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

User:   aes38@compute-52
Date:   Thu Aug 17 14:13:37 2023
Arch:   x86_64
Pid:    1104353
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/startfd/fifthext
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 ../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: {force_complex_dtype: True,
         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: 337.65 MiB
  Calculator: 173.54 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: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 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': '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: 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: 425.16 MiB
  Calculator: 173.54 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: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 14:16:00   -23.219503  +0.16  -4.52c   -2.0000
iter:   2 14:17:06   -23.615855  -0.64  -5.16c   -2.0000
iter:   3 14:18:15   -23.675330  -0.85  -4.59c   -2.0000
iter:   4 14:19:15   -23.773654  -0.37  -4.69c   -2.0000
iter:   5 14:20:25   -23.732761  +0.84  -4.63c   -2.0000
iter:   6 14:21:34   -23.922560  +0.77  -4.78c   -2.0000
iter:   7 14:22:42   -23.824547  +1.63  -4.66c   -2.0000
iter:   8 14:23:42   -23.983808  +0.95  -4.60c   -2.0000
iter:   9 14:24:42   -24.020663  +0.12  -4.23c   -2.0000
iter:  10 14:25:33   -24.028413  -0.48  -4.79c   -2.0000
iter:  11 14:26:34   -24.023846  +0.31  -4.67c   -2.0000
iter:  12 14:27:35   -24.020655  +0.50  -4.81c   -2.0000
iter:  13 14:28:43   -24.034388  -0.69  -4.94c   -2.0000
iter:  14 14:29:43   -24.034214  -0.35  -5.12c   -2.0000
iter:  15 14:30:34   -24.032347c +0.03  -4.60c   -2.0000
iter:  16 14:31:58   -24.019632  +0.60  -5.18c   -2.0000
iter:  17 14:32:49   -24.037085  -1.19  -4.89c   -2.0000
iter:  18 14:33:40   -24.037540  -2.26  -4.52c   -2.0000
iter:  19 14:34:39   -24.037623c -1.38  -4.75c   -2.0000
iter:  20 14:35:54   -24.036513c -0.51  -4.99c   -2.0000
iter:  21 14:36:27   -24.037818c -2.00  -3.94    -2.0000
iter:  22 14:37:00   -24.037870c -3.45  -4.17c   -2.0000
iter:  23 14:37:51   -24.037863c -2.42  -4.81c   -2.0000
iter:  24 14:38:41   -24.037850c -2.10  -4.63c   -2.0000
iter:  25 14:39:39   -24.037776c -1.57  -4.61c   -2.0000
iter:  26 14:40:13   -24.037888c -3.53  -4.34c   -2.0000
iter:  27 14:40:46   -24.037890c -3.79  -4.79c   -2.0000
iter:  28 14:41:19   -24.037890c -3.09  -4.20c   -2.0000
iter:  29 14:41:53   -24.037864c -2.16  -4.20c   -2.0000
iter:  30 14:42:26   -24.037893c -3.61  -4.74c   -2.0000
iter:  31 14:42:59   -24.037894c -5.09  -4.98c   -2.0000
iter:  32 14:43:32   -24.037894c -4.05  -4.62c   -2.0000
iter:  33 14:44:06   -24.037894c -3.73  -4.74c   -2.0000
iter:  34 14:44:40   -24.037894c -3.77  -4.64c   -2.0000
iter:  35 14:45:13   -24.037895c -5.55  -5.33c   -2.0000
iter:  36 14:45:47   -24.037895c -4.88  -5.43c   -2.0000
iter:  37 14:46:21   -24.037895c -4.94  -5.26c   -2.0000
iter:  38 14:47:11   -24.037894c -3.91  -4.84c   -2.0000
iter:  39 14:47:45   -24.037895c -5.01  -5.46c   -2.0000
iter:  40 14:48:18   -24.037895c -6.04  -5.69c   -2.0000
iter:  41 14:48:51   -24.037895c -5.92  -5.60c   -2.0000
iter:  42 14:49:24   -24.037895c -4.61  -5.34c   -2.0000
iter:  43 14:49:57   -24.037895c -5.42  -5.65c   -2.0000
iter:  44 14:50:31   -24.037895c -5.79  -5.56c   -2.0000
iter:  45 14:51:04   -24.037895c -5.40  -5.44c   -2.0000
iter:  46 14:52:21   -24.037895c -4.36  -4.38c   -2.0000
iter:  47 14:52:54   -24.037895c -4.59  -5.41c   -2.0000
iter:  48 14:54:29   -24.037893c -3.49  -3.55    -2.0000
iter:  49 14:55:02   -24.037894c -4.06  -4.86c   -2.0000
iter:  50 14:55:36   -24.037895c -4.60  -4.90c   -2.0000
iter:  51 14:56:43   -24.037893c -3.56  -4.62c   -2.0000
iter:  52 14:57:17   -24.037895c -4.63  -4.96c   -2.0000
iter:  53 14:59:08   -24.037892c -3.62  -4.80c   -2.0000
iter:  54 15:00:42   -24.037893c -3.33  -4.18c   -2.0000
iter:  55 15:01:15   -24.037878c -2.39  -4.46c   -2.0000
iter:  56 15:01:48   -24.037895c -4.78  -4.75c   -2.0000
iter:  57 15:02:21   -24.037895c -5.99  -5.35c   -2.0000
iter:  58 15:03:53   -24.037895c -5.17  -3.77    -2.0000
iter:  59 15:04:27   -24.037895c -5.55  -5.22c   -2.0000
iter:  60 15:05:44   -24.037886c -2.74  -4.64c   -2.0000
iter:  61 15:07:16   -24.037894c -3.96  -4.42c   -2.0000
iter:  62 15:07:51   -24.037894c -4.12  -5.25c   -2.0000
iter:  63 15:08:24   -24.037894c -4.23  -5.61c   -2.0000
iter:  64 15:08:57   -24.037895c -4.55  -4.91c   -2.0000
iter:  65 15:09:31   -24.037892c -3.12  -4.91c   -2.0000
iter:  66 15:10:05   -24.037895c -4.50  -5.28c   -2.0000
iter:  67 15:10:38   -24.037895c -5.82  -5.85c   -2.0000
iter:  68 15:11:12   -24.037895c -4.77  -5.51c   -2.0000
iter:  69 15:12:19   -24.037895c -4.55  -4.35c   -2.0000
iter:  70 15:14:26   -24.037853c -2.13  -4.68c   -2.0000
iter:  71 15:16:24   -24.037892c -3.18  -4.32c   -2.0000
iter:  72 15:17:32   -24.037861c -2.08  -4.45c   -2.0000
iter:  73 15:19:05   -24.037895c -5.49  -4.77c   -2.0000
iter:  74 15:19:38   -24.037895c -6.86  -6.01c   -2.0000
iter:  75 15:20:11   -24.037895c -4.32  -5.02c   -2.0000
iter:  76 15:20:44   -24.037895c -3.75  -5.07c   -2.0000
iter:  77 15:21:16   -24.037895c -6.45  -5.35c   -2.0000
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iter: 870 01:40:19   -24.037895c -5.13  -5.53c   -2.0000
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iter: 872 01:40:39   -24.037895c -4.70  -4.27c   -2.0000
iter: 873 01:40:46   -24.037895c -4.40  -5.46c   -2.0000
iter: 874 01:41:03   -24.037895c -4.88  -2.94    -2.0000
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iter: 876 01:41:19   -24.037895c -5.72  -5.77c   -2.0000
iter: 877 01:41:28   -24.037895c -6.31  -5.99c   -2.0000
iter: 878 01:41:36   -24.037895c -6.53  -6.09c   -2.0000
iter: 879 01:41:44   -24.037895c -5.81  -5.61c   -2.0000
iter: 880 01:41:53   -24.037895c -6.02  -5.72c   -2.0000
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iter: 885 01:42:34   -24.037895c -6.59  -6.22c   -2.0000
iter: 886 01:42:42   -24.037895c -5.52  -5.87c   -2.0000
iter: 887 01:42:53   -24.037895c -5.42  -4.35c   -2.0000
iter: 888 01:43:01   -24.037895c -5.38  -5.86c   -2.0000
iter: 889 01:43:18   -24.037895c -5.12  -3.56    -2.0000
iter: 890 01:43:29   -24.037895c -4.51  -4.12c   -2.0000
iter: 891 01:43:46   -24.037895c -5.22  -3.34    -2.0000
iter: 892 01:43:54   -24.037895c -7.04  -6.04c   -2.0000
iter: 893 01:44:02   -24.037895c -6.23  -5.97c   -2.0000
iter: 894 01:44:11   -24.037895c -5.95  -5.90c   -2.0000
iter: 895 01:44:18   -24.037895c -5.76  -5.72c   -2.0000
iter: 896 01:44:27   -24.037895c -6.25  -6.17c   -2.0000
iter: 897 01:44:35   -24.037895c -5.87  -5.65c   -2.0000
iter: 898 01:44:43   -24.037895c -6.10  -6.18c   -2.0000
iter: 899 01:44:51   -24.037895c -6.45  -5.92c   -2.0000
iter: 900 01:44:59   -24.037895c -6.39  -6.12c   -2.0000
iter: 901 01:45:07   -24.037895c -6.44  -6.09c   -2.0000
iter: 902 01:45:16   -24.037895c -6.13  -5.89c   -2.0000
iter: 903 01:45:24   -24.037895c -6.48  -5.58c   -2.0000
iter: 904 01:45:32   -24.037895c -6.21  -5.98c   -2.0000
iter: 905 01:45:57   -24.037882c -2.79  -4.62c   -2.0000
iter: 906 01:46:20   -24.037895c -4.71  -4.64c   -2.0000
iter: 907 01:46:31   -24.037895c -4.20  -4.23c   -2.0000
iter: 908 01:46:47   -24.037894c -3.85  -2.17    -2.0000
iter: 909 01:46:56   -24.037895c -5.74  -5.35c   -2.0000
iter: 910 01:47:06   -24.037895c -4.63  -4.48c   -2.0000
iter: 911 01:47:14   -24.037895c -5.29  -5.91c   -2.0000
iter: 912 01:47:22   -24.037895c -5.14  -5.69c   -2.0000
iter: 913 01:47:31   -24.037895c -5.22  -5.73c   -2.0000
iter: 914 01:47:47   -24.037895c -5.15  -2.67    -2.0000
iter: 915 01:47:58   -24.037895c -4.72  -4.56c   -2.0000
iter: 916 01:48:15   -24.037895c -4.89  -3.60    -2.0000
iter: 917 01:48:31   -24.037894c -4.09  -3.58    -2.0000
iter: 918 01:48:45   -24.037895c -4.66  -3.76    -2.0000
iter: 919 01:48:59   -24.037895c -4.46  -3.13    -2.0000
iter: 920 01:49:19   -24.037893c -3.91  -4.56c   -2.0000
iter: 921 01:49:36   -24.037895c -4.69  -1.86    -2.0000
iter: 922 01:49:53   -24.037894c -3.72  -3.93    -2.0000
iter: 923 01:50:10   -24.037894c -4.03  -3.20    -2.0000
iter: 924 01:50:18   -24.037895c -5.01  -5.07c   -2.0000
iter: 925 01:50:35   -24.037895c -5.03  -4.20c   -2.0000
iter: 926 01:50:43   -24.037895c -5.93  -5.23c   -2.0000
iter: 927 01:51:00   -24.037895c -4.96  -3.91    -2.0000
iter: 928 01:51:09   -24.037895c -4.89  -5.72c   -2.0000
iter: 929 01:51:17   -24.037895c -5.38  -5.73c   -2.0000
iter: 930 01:51:24   -24.037895c -6.45  -5.72c   -2.0000
iter: 931 01:51:32   -24.037895c -5.65  -5.77c   -2.0000
iter: 932 01:51:45   -24.037895c -5.17  -4.00c   -2.0000
iter: 933 01:51:52   -24.037895c -5.73  -5.73c   -2.0000
iter: 934 01:52:06   -24.037895c -5.54  -3.47    -2.0000
iter: 935 01:52:13   -24.037895c -5.59  -5.48c   -2.0000
iter: 936 01:52:21   -24.037895c -5.29  -5.25c   -2.0000
iter: 937 01:52:29   -24.037895c -5.45  -5.48c   -2.0000
iter: 938 01:52:41   -24.037895c -5.00  -3.00    -2.0000
iter: 939 01:52:49   -24.037895c -5.94  -5.46c   -2.0000
iter: 940 01:53:05   -24.037895c -5.64  -2.49    -2.0000
iter: 941 01:53:15   -24.037895c -5.07  -4.67c   -2.0000
iter: 942 01:53:32   -24.037895c -4.89  -3.99    -2.0000
iter: 943 01:53:43   -24.037895c -6.09  -4.61c   -2.0000
iter: 944 01:53:57   -24.037895c -5.64  -3.71    -2.0000
iter: 945 01:54:04   -24.037895c -6.57  -6.06c   -2.0000
iter: 946 01:54:12   -24.037895c -6.27  -6.12c   -2.0000
iter: 947 01:54:20   -24.037895c -6.85  -6.08c   -2.0000
iter: 948 01:54:28   -24.037895c -7.14  -6.49c   -2.0000
iter: 949 01:54:36   -24.037895c -6.58  -6.13c   -2.0000
iter: 950 01:54:44   -24.037895c -5.81  -5.95c   -2.0000
iter: 951 01:54:51   -24.037895c -6.19  -5.75c   -2.0000
iter: 952 01:54:59   -24.037895c -5.75  -6.15c   -2.0000
iter: 953 01:55:07   -24.037895c -5.79  -6.23c   -2.0000
iter: 954 01:55:15   -24.037895c -6.86  -5.67c   -2.0000
iter: 955 01:55:22   -24.037895c -5.97  -6.01c   -2.0000
iter: 956 01:55:36   -24.037895c -5.30  -3.75    -2.0000
iter: 957 01:55:44   -24.037895c -5.58  -6.04c   -2.0000
iter: 958 01:56:00   -24.037895c -5.76  -2.22    -2.0000
iter: 959 01:56:17   -24.037894c -4.10  -2.89    -2.0000
iter: 960 01:56:27   -24.037895c -5.39  -4.39c   -2.0000
iter: 961 01:56:44   -24.037895c -6.13  -3.54    -2.0000
iter: 962 01:56:52   -24.037895c -6.05  -5.59c   -2.0000
iter: 963 01:57:02   -24.037895c -5.38  -4.12c   -2.0000
iter: 964 01:57:10   -24.037895c -5.44  -5.37c   -2.0000
iter: 965 01:57:27   -24.037895c -5.44  -3.39    -2.0000
iter: 966 01:57:43   -24.037895c -4.79  -3.83    -2.0000
iter: 967 01:57:57   -24.037895c -4.40  -3.74    -2.0000
iter: 968 01:58:13   -24.037895c -5.18  -3.34    -2.0000
iter: 969 01:58:27   -24.037894c -4.29  -3.82    -2.0000
iter: 970 01:58:43   -24.037895c -5.38  -3.04    -2.0000
iter: 971 01:58:57   -24.037895c -4.53  -3.95    -2.0000
iter: 972 01:59:10   -24.037895c -5.35  -3.40    -2.0000
iter: 973 01:59:26   -24.037891c -3.42  -3.00    -2.0000
iter: 974 01:59:43   -24.037895c -4.47  -3.21    -2.0000
iter: 975 02:00:05   -24.037889c -3.14  -4.38c   -2.0000
iter: 976 02:00:18   -24.037896c -3.85  -3.36    -2.0000
iter: 977 02:00:43   -24.037889c -3.02  -4.80c   -2.0000
iter: 978 02:00:59   -24.037895c -3.70  -2.63    -2.0000
iter: 979 02:01:24   -24.037873c -2.34  -4.85c   -2.0000
iter: 980 02:01:43   -24.037894c -3.74  -4.12c   -2.0000
iter: 981 02:02:05   -24.037894c -3.93  -4.89c   -2.0000
iter: 982 02:02:15   -24.037895c -4.67  -3.94    -2.0000
iter: 983 02:02:31   -24.037894c -4.08  -2.84    -2.0000
iter: 984 02:02:48   -24.037894c -3.95  -3.67    -2.0000
iter: 985 02:03:10   -24.037880c -2.52  -4.80c   -2.0000
iter: 986 02:03:30   -24.037895c -4.58  -4.19c   -2.0000
iter: 987 02:03:44   -24.037895c -4.24  -4.09c   -2.0000
iter: 988 02:03:51   -24.037895c -4.78  -5.45c   -2.0000
iter: 989 02:04:01   -24.037895c -4.88  -3.94    -2.0000
iter: 990 02:04:18   -24.037895c -5.55  -3.00    -2.0000
iter: 991 02:04:25   -24.037895c -4.54  -5.13c   -2.0000
iter: 992 02:04:33   -24.037895c -4.99  -5.46c   -2.0000
iter: 993 02:04:41   -24.037895c -5.12  -5.69c   -2.0000
iter: 994 02:04:48   -24.037895c -5.70  -5.25c   -2.0000
iter: 995 02:05:01   -24.037895c -5.27  -4.06c   -2.0000
iter: 996 02:05:09   -24.037895c -4.76  -5.52c   -2.0000
iter: 997 02:05:24   -24.037894c -4.67  -3.40    -2.0000
iter: 998 02:05:41   -24.037894c -3.93  -3.66    -2.0000
iter: 999 02:05:54   -24.037895c -5.01  -3.95    -2.0000
iter:1000 02:06:10   -24.037895c -4.73  -2.65    -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


