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

User:   aes38@compute-62
Date:   Mon Oct  2 15:13:57 2023
Arch:   x86_64
Pid:    2089268
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/eighthext
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/eighthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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: 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 

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

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: 183.73 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

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

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: 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.)

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

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 

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: 247.30 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 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 15:14:28   -27.221888  -0.36  -3.96    -2.0000           7
iter:   2 15:14:35   -27.236312  +0.11  -3.34    -2.0000           5
iter:   3 15:14:44   -27.224272  +0.79  -4.90c   -2.0000           6
iter:   4 15:14:52   -27.231199  +0.11  -4.13c   -2.0000           5
iter:   5 15:15:02   -27.240467  -0.42  -5.12c   -2.0000           6
iter:   6 15:15:09   -27.242634  -0.48  -2.77    -2.0000           4
iter:   7 15:15:16   -27.242268c -0.54  -4.73c   -2.0000           5
iter:   8 15:15:24   -27.243219c -0.60  -4.33c   -2.0000           5
iter:   9 15:15:31   -27.244281c -0.46  -4.55c   -2.0000           5
iter:  10 15:15:40   -27.242494c -0.28  -5.01c   -2.0000           6
iter:  11 15:15:48   -27.243644c -0.61  -4.25c   -2.0000           5
iter:  12 15:15:55   -27.245139c -0.67  -4.69c   -2.0000           5
iter:  13 15:16:01   -27.244184c -0.51  -2.97    -2.0000           4
iter:  14 15:16:08   -27.245038c -0.73  -2.93    -2.0000           4
iter:  15 15:16:14   -27.245464c -0.76  -2.75    -2.0000           4
iter:  16 15:16:21   -27.246205c -0.82  -4.04c   -2.0000           5
iter:  17 15:16:27   -27.246068c -0.67  -3.30    -2.0000           4
iter:  18 15:16:33   -27.246113c -0.83  -3.37    -2.0000           4
iter:  19 15:16:37   -27.246516c -0.83  -3.93    -2.0000           2
iter:  20 15:16:43   -27.245978c -0.74  -3.16    -2.0000           4
iter:  21 15:16:49   -27.246495c -0.67  -3.42    -2.0000           4
iter:  22 15:16:58   -27.245522c -0.54  -2.85    -2.0000           6
iter:  23 15:17:04   -27.246693c -0.93  -2.81    -2.0000           4
iter:  24 15:17:11   -27.247174c -0.64  -3.27    -2.0000           4
iter:  25 15:17:17   -27.246930c -0.86  -3.50    -2.0000           4
iter:  26 15:17:22   -27.246998c -1.07  -3.79    -2.0000           3
iter:  27 15:17:28   -27.246593c -0.08  -3.26    -2.0000           4
iter:  28 15:17:31   -27.245832c -0.65  -4.14c   -2.0000           2
iter:  29 15:17:36   -27.246425c -0.98  -3.16    -2.0000           3
iter:  30 15:17:40   -27.246791c -1.13  -3.79    -2.0000           3
iter:  31 15:17:47   -27.246555c -1.12  -3.32    -2.0000           4
iter:  32 15:17:54   -27.245205c -0.66  -2.60    -2.0000           5
iter:  33 15:17:57   -27.245038c -0.40  -3.88    -2.0000           2
iter:  34 15:18:03   -27.245112c -0.21  -3.65    -2.0000           4
iter:  35 15:18:10   -27.245150c -0.69  -4.10c   -2.0000           4
iter:  36 15:18:14   -27.245736c -0.94  -4.02c   -2.0000           3
iter:  37 15:18:17   -27.246309c +0.02  -3.97    -2.0000           2
iter:  38 15:18:26   -27.246201c -0.65  -4.94c   -2.0000           6
iter:  39 15:18:30   -27.246292c -1.09  -3.98    -2.0000           2
iter:  40 15:18:31   -27.246260c -1.09  -4.56c   -2.0000           1
iter:  41 15:18:38   -27.246192c -0.79  -3.31    -2.0000           4
iter:  42 15:18:43   -27.246125c -0.98  -4.15c   -2.0000           3
iter:  43 15:18:45   -27.246155c -1.29  -4.95c   -2.0000           1
iter:  44 15:18:51   -27.246228c -1.29  -3.73    -2.0000           4
iter:  45 15:18:56   -27.246203c -1.09  -4.25c   -2.0000           2
iter:  46 15:19:02   -27.246179c -1.33  -3.80    -2.0000           4
iter:  47 15:19:06   -27.246162c -1.20  -4.67c   -2.0000           2
iter:  48 15:19:10   -27.246019c -1.06  -3.76    -2.0000           3
iter:  49 15:19:16   -27.245986c -1.28  -3.33    -2.0000           4
iter:  50 15:19:20   -27.245888c -0.51  -4.15c   -2.0000           2
iter:  51 15:19:24   -27.245638c -0.82  -3.94    -2.0000           3
iter:  52 15:19:26   -27.245766c -1.19  -5.12c   -2.0000           1
iter:  53 15:19:28   -27.245982c -1.50  -5.00c   -2.0000           1
iter:  54 15:19:31   -27.245838c -1.20  -4.13c   -2.0000           2
iter:  55 15:19:37   -27.245628c -1.21  -3.55    -2.0000           4
iter:  56 15:19:42   -27.245347c -1.12  -4.15c   -2.0000           3
iter:  57 15:19:48   -27.244936c -0.96  -3.59    -2.0000           4
iter:  58 15:19:56   -27.244287c -0.78  -3.57    -2.0000           5
iter:  59 15:20:00   -27.244683c -0.76  -3.97    -2.0000           3
iter:  60 15:20:08   -27.244939c -0.76  -4.00    -2.0000           5
iter:  61 15:20:11   -27.245561c -0.94  -4.35c   -2.0000           2
iter:  62 15:20:16   -27.245836c -0.84  -3.37    -2.0000           3
iter:  63 15:20:19   -27.245865c -0.99  -4.16c   -2.0000           2
iter:  64 15:20:24   -27.246051c -1.19  -3.19    -2.0000           3
iter:  65 15:20:27   -27.246026c -0.91  -4.38c   -2.0000           2
iter:  66 15:20:32   -27.245844c -0.87  -3.54    -2.0000           3
iter:  67 15:20:35   -27.245766c -0.60  -4.19c   -2.0000           2
iter:  68 15:20:37   -27.245790c -1.10  -4.95c   -2.0000           1
iter:  69 15:20:39   -27.245919c -1.51  -5.34c   -2.0000           1
iter:  70 15:20:43   -27.245998c -1.33  -3.23    -2.0000           3
iter:  71 15:20:49   -27.245991c -1.22  -3.03    -2.0000           4
iter:  72 15:20:53   -27.245957c -1.44  -4.79c   -2.0000           2
iter:  73 15:20:56   -27.245916c -1.32  -4.58c   -2.0000           2
iter:  74 15:21:02   -27.245709c -0.86  -3.71    -2.0000           4
iter:  75 15:21:05   -27.245438c -1.07  -4.35c   -2.0000           2
iter:  76 15:21:07   -27.245615c -1.28  -5.27c   -2.0000           1
iter:  77 15:21:17   -27.245673c +0.81  -4.58c   -2.0000           7
iter:  78 15:21:27   -27.245649c -1.02  -4.35c   -2.0000           6
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iter: 998 16:06:09   -27.243759c -3.19  -3.49    -2.0000           4
iter: 999 16:06:11   -27.243757c -2.68  -5.14c   -2.0000           1
iter:1000 16:06:13   -27.243757c -3.65  -6.24c   -2.0000           1

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


