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

User:   aes38@compute-79
Date:   Fri Sep 22 10:53:21 2023
Arch:   x86_64
Pid:    3081147
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/eighthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 189.30 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

Input parameters:
  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. 1. 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: 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.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.87 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 10:53:35   -22.786805  +0.18  -0.91    -0.0000           1
iter:   2 10:53:40   -22.915988  -0.11  -4.00c   +0.0000           3
iter:   3 10:53:43   -23.124905  -0.89  -3.86    +0.0000           3
iter:   4 10:53:45   -23.174406  -0.99  -4.15c   +0.0000           3
iter:   5 10:53:49   -23.269595  +0.06  -2.86    +0.0000           7
iter:   6 10:53:52   -23.056943  +1.64  -5.08c   +0.0000           5
iter:   7 10:53:55   -23.211871  +1.72  -3.91    +0.0000           5
iter:   8 10:53:59   -23.395202  +1.46  -3.70    +0.0000           6
iter:   9 10:54:03   -23.530954  +0.00  -4.40c   +0.0000           6
iter:  10 10:54:07   -23.534678  +0.64  -3.20    +0.0000           7
iter:  11 10:54:11   -23.516557  +1.03  -4.11c   +0.0000           6
iter:  12 10:54:15   -23.555796  +0.31  -4.58c   +0.0000           6
iter:  13 10:54:18   -23.570587  -0.84  -4.46c   +0.0000           6
iter:  14 10:54:21   -23.568238  +0.18  -3.59    +0.0000           5
iter:  15 10:54:26   -23.552430  +0.76  -4.56c   +0.0000           7
iter:  16 10:54:29   -23.573549  +0.07  -4.54c   +0.0000           6
iter:  17 10:54:33   -23.578041  -0.34  -4.27c   +0.0000           5
iter:  18 10:54:36   -23.580558  -0.62  -3.60    +0.0000           5
iter:  19 10:54:39   -23.575429c +0.21  -4.83c   +0.0000           5
iter:  20 10:54:42   -23.581112c -0.53  -4.41c   +0.0000           4
iter:  21 10:54:45   -23.582267  -1.04  -4.41c   +0.0000           5
iter:  22 10:54:48   -23.582412c -0.98  -4.60c   +0.0000           5
iter:  23 10:54:51   -23.580634c -0.24  -4.40c   +0.0000           5
iter:  24 10:54:54   -23.581911c -0.54  -3.99    +0.0000           4
iter:  25 10:54:56   -23.583062c -1.47  -4.87c   +0.0000           4
iter:  26 10:54:58   -23.583267c -2.24  -2.67    +0.0000           3
iter:  27 10:55:02   -23.583203c -1.36  -4.86c   +0.0000           5
iter:  28 10:55:05   -23.582576c -0.65  -4.04c   +0.0000           5
iter:  29 10:55:08   -23.582689c -0.66  -3.54    +0.0000           5
iter:  30 10:55:13   -23.565853  +0.20  -4.48c   +0.0000           9
iter:  31 10:55:17   -23.580296  -0.01  -2.93    +0.0000           6
iter:  32 10:55:22   -23.552953  +0.87  -4.80c   +0.0000           7
iter:  33 10:55:26   -23.440738  +1.42  -4.67c   +0.0000           8
iter:  34 10:55:32   -23.580561  -0.59  -4.37c   +0.0000           9
iter:  35 10:55:38   -23.554006  +0.46  -3.92    +0.0000          10
iter:  36 10:55:45   -22.798099  -0.02  -3.11    +0.0000           6
iter:  37 10:55:53   -22.720272  +1.61  -2.72    -0.0000          13
iter:  38 10:55:59   -22.571719  +1.19  -1.84    -0.0000          10
iter:  39 10:56:09   -22.676355  +1.07  -1.78    +0.0000          10
iter:  40 10:56:16   -22.870547  +0.54  -0.93    -0.0000           1
iter:  41 10:56:26   -22.913087  -0.99  -3.09    +0.0000           9
iter:  42 10:56:33   -22.904964  +0.79  -4.17c   +0.0000          11
iter:  43 10:56:37   -22.934224  +0.65  -3.39    +0.0000           6
iter:  44 10:56:45   -22.695054  +1.75  -4.48c   -0.0000          12
iter:  45 10:56:51   -22.861169  +1.09  -2.02    -0.0000          10
iter:  46 10:56:57   -22.991221  +0.65  -4.10c   +0.0000           7
iter:  47 10:57:04   -22.907018  +1.02  -4.20c   +0.0000          12
iter:  48 10:57:08   -23.000967  +0.43  -4.25c   +0.0000           6
iter:  49 10:57:12   -23.069219  -0.12  -3.39    +0.0000           6
iter:  50 10:57:15   -22.905545  +1.66  -3.89    +0.0000           6
iter:  51 10:57:20   -23.093951  +0.70  -4.86c   +0.0000           7
iter:  52 10:57:24   -23.111842  +0.24  -5.04c   +0.0000           7
iter:  53 10:57:28   -23.111833  +0.30  -5.32c   +0.0000           6
iter:  54 10:57:32   -23.040018  +1.29  -5.30c   -0.0000           7
iter:  55 10:57:36   -23.119999  +0.57  -5.27c   -0.0000           7
iter:  56 10:57:40   -23.126281  +0.61  -5.22c   -0.0000           7
iter:  57 10:57:45   -23.125242  +0.81  -4.69c   +0.0000           7
iter:  58 10:57:50   -22.839620  +1.90  -4.66c   -0.0000           9
iter:  59 10:57:55   -23.089063  +1.29  -4.84c   -0.0000           8
iter:  60 10:58:00   -23.160974  +0.75  -4.88c   -0.0000           9
iter:  61 10:58:06   -23.144242  +1.11  -5.48c   -0.0000           9
iter:  62 10:58:11   -22.725409  +2.06  -4.89c   -0.0000          10
iter:  63 10:58:18   -10.523649  +3.47  -4.81c   +0.0000           6
iter:  64 10:58:21     1.369646  +3.76  -4.33c   +0.0000           6
iter:  65 10:58:27     0.890891  +3.55  -5.26c   +0.0000           8
iter:  66 10:58:41   -20.978276  +2.61  -4.65c   +0.0000          23
iter:  67 10:58:57   -21.716370  +2.36  -4.70c   +0.0000          26
iter:  68 10:59:07   -20.947874  +2.62  -4.95c   +0.0000          18
iter:  69 10:59:13   -22.685910  +1.08  -1.83    +0.0000          10
iter:  70 10:59:22   -22.754046  +0.26  -3.92    -0.0000           6
iter:  71 10:59:26   -22.652935  +1.54  -4.24c   +0.0000           7
iter:  72 10:59:30   -22.707597  +1.51  -4.25c   +0.0000           6
iter:  73 10:59:35   -21.800219  +2.28  -4.63c   +0.0000           9
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iter: 992 11:52:03   -23.583497c -7.01  -5.33c   -0.0000           1
iter: 993 11:52:05   -23.583497c -6.48  -5.44c   -0.0000           2
iter: 994 11:52:06   -23.583496c -5.00  -5.15c   -0.0000           2
iter: 995 11:52:10   -23.583458c -2.23  -4.41c   -0.0000           6
iter: 996 11:52:18   -23.498487  +1.11  -4.64c   -0.0000          13
iter: 997 11:52:25   -23.583492  -3.21  -4.27c   -0.0000          13
iter: 998 11:52:27   -23.583493  -3.25  -5.22c   -0.0000           2
iter: 999 11:52:31   -23.582990c -1.11  -4.64c   -0.0000           7
iter:1000 11:52:35   -23.583476c -2.50  -4.14c   -0.0000           6

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


