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

User:   aes38@compute-51
Date:   Wed Aug 23 07:31:10 2023
Arch:   x86_64
Pid:    647127
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/eighthext
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: 16
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: True,
                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: 343.46 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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: PM,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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.)

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: PZ-SIC
       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: 345.12 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
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       /      |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 |        /                                                /      
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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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 09:13:43   -20.562824  +2.07  -1.87    -2.0000
iter:   2 09:34:59   -20.637074  -0.27  -14.79c   -2.0000
iter:   3 11:09:59   -20.516014  -0.59  -2.74    -2.0000
iter:   4 11:34:38   -20.564793  -0.78  -4.41c   -2.0000
iter:   5 12:22:09   -20.573100  +0.26  -1.77    -2.0000
iter:   6 13:11:16   -20.580992  -0.18  -1.77    -2.0000
iter:   7 13:59:48   -20.593048  -0.23  -3.20    -2.0000
iter:   8 14:46:34   -20.600442  -0.83  -4.88c   -2.0000
iter:   9 15:11:25   -20.593343  +0.52  -5.01c   -2.0000
iter:  10 15:30:30   -20.586976  +0.73  -4.51c   -2.0000
iter:  11 15:46:25   -20.602077  +0.28  -4.48c   -2.0000
iter:  12 16:10:39   -20.610336  -0.35  -4.16c   -2.0000
iter:  13 16:25:22   -20.608802  +0.10  -4.70c   -2.0000
iter:  14 16:38:45   -20.601249  +0.51  -4.58c   -2.0000
iter:  15 16:52:30   -20.611298  +0.11  -4.25c   -2.0000
iter:  16 17:04:11   -20.615799  -0.52  -3.64    -2.0000
iter:  17 17:17:00   -20.617222c -1.20  -4.98c   -2.0000
iter:  18 17:28:44   -20.616925c -0.70  -4.23c   -2.0000
iter:  19 17:40:30   -20.617313c -0.87  -4.19c   -2.0000
iter:  20 17:53:36   -20.614611c -0.12  -3.74    -2.0000
iter:  21 18:04:28   -20.617885c -1.56  -4.59c   -2.0000
iter:  22 18:13:11   -20.617978c -1.62  -5.13c   -2.0000
iter:  23 18:24:38   -20.617810c -1.09  -3.65    -2.0000
iter:  24 18:33:02   -20.617704c -0.91  -3.79    -2.0000
iter:  25 18:45:00   -20.614135c -0.01  -4.41c   -2.0000
iter:  26 18:50:19   -20.618299c -1.95  -5.00c   -2.0000
iter:  27 18:54:28   -20.618368c -2.39  -5.18c   -2.0000
iter:  28 19:02:31   -20.618247c -1.27  -4.35c   -2.0000
iter:  29 19:10:49   -20.617701c -0.73  -4.69c   -2.0000
iter:  30 19:18:18   -20.618469c -1.83  -4.07c   -2.0000
iter:  31 19:25:51   -20.618550c -2.57  -4.08c   -2.0000
iter:  32 19:33:51   -20.618536c -1.98  -5.35c   -2.0000
iter:  33 19:44:59   -20.617940c -0.81  -4.46c   -2.0000
iter:  34 19:48:46   -20.618573c -2.33  -4.05c   -2.0000
iter:  35 19:49:30   -20.618598c -4.02  -4.54c   -2.0000
iter:  36 19:50:13   -20.618594c -2.65  -4.09c   -2.0000
iter:  37 19:57:47   -20.618593c -2.48  -4.09c   -2.0000
iter:  38 19:58:31   -20.618544c -1.79  -3.82    -2.0000
iter:  39 19:59:16   -20.618613c -3.94  -4.53c   -2.0000
iter:  40 19:59:59   -20.618614c -3.71  -4.82c   -2.0000
iter:  41 20:00:42   -20.618615c -3.29  -4.31c   -2.0000
iter:  42 20:01:26   -20.618576c -1.99  -4.30c   -2.0000
iter:  43 20:02:08   -20.618618c -3.80  -4.90c   -2.0000
iter:  44 20:02:51   -20.618619c -4.79  -5.28c   -2.0000
iter:  45 20:03:35   -20.618619c -4.26  -4.71c   -2.0000
iter:  46 20:04:18   -20.618620c -3.90  -5.02c   -2.0000
iter:  47 20:05:01   -20.618621c -5.21  -5.04c   -2.0000
iter:  48 20:05:45   -20.618621c -5.81  -5.43c   -2.0000
iter:  49 20:06:30   -20.618621c -4.80  -4.98c   -2.0000
iter:  50 20:07:14   -20.618621c -4.03  -5.11c   -2.0000
iter:  51 20:07:57   -20.618621c -4.87  -5.72c   -2.0000
iter:  52 20:08:40   -20.618622c -5.11  -5.29c   -2.0000
iter:  53 20:09:24   -20.618622c -4.77  -5.29c   -2.0000
iter:  54 20:15:22   -20.618622c -3.79  -3.86    -2.0000
iter:  55 20:16:06   -20.618623c -4.92  -5.03c   -2.0000
iter:  56 20:23:00   -20.618621c -4.84  -4.70c   -2.0000
iter:  57 20:23:44   -20.618621c -4.59  -4.98c   -2.0000
iter:  58 20:24:27   -20.618621c -4.53  -5.21c   -2.0000
iter:  59 20:25:10   -20.618621c -5.96  -5.94c   -2.0000
iter:  60 20:25:54   -20.618621c -5.32  -5.63c   -2.0000
iter:  61 20:26:39   -20.618621c -4.55  -5.13c   -2.0000
iter:  62 20:32:55   -20.618622c -4.22  -4.44c   -2.0000
iter:  63 20:33:39   -20.618622c -5.09  -5.09c   -2.0000
iter:  64 20:41:43   -20.618619c -4.04  -4.28c   -2.0000
iter:  65 20:42:25   -20.618620c -5.09  -4.74c   -2.0000
iter:  66 20:49:18   -20.618621c -4.33  -4.98c   -2.0000
iter:  67 20:50:00   -20.618621c -4.25  -4.85c   -2.0000
iter:  68 20:55:37   -20.618619c -4.55  -4.35c   -2.0000
iter:  69 20:55:50   -20.618619c -4.86  -4.98c   -2.0000
iter:  70 20:58:15   -20.618620c -4.76  -4.64c   -2.0000
iter:  71 20:58:28   -20.618620c -5.06  -4.99c   -2.0000
iter:  72 21:00:27   -20.618618c -5.19  -5.09c   -2.0000
iter:  73 21:00:40   -20.618618c -5.17  -4.82c   -2.0000
iter:  74 21:03:06   -20.618619c -3.94  -3.14    -2.0000
iter:  75 21:05:05   -20.618617c -4.02  -4.32c   -2.0000
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iter: 984 07:43:22   -20.618622c -5.35  -5.36c   -2.0000
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iter: 986 07:43:38   -20.618622c -5.27  -5.39c   -2.0000
iter: 987 07:43:46   -20.618622c -4.97  -5.18c   -2.0000
iter: 988 07:43:54   -20.618621c -3.93  -4.78c   -2.0000
iter: 989 07:45:26   -20.618620c -3.27  -5.24c   -2.0000
iter: 990 07:45:34   -20.618622c -4.72  -4.97c   -2.0000
iter: 991 07:46:56   -20.618621c -3.84  -3.32    -2.0000
iter: 992 07:48:34   -20.618622c -4.48  -3.71    -2.0000
iter: 993 07:48:42   -20.618622c -4.65  -5.24c   -2.0000
iter: 994 07:48:50   -20.618622c -5.18  -5.42c   -2.0000
iter: 995 07:49:56   -20.618622c -4.90  -4.12c   -2.0000
iter: 996 07:52:07   -20.618614c -2.93  -5.08c   -2.0000
iter: 997 07:53:42   -20.618621c -3.91  -3.63    -2.0000
iter: 998 07:55:04   -20.618621c -3.54  -5.86c   -2.0000
iter: 999 07:56:38   -20.618622c -5.24  -4.52c   -2.0000
iter:1000 07:56:46   -20.618622c -4.70  -4.90c   -2.0000

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


