0.0000          14
iter:   5 23:02:24   -22.648887  +0.23  -3.81    +0.0000          12
iter:   6 23:03:25   -22.907694  +0.05  -4.23c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   7 23:04:33   -22.710746  -0.71  -3.89    -0.0000           5
iter:   8 23:05:16   -22.828210  -1.22  -4.54c   -0.0000           7
iter:   9 23:06:05   -22.878627  -0.83  -4.02c   -0.0000           8
iter:  10 23:07:06   -22.907610  -0.59  -2.89    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  11 23:07:55   -24.777239  -1.46  -3.89    -0.0000           3
iter:  12 23:08:19   -24.828516  -1.15  -5.14c   -0.0000           4
iter:  13 23:08:44   -24.820810  -0.96  -5.16c   -0.0000           4
iter:  14 23:09:02   -24.852036  -2.26  -4.37c   -0.0000           3
iter:  15 23:09:15   -24.853464  -2.44  -4.04c   -0.0000           2
iter:  16 23:09:33   -24.857174c -2.77  -4.14c   -0.0000           3
iter:  17 23:09:52   -24.856206c -2.24  -4.43c   -0.0000           3
iter:  18 23:10:10   -24.857879c -3.36  -4.97c   -0.0000           3
iter:  19 23:10:23   -24.858037c -3.90  -4.95c   -0.0000           2
iter:  20 23:10:35   -24.858125c -4.01  -4.85c   -0.0000           2
iter:  21 23:10:47   -24.858167c -4.33  -4.69c   -0.0000           2
iter:  22 23:10:59   -24.858146c -3.91  -4.72c   -0.0000           2
iter:  23 23:11:12   -24.858184c -5.56  -5.46c   -0.0000           2
iter:  24 23:11:18   -24.858184c -6.01c -4.80c   -0.0000           1

Occupied states converged after 41 e/g evaluations
Unoccupied states are not converged.

Converged after 24 iterations.

Dipole moment: (0.000028, 0.000002, -0.000001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.150585)
   1 C  ( 0.000000,  0.000000, -0.150585)
   2 H  ( 0.000000,  0.000000,  0.005968)
   3 H  ( 0.000000,  0.000000,  0.005968)
   4 H  ( 0.000000,  0.000000,  0.005968)
   5 H  ( 0.000000,  0.000000,  0.005968)

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

Kinetic:        +33.766101
Potential:      -34.807445
External:        +0.000000
XC:             -23.854596
Entropy (-ST):   +0.000000
Local:           +0.037756
SIC:             +0.000000
--------------------------
Free energy:    -24.858184
Extrapolated:   -24.858184

Spin contamination: 0.952676 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.52037    1.00000    -23.35303    1.00000
    1    -17.28242    1.00000    -17.58764    1.00000
    2    -14.75081    1.00000    -14.88067    1.00000
    3    -13.70533    1.00000    -13.85311    1.00000
    4    -11.52368    1.00000    -11.54481    1.00000
    5     -9.61075    0.00000    -11.51089    1.00000
    6     -3.54112    0.00000     -4.73348    0.00000
    7     -1.90765    1.00000     -0.87783    0.00000
    8     -1.06283    0.00000     -0.20986    0.00000
    9     -0.89801    0.00000     -0.02386    0.00000
   10     -0.20877    0.00000      0.00742    0.00000
   11     -0.16670    0.00000      0.21699    0.00000
   12     -0.01140    0.00000      0.27211    0.00000
   13      0.27142    0.00000      0.33900    0.00000
   14      0.27646    0.00000      0.34977    0.00000
   15      0.27763    0.00000      0.55833    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.724     2.724   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.778     0.157   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.125     0.125   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.445     2.445   0.2% |
PWDescriptor:                                0.569     0.569   0.1% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1035.508     0.129   0.0% |
 Apply H:                                    0.536     0.535   0.1% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.730     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       2.269     2.269   0.2% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.458     0.458   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1028.207     0.516   0.0% |
  Get Search Direction:                      1.139     1.139   0.1% |
  Inner loop:                             1026.345     1.896   0.2% |
   Energy and gradients:                    93.225     0.104   0.0% |
    Unitary gradients:                       0.337     0.337   0.0% |
    e/g grid calculations:                  92.785     1.235   0.1% |
     Apply H:                               91.550    91.305   8.7% |--|
      HMM T:                                 0.245     0.245   0.0% |
   Unitary matrix:                           0.061     0.061   0.0% |
   Update Kohn-Sham energy:                931.163     0.760   0.1% |
    Density:                               457.280     0.005   0.0% |
     Atomic density matrices:                0.170     0.170   0.0% |
     Mix:                                  382.557   382.557  36.5% |--------------|
     Multipole moments:                      0.112     0.112   0.0% |
     Pseudo density:                        74.437    74.433   7.1% |--|
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           473.123    26.583   2.5% ||
     Atomic:                                 0.040     0.040   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         20.507    20.507   2.0% ||
     Communicate:                            7.888     7.888   0.8% |
     New Kinetic Energy:                     0.171     0.171   0.0% |
     Poisson:                                0.847     0.847   0.1% |
     XC 3D grid:                           417.086   417.086  39.8% |---------------|
  Orthonormalize:                            0.207     0.006   0.0% |
   calc_s_matrix:                            0.020     0.020   0.0% |
   inverse-cholesky:                         0.010     0.010   0.0% |
   projections:                              0.142     0.142   0.0% |
   rotate_psi_s:                             0.028     0.028   0.0% |
 Hamiltonian:                                2.813     0.159   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.125     0.125   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.002     0.002   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.477     2.477   0.2% |
 Orthonormalize:                             0.010     0.000   0.0% |
  Orthonormalize:                            0.010     0.001   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.077     0.001   0.0% |
  calc_h_matrix:                             1.071     0.003   0.0% |
   Apply H:                                  1.068     1.065   0.1% |
    HMM T:                                   0.003     0.003   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.002     0.002   0.0% |
 projections:                                0.006     0.006   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.649     6.649   0.6% |
-------------------------------------------------------------------
Total:                                              1048.229 100.0%

Memory usage: 1.64 GiB
Date: Sat Oct 21 23:11:25 2023
