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

User:   aes38@compute-31
Date:   Sun Oct 22 02:30:28 2023
Arch:   x86_64
Pid:    469209
CWD:    /users/home/aes38/Rydberg/new/ethylene/news/TPSS
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/news/seventhext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: True,
                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: 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.)

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: 181.23 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: 244.81 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 02:30:56   -27.224305  -0.32  -4.92c   -2.0000           7
iter:   2 02:31:06   -27.236541  -0.16  -4.73c   -2.0000           7
iter:   3 02:31:14   -27.238799  -0.23  -4.09c   -2.0000           5
iter:   4 02:33:34   -27.242505c -0.43  -2.00    -2.0000         101
iter:   5 02:33:44   -27.196499  +0.45  -3.62    -2.0000           6
iter:   6 02:36:08   -27.228938  +0.13  -1.86    -2.0000         101
iter:   7 02:38:34   -27.227855  +0.54  -1.82    -2.0000         101
iter:   8 02:41:00   -27.236858  +0.26  -1.88    -2.0000         101
iter:   9 02:45:52   -27.263894  -0.63  -1.80    -2.0000         101
iter:  10 02:46:14   -26.426834  +1.98  -3.84    -2.0000          12
iter:  11 02:48:37   -27.269764  +0.24  -3.60    -2.0000         101
iter:  12 02:51:06   -27.249836  +0.35  -1.91    -2.0000         101
iter:  13 02:53:36   -27.280748  -0.04  -1.79    -2.0000         101
iter:  14 02:57:48   -27.326271  -0.39  -2.52    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 02:58:10   -27.218272  -1.08  -4.49c   -2.0000           6
iter:  16 02:58:23   -27.201770  +0.47  -4.28c   -2.0000           9
iter:  17 02:58:32   -27.177914  +0.97  -4.43c   -2.0000           6
iter:  18 02:58:42   -27.233573  -0.19  -4.36c   -2.0000           7
iter:  19 02:58:53   -27.241698  -0.63  -4.86c   -2.0000           7
iter:  20 02:59:03   -27.242194  -0.50  -4.56c   -2.0000           6
iter:  21 02:59:11   -27.244510c -0.72  -3.85    -2.0000           5
iter:  22 02:59:18   -27.245480c -0.90  -3.63    -2.0000           5
iter:  23 02:59:27   -27.245826c -0.79  -3.20    -2.0000           6
iter:  24 02:59:30   -27.246141c -0.70  -4.04c   -2.0000           2
iter:  25 02:59:39   -27.246971c -1.31  -3.98    -2.0000           6
iter:  26 02:59:43   -27.247232c -1.19  -4.03c   -2.0000           2
iter:  27 02:59:53   -27.247272c -1.18  -3.89    -2.0000           6
iter:  28 03:00:04   -27.246737c -0.99  -4.56c   -2.0000           7
iter:  29 03:00:17   -27.247148c -1.11  -3.86    -2.0000           8
iter:  30 03:00:26   -27.247179c -1.56  -3.80    -2.0000           6
iter:  31 03:00:36   -27.246731c -1.40  -4.17c   -2.0000           7
iter:  32 03:00:39   -27.246512c -1.36  -4.08c   -2.0000           2
iter:  33 03:00:49   -27.245712c -1.15  -3.68    -2.0000           7
iter:  34 03:01:00   -27.245896c -1.27  -3.81    -2.0000           6
iter:  35 03:01:06   -27.246826c -1.45  -4.06c   -2.0000           4
iter:  36 03:01:11   -27.247178c -1.60  -4.22c   -2.0000           2
iter:  37 03:01:15   -27.247311c -1.57  -4.12c   -2.0000           2
iter:  38 03:01:20   -27.247274c -1.28  -4.15c   -2.0000           3
iter:  39 03:01:25   -27.246914c -1.11  -4.44c   -2.0000           3
iter:  40 03:01:27   -27.247022c -1.45  -4.32c   -2.0000           1
iter:  41 03:01:42   -27.246750c -1.45  -4.20c   -2.0000          11
iter:  42 03:01:51   -27.246659c -1.24  -3.35    -2.0000           6
iter:  43 03:01:53   -27.246887c -1.66  -4.71c   -2.0000           1
iter:  44 03:02:06   -27.246858c -1.44  -4.44c   -2.0000           9
iter:  45 03:02:08   -27.247006c -1.60  -4.49c   -2.0000           1
iter:  46 03:02:18   -27.239100  -0.27  -4.30c   -2.0000           7
iter:  47 03:02:27   -27.246221  -0.91  -4.66c   -2.0000           6
iter:  48 03:02:41   -27.240716  -0.37  -4.23c   -2.0000          10
iter:  49 03:02:51   -27.247251  -0.95  -4.00c   -2.0000           7
iter:  50 03:03:01   -27.246578  -0.71  -2.61    -2.0000           6
iter:  51 03:03:10   -27.247633c -1.55  -3.99    -2.0000           6
iter:  52 03:03:14   -27.247685c -1.76  -4.31c   -2.0000           2
iter:  53 03:03:16   -27.247628c -1.64  -4.50c   -2.0000           1
iter:  54 03:03:30   -27.246782c -1.30  -2.73    -2.0000           9
iter:  55 03:03:41   -27.247183c -1.62  -3.33    -2.0000           7
iter:  56 03:03:46   -27.247336c -1.98  -4.21c   -2.0000           2
iter:  57 03:03:58   -27.247283c -1.51  -3.77    -2.0000           7
iter:  58 03:04:09   -27.247357c -2.19  -4.15c   -2.0000           7
iter:  59 03:04:19   -27.247103c -1.67  -3.41    -2.0000           7
iter:  60 03:04:31   -27.247284c -2.60  -4.06c   -2.0000           8
iter:  61 03:04:32   -27.247278c -2.60  -5.04c   -2.0000           1
iter:  62 03:04:43   -27.245185c -0.98  -3.23    -2.0000           7
iter:  63 03:04:53   -27.247104c -1.86  -3.76    -2.0000           7
iter:  64 03:05:07   -27.247010c -1.43  -3.04    -2.0000           9
iter:  65 03:05:17   -27.247148c -2.24  -4.33c   -2.0000           7
iter:  66 03:05:26   -27.246980c -1.52  -4.53c   -2.0000           6
iter:  67 03:05:29   -27.247124c -1.54  -4.25c   -2.0000           2
iter:  68 03:05:41   -27.245015c -0.84  -3.77    -2.0000           7
iter:  69 03:05:51   -27.247027c -1.53  -4.72c   -2.0000           7
iter:  70 03:06:04   -27.244593c -0.84  -4.61c   -2.0000           9
iter:  71 03:06:14   -27.247153c -1.63  -3.96    -2.0000           7
iter:  72 03:06:25   -27.247061c -1.20  -3.78    -2.0000           7
iter:  73 03:06:33   -27.247249c -1.81  -3.91    -2.0000           6
iter:  74 03:06:45   -27.247108c -1.77  -1.75    -2.0000           7
iter:  75 03:06:50   -27.247197c -2.03  -4.26c   -2.0000           2
iter:  76 03:07:00   -27.246263c -1.04  -2.03    -2.0000           7
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iter: 888 06:23:18   -27.246897c -4.05  -5.20c   -2.0000           1
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iter: 892 06:23:42   -27.246894c -4.11  -3.73    -2.0000          13
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iter: 900 06:23:56   -27.246900c -4.14  -6.01c   -2.0000           1
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iter: 902 06:24:00   -27.246900c -4.30  -6.17c   -2.0000           1
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iter: 908 06:24:11   -27.246900c -4.04  -5.43c   -2.0000           1
iter: 909 06:24:13   -27.246902c -4.12  -5.52c   -2.0000           1
iter: 910 06:24:15   -27.246905c -4.29  -5.78c   -2.0000           1
iter: 911 06:24:16   -27.246907c -4.24  -5.78c   -2.0000           1
iter: 912 06:24:18   -27.246908c -4.15  -6.01c   -2.0000           1
iter: 913 06:24:20   -27.246909c -4.10  -6.07c   -2.0000           1
iter: 914 06:24:22   -27.246908c -4.24  -6.34c   -2.0000           1
iter: 915 06:24:24   -27.246907c -4.30  -6.32c   -2.0000           1
iter: 916 06:24:58   -27.246891c -3.12  -3.43    -2.0000          21
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iter: 918 06:25:21   -27.246789c -1.66  -4.88c   -2.0000          13
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iter: 920 06:26:12   -27.246953c -2.18  -3.77    -2.0000          22
iter: 921 06:26:14   -27.246968c -2.44  -4.73c   -2.0000           1
iter: 922 06:26:49   -27.244374c -0.79  -4.56c   -2.0000          25
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iter: 924 06:27:55   -27.243171c -0.36  -4.36c   -2.0000          27
iter: 925 06:28:26   -27.246922c -1.08  -4.40c   -2.0000          22
iter: 926 06:29:01   -27.246193c -0.56  -4.31c   -2.0000          23
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iter: 932 06:30:37   -27.246886c -2.29  -4.54c   -2.0000           1
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iter: 937 06:32:35   -27.246557c -1.31  -4.21c   -2.0000          27
iter: 938 06:33:09   -27.247001c -2.96  -3.25    -2.0000          24
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iter: 944 06:33:20   -27.246912c -3.44  -5.32c   -2.0000           1
iter: 945 06:33:22   -27.246925c -3.27  -5.02c   -2.0000           1
iter: 946 06:33:24   -27.246929c -3.62  -5.29c   -2.0000           1
iter: 947 06:33:26   -27.246921c -3.55  -5.38c   -2.0000           1
iter: 948 06:33:28   -27.246905c -3.66  -5.29c   -2.0000           1
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iter: 950 06:33:58   -27.246872c -2.58  -5.34c   -2.0000           1
iter: 951 06:34:37   -27.246427c -0.88  -5.15c   -2.0000          28
iter: 952 06:35:12   -27.247048c -2.05  -3.97    -2.0000          24
iter: 953 06:35:49   -27.246605c -1.37  -4.11c   -2.0000          25
iter: 954 06:36:18   -27.246945c -3.27  -2.95    -2.0000          21
iter: 955 06:36:20   -27.246931c -3.85  -5.67c   -2.0000           1
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iter: 959 06:36:54   -27.246936c -2.44  -4.15c   -2.0000          19
iter: 960 06:37:29   -27.246930c -2.91  -2.82    -2.0000          25
iter: 961 06:37:31   -27.246942c -2.99  -4.90c   -2.0000           1
iter: 962 06:38:08   -27.245854c -0.95  -4.82c   -2.0000          25
iter: 963 06:38:59   -27.246983c -2.02  -3.84    -2.0000          36
iter: 964 06:39:39   -27.245268c -0.61  -4.00    -2.0000          27
iter: 965 06:40:13   -27.246990c -1.79  -3.83    -2.0000          22
iter: 966 06:40:45   -27.246846c -1.14  -4.23c   -2.0000          23
iter: 967 06:41:12   -27.246956c -2.12  -3.15    -2.0000          19
iter: 968 06:41:14   -27.246934c -2.58  -4.81c   -2.0000           1
iter: 969 06:41:46   -27.246932c -1.91  -4.08c   -2.0000          23
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iter: 971 06:42:21   -27.246511c -1.19  -4.06c   -2.0000          23
iter: 972 06:42:57   -27.246991c -1.94  -4.12c   -2.0000          26
iter: 973 06:43:45   -27.246104c -0.91  -4.64c   -2.0000          32
iter: 974 06:44:17   -27.246955c -1.99  -4.37c   -2.0000          23
iter: 975 06:44:19   -27.246960c -1.77  -4.99c   -2.0000           1
iter: 976 06:44:20   -27.246964c -3.03  -5.62c   -2.0000           1
iter: 977 06:44:22   -27.246955c -3.38  -5.37c   -2.0000           1
iter: 978 06:44:24   -27.246930c -2.80  -4.95c   -2.0000           1
iter: 979 06:44:53   -27.246861c -2.27  -4.43c   -2.0000          21
iter: 980 06:44:55   -27.246907c -2.53  -4.78c   -2.0000           1
iter: 981 06:45:27   -27.246253c -0.79  -4.32c   -2.0000          21
iter: 982 06:45:59   -27.247052c -1.25  -4.23c   -2.0000          22
iter: 983 06:46:35   -27.243918c -0.43  -4.24c   -2.0000          26
iter: 984 06:47:05   -27.246975c -1.19  -4.24c   -2.0000          21
iter: 985 06:47:42   -27.246738c -0.85  -3.96    -2.0000          25
iter: 986 06:48:13   -27.247028c -1.89  -3.99    -2.0000          22
iter: 987 06:48:15   -27.247021c -2.34  -5.23c   -2.0000           1
iter: 988 06:48:17   -27.247003c -2.85  -5.29c   -2.0000           1
iter: 989 06:48:18   -27.246963c -2.88  -4.96c   -2.0000           1
iter: 990 06:48:20   -27.246928c -2.97  -4.95c   -2.0000           1
iter: 991 06:48:47   -27.246913c -2.34  -5.03c   -2.0000          19
iter: 992 06:48:49   -27.246984c -2.55  -4.73c   -2.0000           1
iter: 993 06:49:20   -27.246389c -0.77  -4.14c   -2.0000          22
iter: 994 06:49:52   -27.247033c -1.28  -2.83    -2.0000          22
iter: 995 06:50:27   -27.245257c -0.64  -4.27c   -2.0000          24
iter: 996 06:50:59   -27.247021c -1.39  -4.18c   -2.0000          22
iter: 997 06:51:31   -27.246810c -1.18  -3.29    -2.0000          23
iter: 998 06:51:32   -27.246951c -1.90  -4.75c   -2.0000           1
iter: 999 06:52:05   -27.246945c -1.56  -4.79c   -2.0000          22
iter:1000 06:52:35   -27.246968c -2.98  -3.93    -2.0000          20

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


