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

User:   aes38@compute-11
Date:   Mon Oct 23 16:35:04 2023
Arch:   x86_64
Pid:    1516596
CWD:    /users/home/aes38/Rydberg/new/sizetests/scanfd
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

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: True,
                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: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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 XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN 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: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 187.77 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 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: all

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 16:35:13   192.685230  +2.03  -1.22    +0.0000
iter:   2 16:35:15   182.198968  +2.02  -1.26    -0.0000
iter:   3 16:35:18   171.756374  +2.03  -1.24    -0.0000
iter:   4 16:35:20   161.638296  +2.04  -1.23    +0.0000
iter:   5 16:35:22   151.889685  +2.04  -1.23    -0.0000
iter:   6 16:35:24   142.444872  +2.05  -1.23    +0.0000
iter:   7 16:35:27   133.270301  +2.05  -1.24    +0.0000
iter:   8 16:35:29   124.395672  +2.04  -1.25    -0.0000
iter:   9 16:35:31   115.837759  +2.04  -1.26    -0.0000
iter:  10 16:35:33   107.587301  +2.02  -1.27    -0.0000
iter:  11 16:35:36    99.631406  +2.00  -1.29    -0.0000
iter:  12 16:35:38    91.955400  +1.98  -1.31    -0.0000
iter:  13 16:35:40    84.543097  +1.95  -1.33    +0.0000
iter:  14 16:35:42    77.378514  +1.93  -1.36    -0.0000
iter:  15 16:35:45    70.443493  +1.90  -1.40    +0.0000
iter:  16 16:35:47    63.714389  +1.88  -1.43    +0.0000
iter:  17 16:35:49    57.163067  +1.85  -1.47    -0.0000
iter:  18 16:35:51    50.761477  +1.83  -1.51    +0.0000
iter:  19 16:35:54    44.488771  +1.81  -1.55    -0.0000
iter:  20 16:35:56    38.336832  +1.79  -1.58    -0.0000
iter:  21 16:35:58    32.313593  +1.77  -1.61    +0.0000
iter:  22 16:36:00    26.446497  +1.75  -1.62    +0.0000
iter:  23 16:36:03    20.792643  +1.76  -1.61    -0.0000
iter:  24 16:36:05    15.463846  +1.87  -1.59    +0.0000
iter:  25 16:36:07    10.505629  +1.98  -1.57    +0.0000
iter:  26 16:36:09     5.752438  +1.83  -1.55    +0.0000
iter:  27 16:36:12     1.657777  +1.88  -1.54    +0.0000
iter:  28 16:36:14    -1.558461  +2.16  -1.52    +0.0000
iter:  29 16:36:16    -4.451934  +2.10  -1.50    -0.0000
iter:  30 16:36:18    -6.545571  +2.07  -1.50    +0.0000
iter:  31 16:36:21    -7.048939  +2.47  -1.48    +0.0000
iter:  32 16:36:23    -7.560826  +2.46  -1.47    +0.0000
iter:  33 16:36:25    -8.180937  +2.19  -1.90    +0.0000
iter:  34 16:36:27    -8.803889  +1.05  -2.50    +0.0000
iter:  35 16:36:30    -8.778830  +1.43  -2.17    -0.0000
iter:  36 16:36:32    -8.719473  +1.74  -1.80    -0.0000
iter:  37 16:36:34    -8.367631  +2.14  -1.55    +0.0000
iter:  38 16:36:36    -8.535072  +2.03  -1.49    +0.0000
iter:  39 16:36:39    -9.016719  +0.95  -2.05    +0.0000
iter:  40 16:36:41    -8.999718  +1.32  -1.91    -0.0000
iter:  41 16:36:43    -8.788957  +1.93  -1.65    +0.0000
iter:  42 16:36:45    -8.816744  +1.93  -1.56    +0.0000
iter:  43 16:36:48    -8.788386  +1.98  -1.59    +0.0000
iter:  44 16:36:50    -8.767644  +2.00  -1.61    -0.0000
iter:  45 16:36:52    -8.997680  +1.65  -1.61    -0.0000
iter:  46 16:36:54    -8.916958  +2.05  -1.77    -0.0000
iter:  47 16:36:56    -8.602250  +2.36  -1.60    -0.0000
iter:  48 16:36:59    -8.609358  +2.41  -1.60    +0.0000
iter:  49 16:37:01    -8.649287  +2.49  -1.58    +0.0000
iter:  50 16:37:03    -9.741309  +2.07  -1.59    -0.0000
iter:  51 16:37:05   -10.343946  +1.81  -1.61    +0.0000
iter:  52 16:37:08   -11.138901  +1.13  -1.59    +0.0000
iter:  53 16:37:10   -10.881644  +2.30  -1.61    -0.0000
iter:  54 16:37:12   -11.686024  +1.90  -1.64    +0.0000
iter:  55 16:37:14   -11.658082  +2.17  -1.63    -0.0000
iter:  56 16:37:17   -11.329461  +2.44  -1.60    +0.0000
iter:  57 16:37:19   -12.385739  +1.97  -1.57    +0.0000
iter:  58 16:37:21   -12.927744  +1.75  -1.50    +0.0000
iter:  59 16:37:23    -8.434630  +3.07  -1.64    +0.0000
iter:  60 16:37:25   -11.803475  +2.58  -1.92    +0.0000
iter:  61 16:37:28   -11.707370  +2.63  -2.23    -0.0000
iter:  62 16:37:30   -13.324109  +1.41  -1.66    -0.0000
iter:  63 16:37:32   -13.274323  +1.72  -2.01    +0.0000
iter:  64 16:37:34   -13.484165  +0.75  -2.37    -0.0000
iter:  65 16:37:37   -13.490509  +0.91  -2.41    -0.0000
iter:  66 16:37:39   -13.510563  +0.86  -2.41    +0.0000
iter:  67 16:37:41   -13.412879  +1.47  -2.31    -0.0000
iter:  68 16:37:43   -13.549484  +0.14  -2.97    +0.0000
iter:  69 16:37:46   -13.551204  +0.34  -2.95    -0.0000
iter:  70 16:37:48   -13.493485  +1.20  -2.42    -0.0000
iter:  71 16:37:50   -12.179823  +2.46  -1.62    +0.0000
iter:  72 16:37:52    -7.545340  +3.07  -1.86    -0.0000
iter:  73 16:37:54    -5.965302  +3.18  -1.57    +0.0000
iter:  74 16:37:57    -9.504589  +2.89  -1.60    +0.0000
iter:  75 16:37:59   -12.557128  +2.38  -1.52    +0.0000
iter:  76 16:38:01   -13.737898  +1.15  -1.55    -0.0000
iter:  77 16:38:03   -13.434435  +1.93  -1.56    -0.0000
iter:  78 16:38:06   -12.477931  +2.43  -1.54    +0.0000
iter:  79 16:38:08   -10.853603  +2.74  -1.53    -0.0000
iter:  80 16:38:10    -8.642487  +2.96  -1.53    -0.0000
iter:  81 16:38:12    -5.981834  +3.13  -1.55    -0.0000
iter:  82 16:38:15    -8.601592  +2.97  -1.56    +0.0000
iter:  83 16:38:17   -10.728804  +2.76  -1.55    +0.0000
iter:  84 16:38:19    -8.509383  +2.97  -1.54    -0.0000
iter:  85 16:38:21    -5.763777  +3.14  -1.55    -0.0000
iter:  86 16:38:24    -8.456160  +2.98  -1.56    +0.0000
iter:  87 16:38:26   -10.648171  +2.77  -1.55    +0.0000
iter:  88 16:38:28    -8.363582  +2.98  -1.53    +0.0000
iter:  89 16:38:30    -5.536743  +3.15  -1.55    +0.0000
iter:  90 16:38:32    -8.309486  +2.99  -1.56    -0.0000
iter:  91 16:38:35   -10.568388  +2.78  -1.54    +0.0000
iter:  92 16:38:37    -8.215457  +3.00  -1.53    +0.0000
iter:  93 16:38:39    -5.305926  +3.16  -1.55    -0.0000
iter:  94 16:38:41    -8.160799  +3.00  -1.55    +0.0000
iter:  95 16:38:44   -10.487895  +2.79  -1.54    +0.0000
iter:  96 16:38:46    -8.065997  +3.01  -1.53    +0.0000
iter:  97 16:38:48    -5.073094  +3.17  -1.55    +0.0000
iter:  98 16:38:50    -8.011024  +3.01  -1.55    +0.0000
iter:  99 16:38:53   -10.406934  +2.80  -1.54    -0.0000
iter: 100 16:38:55    -7.916550  +3.02  -1.53    -0.0000
iter: 101 16:38:57    -4.841162  +3.18  -1.54    +0.0000
iter: 102 16:38:59    -7.861510  +3.02  -1.55    -0.0000
iter: 103 16:39:02   -10.325655  +2.81  -1.54    +0.0000
iter: 104 16:39:04    -7.769791  +3.03  -1.53    +0.0000
iter: 105 16:39:06    -4.616886  +3.19  -1.54    -0.0000
iter: 106 16:39:08    -7.715064  +3.03  -1.55    +0.0000
iter: 107 16:39:10   -10.243870  +2.82  -1.54    +0.0000
iter: 108 16:39:13    -7.638110  +3.04  -1.53    +0.0000
iter: 109 16:39:15    -4.444446  +3.20  -1.54    -0.0000
iter: 110 16:39:17    -7.584349  +3.04  -1.55    -0.0000
iter: 111 16:39:19   -10.151176  +2.83  -1.54    -0.0000
iter: 112 16:39:22   -12.134567  +2.55  -1.53    +0.0000
iter: 113 16:39:24   -10.090279  +2.84  -1.52    +0.0000
iter: 114 16:39:26    -7.798513  +3.03  -1.53    -0.0000
iter: 115 16:39:28    -5.062423  +3.18  -1.56    -0.0000
iter: 116 16:39:31    -1.879504  +3.30  -1.59    +0.0000
iter: 117 16:39:33     1.635053  +3.39  -1.64    -0.0000
iter: 118 16:39:35     5.653838  +3.48  -1.70    -0.0000
iter: 119 16:39:37    10.217763  +3.56  -1.76    +0.0000
iter: 120 16:39:39    15.478857  +3.63  -1.80    +0.0000
iter: 121 16:39:42    22.160957  +3.71  -1.81    +0.0000
iter: 122 16:39:44    31.243173  +3.81  -1.79    -0.0000
iter: 123 16:39:46    43.479922  +3.92  -1.76    -0.0000
iter: 124 16:39:48    59.663227  +4.03  -1.73    -0.0000
iter: 125 16:39:51    80.621796  +4.15  -1.71    +0.0000
iter: 126 16:39:53   107.198719  +4.26  -1.69    -0.0000
iter: 127 16:39:55   140.203493  +4.38  -1.66    +0.0000
iter: 128 16:39:57   180.380538  +4.48  -1.64    +0.0000
iter: 129 16:40:00   228.381309  +4.59  -1.63    -0.0000
iter: 130 16:40:02   284.747355  +4.68  -1.62    -0.0000
iter: 131 16:40:04   349.903969  +4.77  -1.62    -0.0000
iter: 132 16:40:07   424.170063  +4.85  -1.62    -0.0000
iter: 133 16:40:09   507.785754  +4.92  -1.63    +0.0000
iter: 134 16:40:11   600.945079  +4.99  -1.64    +0.0000
iter: 135 16:40:13   703.832248  +5.05  -1.65    +0.0000
iter: 136 16:40:15   816.658502  +5.11  -1.66    -0.0000
iter: 137 16:40:18   939.694509  +5.16  -1.66    -0.0000
iter: 138 16:40:20  1073.301851  +5.20  -1.65    +0.0000
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iter: 925 17:09:29 36756.474874  +1.05  -2.64    -0.0000
iter: 926 17:09:31 36756.546040  +1.12  -2.20    +0.0000
iter: 927 17:09:33 36756.589180  +1.12  -2.52    +0.0000
iter: 928 17:09:36 36756.639813  +1.11  -2.51    +0.0000
iter: 929 17:09:38 36756.697230  +1.17  -2.33    +0.0000
iter: 930 17:09:40 36756.707093  +1.10  -3.34    +0.0000
iter: 931 17:09:42 36756.724882  +1.01  -3.87    +0.0000
iter: 932 17:09:45 36756.760129  +0.95  -2.86    +0.0000
iter: 933 17:09:47 36756.823247  +0.89  -2.53    -0.0000
iter: 934 17:09:49 36756.853070  +0.93  -2.68    -0.0000
iter: 935 17:09:51 36756.865967  +0.89  -3.23    -0.0000
iter: 936 17:09:53 36756.901605  +0.86  -2.71    -0.0000
iter: 937 17:09:56 36756.965382  +0.95  -2.34    +0.0000
iter: 938 17:09:58 36756.973409  +0.91  -3.66    -0.0000
iter: 939 17:10:01 36756.994411  +0.89  -2.91    +0.0000
iter: 940 17:10:03 36757.030375  +0.95  -2.54    -0.0000
iter: 941 17:10:05 36757.078816  +1.03  -2.38    -0.0000
iter: 942 17:10:07 36757.118805  +1.13  -2.34    -0.0000
iter: 943 17:10:09 36757.134836  +1.09  -3.26    +0.0000
iter: 944 17:10:12 36757.192169  +1.03  -2.49    +0.0000
iter: 945 17:10:14 36757.239970  +0.94  -2.68    +0.0000
iter: 946 17:10:16 36757.249272  +0.90  -3.47    -0.0000
iter: 947 17:10:18 36757.274264  +0.86  -2.91    +0.0000
iter: 948 17:10:20 36757.290515  +0.84  -3.11    +0.0000
iter: 949 17:10:23 36757.351688  +0.81  -2.52    -0.0000
iter: 950 17:10:25 36757.364287  +0.83  -3.12    -0.0000
iter: 951 17:10:27 36757.372366  +0.81  -3.59    -0.0000
iter: 952 17:10:29 36757.389759  +0.79  -3.13    -0.0000
iter: 953 17:10:32 36757.414337  +0.75  -3.02    -0.0000
iter: 954 17:10:34 36757.453514  +0.74  -2.78    -0.0000
iter: 955 17:10:36 36757.461061  +0.71  -3.56    -0.0000
iter: 956 17:10:38 36757.466685  +0.66  -4.04c   -0.0000
iter: 957 17:10:40 36757.496558  +0.55  -3.02    +0.0000
iter: 958 17:10:43 36757.523807  +0.49  -3.01    -0.0000
iter: 959 17:10:45 36757.539679  +0.55  -3.11    +0.0000
iter: 960 17:10:47 36757.546663  +0.54  -3.57    -0.0000
iter: 961 17:10:49 36757.559577  +0.54  -3.27    +0.0000
iter: 962 17:10:51 36757.585105  +0.62  -2.91    -0.0000
iter: 963 17:10:54 36757.607363  +0.70  -2.92    -0.0000
iter: 964 17:10:56 36757.639525  +0.82  -2.71    +0.0000
iter: 965 17:10:58 36757.663561  +0.91  -2.76    +0.0000
iter: 966 17:11:00 36757.686844  +0.93  -2.85    -0.0000
iter: 967 17:11:03 36757.740890  +1.03  -2.36    +0.0000
iter: 968 17:11:05 36757.741694  +0.95  -3.09    -0.0000
iter: 969 17:11:07 36757.747998  +0.90  -4.40c   -0.0000
iter: 970 17:11:09 36757.782333  +0.82  -2.80    +0.0000
iter: 971 17:11:11 36757.817362  +0.78  -2.69    +0.0000
iter: 972 17:11:14 36757.852194  +0.85  -2.55    +0.0000
iter: 973 17:11:16 36757.867007  +0.84  -3.00    -0.0000
iter: 974 17:11:18 36757.896515  +0.84  -2.66    -0.0000
iter: 975 17:11:20 36757.940026  +0.85  -2.48    -0.0000
iter: 976 17:11:23 36757.979301  +0.99  -2.35    -0.0000
iter: 977 17:11:25 36757.980059  +0.90  -2.99    -0.0000
iter: 978 17:11:27 36757.988218  +0.86  -4.02c   +0.0000
iter: 979 17:11:29 36758.017792  +0.82  -2.82    +0.0000
iter: 980 17:11:31 36758.072145  +0.87  -2.38    +0.0000
iter: 981 17:11:34 36758.086871  +0.88  -2.86    -0.0000
iter: 982 17:11:36 36758.114164  +0.91  -2.53    +0.0000
iter: 983 17:11:38 36758.144756  +0.98  -2.39    -0.0000
iter: 984 17:11:40 36758.186479  +1.02  -2.24    +0.0000
iter: 985 17:11:43 36758.212109  +1.07  -2.29    +0.0000
iter: 986 17:11:45 36758.222847  +1.02  -3.28    +0.0000
iter: 987 17:11:47 36758.251976  +0.93  -3.56    +0.0000
iter: 988 17:11:49 36758.298634  +0.83  -2.87    +0.0000
iter: 989 17:11:51 36758.355804  +0.95  -2.49    -0.0000
iter: 990 17:11:54 36758.356457  +0.87  -3.65    -0.0000
iter: 991 17:11:56 36758.360409c +0.83  -3.99    -0.0000
iter: 992 17:11:58 36758.390442  +0.74  -2.86    +0.0000
iter: 993 17:12:00 36758.430649  +0.70  -2.69    +0.0000
iter: 994 17:12:03 36758.493491  +0.86  -2.35    +0.0000
iter: 995 17:12:05 36758.497930  +0.79  -3.71    -0.0000
iter: 996 17:12:07 36758.509153  +0.75  -3.34    -0.0000
iter: 997 17:12:09 36758.541284  +0.78  -2.65    +0.0000
iter: 998 17:12:11 36758.576523  +0.82  -2.55    -0.0000
iter: 999 17:12:14 36758.601194  +0.90  -2.56    -0.0000
iter:1000 17:12:16 36758.612395  +0.87  -3.24    -0.0000

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


