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

User:   aes38@compute-55
Date:   Thu Aug 17 14:13:42 2023
Arch:   x86_64
Pid:    491557
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/startfd/seventhext
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: 339.19 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: 425.32 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:16:00   -22.482336  +0.16  -4.55c   -2.0000
iter:   2 14:17:08   -22.863672  -0.66  -3.72    -2.0000
iter:   3 14:18:08   -22.904553  -0.97  -4.29c   -2.0000
iter:   4 14:19:16   -22.961473  -0.68  -4.56c   -2.0000
iter:   5 14:21:06   -22.942660  +0.67  -4.05c   -2.0000
iter:   6 14:22:39   -23.049059  +0.97  -4.55c   -2.0000
iter:   7 14:24:28   -22.539827  +2.19  -4.22c   -2.0000
iter:   8 14:26:37   -23.191738  +1.01  -5.34c   -2.0000
iter:   9 14:28:01   -23.137803  +1.48  -4.18c   -2.0000
iter:  10 14:29:49   -23.272694  +0.18  -4.73c   -2.0000
iter:  11 14:31:21   -23.271697  +0.70  -3.68    -2.0000
iter:  12 14:34:20   -22.983973  +1.89  -4.82c   -2.0000
iter:  13 14:36:29   -23.286107  +0.94  -5.16c   -2.0000
iter:  14 14:37:45   -23.322686  -0.03  -3.91    -2.0000
iter:  15 14:39:30   -23.329488  -0.56  -4.40c   -2.0000
iter:  16 14:41:24   -23.314696  +0.66  -5.10c   -2.0000
iter:  17 14:43:03   -23.313421  +0.67  -4.39c   -2.0000
iter:  18 14:44:20   -23.333439  -0.47  -4.28c   -2.0000
iter:  19 14:46:07   -23.335499  -0.79  -4.73c   -2.0000
iter:  20 14:47:24   -23.334581c -0.21  -3.86    -2.0000
iter:  21 14:49:41   -23.333523c -0.01  -3.59    -2.0000
iter:  22 14:52:20   -23.331824c +0.15  -3.67    -2.0000
iter:  23 14:58:12   -23.337775c -1.33  -4.69c   -2.0000
iter:  24 15:01:26   -23.337918  -1.44  -4.32c   -2.0000
iter:  25 15:03:44   -23.337972c -1.38  -3.66    -2.0000
iter:  26 15:06:23   -23.338140c -1.48  -4.55c   -2.0000
iter:  27 15:08:31   -23.338283c -1.96  -2.04    -2.0000
iter:  28 15:11:27   -23.338322c -2.27  -3.02    -2.0000
iter:  29 15:11:58   -23.338367c -2.76  -4.32c   -2.0000
iter:  30 15:15:08   -23.336409c -1.34  -4.26c   -2.0000
iter:  31 15:17:48   -23.338222c -2.03  -4.95c   -2.0000
iter:  32 15:20:27   -23.336495c -0.48  -3.83    -2.0000
iter:  33 15:22:54   -23.338314c -1.67  -4.19c   -2.0000
iter:  34 15:25:31   -23.337945c -1.02  -5.02c   -2.0000
iter:  35 15:27:51   -23.338415c -3.95  -2.37    -2.0000
iter:  36 15:30:02   -23.338401c -2.91  -3.91    -2.0000
iter:  37 15:32:41   -23.338423c -4.08  -4.04c   -2.0000
iter:  38 15:33:11   -23.338426c -4.49  -4.78c   -2.0000
iter:  39 15:36:07   -23.338140c -1.34  -4.08c   -2.0000
iter:  40 15:38:25   -23.338423c -3.61  -3.64    -2.0000
iter:  41 15:41:45   -23.338352c -1.84  -4.38c   -2.0000
iter:  42 15:44:10   -23.338428c -3.63  -2.93    -2.0000
iter:  43 15:44:39   -23.338430c -3.96  -4.65c   -2.0000
iter:  44 15:47:26   -23.338232c -1.48  -4.17c   -2.0000
iter:  45 15:49:36   -23.338427c -3.54  -4.08c   -2.0000
iter:  46 15:52:11   -23.338382c -2.06  -4.14c   -2.0000
iter:  47 15:55:05   -23.338431c -3.78  -5.30c   -2.0000
iter:  48 15:55:36   -23.338432c -4.11  -4.73c   -2.0000
iter:  49 15:58:02   -23.338121c -1.21  -4.03c   -2.0000
iter:  50 16:00:41   -23.338428c -3.22  -4.78c   -2.0000
iter:  51 16:03:12   -23.338388c -2.07  -3.84    -2.0000
iter:  52 16:07:14   -23.338432c -3.87  -3.61    -2.0000
iter:  53 16:07:44   -23.338433c -4.06  -5.07c   -2.0000
iter:  54 16:08:14   -23.338403c -2.11  -3.92    -2.0000
iter:  55 16:08:45   -23.338424c -2.60  -4.59c   -2.0000
iter:  56 16:09:14   -23.338434c -4.54  -4.49c   -2.0000
iter:  57 16:09:44   -23.338435c -6.53  -5.36c   -2.0000
iter:  58 16:10:12   -23.338433c -3.25  -4.37c   -2.0000
iter:  59 16:14:06   -23.338409c -3.08  -3.52    -2.0000
iter:  60 16:14:35   -23.338432c -3.63  -4.44c   -2.0000
iter:  61 16:17:31   -23.327866  -0.04  -4.56c   -2.0000
iter:  62 16:22:38   -23.337673  -0.95  -4.32c   -2.0000
iter:  63 16:25:35   -23.307459  +0.84  -3.53    -2.0000
iter:  64 16:28:09   -23.336876  -0.50  -4.38c   -2.0000
iter:  65 16:30:57   -23.337173  -1.13  -3.62    -2.0000
iter:  66 16:33:44   -23.338361c -2.20  -3.63    -2.0000
iter:  67 16:36:13   -23.337819c -0.94  -3.70    -2.0000
iter:  68 16:38:52   -23.338396c -2.07  -3.80    -2.0000
iter:  69 16:39:21   -23.338418c -2.45  -4.65c   -2.0000
iter:  70 16:40:44   -23.338428c -2.89  -4.42c   -2.0000
iter:  71 16:43:31   -23.338413c -3.02  -3.73    -2.0000
iter:  72 16:45:39   -23.338432c -4.74  -3.63    -2.0000
iter:  73 16:46:09   -23.338435c -4.85  -4.77c   -2.0000
iter:  74 16:49:10   -23.336096c -1.45  -3.87    -2.0000
iter:  75 16:51:56   -23.338405c -2.84  -4.60c   -2.0000
iter:  76 16:55:10   -23.337831c -0.99  -3.96    -2.0000
iter:  77 16:57:32   -23.338415c -2.47  -4.32c   -2.0000
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iter: 980 04:55:16   -23.397543  +0.45  -4.16c   -2.0000
iter: 981 04:55:33   -23.412147  +0.78  -3.42    -2.0000
iter: 982 04:55:54   -23.671643  -0.11  -2.15    -2.0000
iter: 983 04:56:26   -16.311091  +0.03  -3.82    -2.0000
iter: 984 04:56:50   -20.915765  -0.59  -4.77c   -2.0000
iter: 985 04:57:10   -22.723335  +2.18  -4.42c   -2.0000
iter: 986 04:57:31   -23.319183  -1.30  -3.24    -2.0000
iter: 987 04:57:53   -23.321960  +0.98  -2.68    -2.0000
iter: 988 04:58:27   -23.425689  -1.44  -2.02    -2.0000
iter: 989 04:58:49   -23.139551  +1.96  -2.84    -2.0000
iter: 990 04:59:14   -23.397011  +0.15  -4.40c   -2.0000
iter: 991 04:59:29   -23.453778  +0.55  -3.31    -2.0000
iter: 992 04:59:46   -23.530281  +0.14  -4.20c   -2.0000
iter: 993 05:00:05   -23.476853  +0.46  -3.25    -2.0000
iter: 994 05:00:24   -23.489045  +0.37  -4.48c   -2.0000
iter: 995 05:00:39   -23.527404  -0.01  -4.14c   -2.0000
iter: 996 05:00:58   -23.554686  +0.22  -4.11c   -2.0000
iter: 997 05:01:15   -23.549310  +0.45  -3.26    -2.0000
iter: 998 05:01:33   -23.568912  +0.15  -4.94c   -2.0000
iter: 999 05:01:54   -23.570144  -2.04  -4.81c   -2.0000
iter:1000 05:02:21   -21.121982  -1.24  -4.31c   -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


