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

User:   aes38@compute-83
Date:   Mon Oct  2 15:12:27 2023
Arch:   x86_64
Pid:    2541206
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/eighthext
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/Real/eighthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.74 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: 247.34 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 15:13:50   -27.202497  -0.36  -3.86    +0.0000           7
iter:   2 15:14:02   -27.217822  -0.18  -4.42c   +0.0000           8
iter:   3 15:14:14   -27.215176  +0.06  -5.14c   +0.0000           9
iter:   4 15:14:24   -27.224057  -0.34  -4.24c   +0.0000           7
iter:   5 15:14:35   -27.222773  -0.38  -3.54    +0.0000           8
iter:   6 15:14:45   -27.223994c -0.31  -4.75c   +0.0000           7
iter:   7 15:14:55   -27.217819  -0.09  -4.17c   -0.0000           7
iter:   8 15:15:03   -27.224191  -0.76  -3.33    +0.0000           6
iter:   9 15:15:08   -27.226103  -0.75  -3.97    -0.0000           3
iter:  10 15:15:21   -27.224610c -0.41  -4.17c   -0.0000           9
iter:  11 15:15:29   -27.226418c -0.68  -5.11c   -0.0000           6
iter:  12 15:15:39   -27.226268c -0.61  -4.61c   -0.0000           7
iter:  13 15:15:43   -27.227096c -0.77  -3.96    -0.0000           3
iter:  14 15:15:52   -27.227167c -0.76  -4.37c   -0.0000           6
iter:  15 15:15:58   -27.227300c -0.82  -4.53c   -0.0000           4
iter:  16 15:16:05   -27.227578c -0.69  -3.64    -0.0000           5
iter:  17 15:16:14   -27.226908c -0.32  -3.53    -0.0000           6
iter:  18 15:16:18   -27.227105c -0.77  -3.96    -0.0000           3
iter:  19 15:16:23   -27.227984c -1.18  -3.46    -0.0000           3
iter:  20 15:16:31   -27.228103c -0.96  -4.18c   -0.0000           6
iter:  21 15:16:37   -27.227484c -0.86  -4.37c   -0.0000           4
iter:  22 15:16:43   -27.227729c -1.06  -4.55c   +0.0000           4
iter:  23 15:16:49   -27.227638c -0.99  -4.43c   +0.0000           4
iter:  24 15:16:55   -27.227507c -1.05  -4.56c   +0.0000           4
iter:  25 15:17:04   -27.227345c -1.04  -3.53    +0.0000           5
iter:  26 15:17:10   -27.227490c -1.09  -4.20c   +0.0000           4
iter:  27 15:17:18   -27.227561c -1.07  -4.52c   +0.0000           6
iter:  28 15:17:23   -27.227695c -0.88  -3.68    +0.0000           3
iter:  29 15:17:27   -27.227655c -1.02  -3.81    +0.0000           3
iter:  30 15:17:32   -27.227973c -1.26  -3.69    +0.0000           3
iter:  31 15:17:36   -27.227870c -1.03  -3.62    +0.0000           3
iter:  32 15:17:44   -27.228090c -1.24  -3.37    +0.0000           5
iter:  33 15:17:49   -27.228252c -1.32  -4.06c   +0.0000           3
iter:  34 15:17:58   -27.228136c -1.29  -4.62c   +0.0000           6
iter:  35 15:18:03   -27.227988c -1.30  -3.96    +0.0000           3
iter:  36 15:18:07   -27.227834c -1.30  -3.80    +0.0000           3
iter:  37 15:18:12   -27.227716c -1.32  -3.87    +0.0000           3
iter:  38 15:18:21   -27.227686c -1.32  -4.27c   +0.0000           7
iter:  39 15:18:25   -27.227853c -1.51  -4.68c   +0.0000           2
iter:  40 15:18:28   -27.227908c -1.56  -4.17c   +0.0000           2
iter:  41 15:18:35   -27.227982c -1.76  -4.33c   +0.0000           5
iter:  42 15:18:38   -27.227991c -1.64  -4.30c   +0.0000           2
iter:  43 15:18:44   -27.227984c -1.69  -3.64    +0.0000           3
iter:  44 15:18:47   -27.227964c -1.57  -4.83c   +0.0000           2
iter:  45 15:18:51   -27.227851c -1.46  -4.13c   +0.0000           3
iter:  46 15:18:56   -27.227930c -1.83  -3.42    +0.0000           3
iter:  47 15:19:03   -27.227915c -1.87  -3.17    +0.0000           5
iter:  48 15:19:05   -27.227931c -2.23  -4.83c   +0.0000           1
iter:  49 15:19:12   -27.227906c -1.99  -4.15c   +0.0000           5
iter:  50 15:19:15   -27.227909c -1.87  -4.53c   +0.0000           2
iter:  51 15:19:20   -27.227866c -1.67  -3.88    +0.0000           3
iter:  52 15:19:23   -27.227794c -1.56  -4.25c   +0.0000           2
iter:  53 15:19:29   -27.227872c -1.72  -3.16    +0.0000           4
iter:  54 15:19:33   -27.227917c -1.94  -4.12c   +0.0000           3
iter:  55 15:19:42   -27.227945c -1.79  -3.92    +0.0000           6
iter:  56 15:19:46   -27.227941c -1.44  -3.96    +0.0000           3
iter:  57 15:19:56   -27.227033c -0.95  -4.52c   +0.0000           7
iter:  58 15:20:01   -27.227739c -1.45  -3.81    +0.0000           3
iter:  59 15:20:08   -27.227927c -1.59  -3.86    +0.0000           5
iter:  60 15:20:13   -27.227971c -2.10  -3.99    +0.0000           3
iter:  61 15:20:21   -27.227810c -1.51  -4.38c   +0.0000           6
iter:  62 15:20:26   -27.227767c -1.58  -3.95    +0.0000           3
iter:  63 15:20:31   -27.227288c -1.33  -4.64c   -0.0000           4
iter:  64 15:20:41   -27.227120c -1.23  -3.98    -0.0000           7
iter:  65 15:20:46   -27.227436c -1.59  -4.31c   -0.0000           3
iter:  66 15:20:50   -27.227683c -0.23  -3.90    -0.0000           3
iter:  67 15:21:00   -27.227522c -1.22  -4.37c   -0.0000           7
iter:  68 15:21:05   -27.227621c -1.49  -3.82    -0.0000           3
iter:  69 15:21:09   -27.227763c -1.60  -3.74    -0.0000           3
iter:  70 15:21:17   -27.227850c -1.96  -3.48    -0.0000           5
iter:  71 15:21:21   -27.227969c -1.92  -3.73    -0.0000           3
iter:  72 15:21:26   -27.227989c -1.72  -3.78    +0.0000           3
iter:  73 15:21:29   -27.227977c -2.10  -4.37c   +0.0000           2
iter:  74 15:21:30   -27.227937c -2.01  -4.70c   +0.0000           1
iter:  75 15:21:38   -27.227912c -2.18  -3.61    +0.0000           5
iter:  76 15:21:41   -27.227914c -2.42  -4.28c   +0.0000           2
iter:  77 15:21:44   -27.227925c -2.39  -4.36c   -0.0000           2
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iter: 790 16:17:12   -27.227909c -3.99  -5.54c   -0.0000           1
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iter: 794 16:17:23   -27.227904c -3.38  -3.04    -0.0000           4
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iter: 799 16:18:03   -27.227854c -2.45  -2.97    -0.0000           5
iter: 800 16:18:12   -27.227997c -2.23  -3.84    -0.0000           6
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iter: 820 16:20:10   -27.227917c -3.12  -1.94    -0.0000           5
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iter: 832 16:20:45   -27.190491  +0.66  -4.49c   -0.0000           9
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iter: 834 16:21:21   -14.678752  +3.20  -3.64    -0.0000          17
iter: 835 16:21:37   -27.225527  -0.49  -3.82    -0.0000          11
iter: 836 16:21:48   -27.226702  -0.81  -2.83    -0.0000           8
iter: 837 16:21:55   -27.227921c -2.45  -3.87    -0.0000           5
iter: 838 16:21:58   -27.227976c -2.07  -4.64c   -0.0000           2
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iter: 840 16:22:02   -27.227960c -3.70  -5.66c   -0.0000           1
iter: 841 16:22:06   -27.227936c -3.38  -3.77    -0.0000           3
iter: 842 16:22:14   -27.227926c -3.12  -3.56    -0.0000           5
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iter: 844 16:22:23   -27.227944c -3.01  -3.31    -0.0000           5
iter: 845 16:22:26   -27.227934c -3.51  -4.23c   -0.0000           2
iter: 846 16:22:37   -27.227855c -2.30  -4.51c   -0.0000           8
iter: 847 16:22:46   -27.227927c -3.59  -3.16    -0.0000           6
iter: 848 16:22:57   -27.227931c -3.09  -3.41    -0.0000           8
iter: 849 16:22:59   -27.227928c -3.85  -5.24c   -0.0000           1
iter: 850 16:23:04   -27.227918c -3.22  -4.11c   -0.0000           2
iter: 851 16:23:15   -27.227899c -2.56  -4.52c   -0.0000           8
iter: 852 16:23:18   -27.227921c -2.85  -4.13c   -0.0000           2
iter: 853 16:23:34   -27.227563c -1.34  -4.97c   -0.0000          11
iter: 854 16:23:47   -27.227950c -2.86  -4.39c   -0.0000           9
iter: 855 16:23:57   -27.227861c -1.94  -3.01    -0.0000           7
iter: 856 16:24:08   -27.227916c -2.46  -4.43c   -0.0000           8
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iter: 865 16:24:33   -27.227909c -2.26  -5.66c   -0.0000           1
iter: 866 16:24:35   -27.227916c -3.15  -5.93c   -0.0000           1
iter: 867 16:24:36   -27.227923c -3.38  -5.91c   -0.0000           1
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iter: 870 16:24:42   -27.227919c -1.81  -5.78c   -0.0000           1
iter: 871 16:24:44   -27.227913c -0.54  -5.27c   -0.0000           1
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iter: 876 16:24:53   -27.227917c -3.45  -6.01c   -0.0000           1
iter: 877 16:24:54   -27.227918c -2.23  -6.19c   -0.0000           1
iter: 878 16:24:56   -27.227917c -1.54  -6.01c   -0.0000           1
iter: 879 16:24:58   -27.227916c -3.45  -6.05c   -0.0000           1
iter: 880 16:25:00   -27.227917c -3.56  -6.77c   -0.0000           1
iter: 881 16:25:02   -27.227917c -3.34  -6.25c   -0.0000           1
iter: 882 16:25:03   -27.227917c -2.70  -6.22c   -0.0000           1
iter: 883 16:25:05   -27.227915c -2.92  -5.79c   -0.0000           1
iter: 884 16:25:07   -27.227916c -3.18  -6.37c   -0.0000           1
iter: 885 16:25:09   -27.227917c -1.82  -6.41c   -0.0000           1
iter: 886 16:25:11   -27.227916c -2.93  -6.40c   -0.0000           1
iter: 887 16:25:12   -27.227916c -3.38  -6.67c   -0.0000           1
iter: 888 16:25:14   -27.227916c -3.35  -6.18c   -0.0000           1
iter: 889 16:25:16   -27.227916c -3.64  -6.63c   -0.0000           1
iter: 890 16:25:18   -27.227917c -3.39  -6.45c   -0.0000           1
iter: 891 16:25:20   -27.227917c -3.80  -6.50c   -0.0000           1
iter: 892 16:25:21   -27.227917c -3.90  -6.75c   -0.0000           1
iter: 893 16:25:23   -27.227917c -3.19  -6.01c   -0.0000           1
iter: 894 16:25:25   -27.227917c -3.36  -7.41c   -0.0000           1
iter: 895 16:25:27   -27.227917c -3.78  -7.05c   -0.0000           1
iter: 896 16:25:29   -27.227917c -4.06  -6.45c   -0.0000           1
iter: 897 16:25:30   -27.227918c -3.92  -6.03c   -0.0000           1
iter: 898 16:25:34   -27.227918c -0.33  -4.24c   -0.0000           2
iter: 899 16:25:35   -27.227918c -3.86  -6.06c   -0.0000           1
iter: 900 16:25:38   -27.227918c -3.70  -7.06c   -0.0000           1
iter: 901 16:25:40   -27.227914c -2.84  -5.51c   -0.0000           1
iter: 902 16:25:42   -27.227913c -2.70  -5.21c   -0.0000           1
iter: 903 16:25:49   -27.227916c -3.00  -2.21    -0.0000           5
iter: 904 16:25:51   -27.227901c -2.12  -4.90c   -0.0000           1
iter: 905 16:25:52   -27.227903c -2.74  -5.80c   -0.0000           1
iter: 906 16:25:54   -27.227916c -3.35  -5.28c   -0.0000           1
iter: 907 16:25:59   -27.227918c -3.35  -4.14c   -0.0000           3
iter: 908 16:26:07   -27.227909c -2.74  -4.19c   -0.0000           6
iter: 909 16:26:16   -27.227920c -3.16  -4.10c   -0.0000           6
iter: 910 16:26:18   -27.227919c -2.92  -5.57c   -0.0000           1
iter: 911 16:26:20   -27.227919c -3.46  -6.06c   -0.0000           1
iter: 912 16:26:22   -27.227919c -3.43  -6.55c   -0.0000           1
iter: 913 16:26:24   -27.227918c -3.37  -6.21c   -0.0000           1
iter: 914 16:26:26   -27.227918c -3.68  -6.31c   -0.0000           1
iter: 915 16:26:28   -27.227918c -3.98  -6.34c   -0.0000           1
iter: 916 16:26:30   -27.227918c -4.23  -6.76c   -0.0000           1
iter: 917 16:26:31   -27.227918c -4.22  -6.42c   -0.0000           1
iter: 918 16:26:33   -27.227918c -4.54  -6.58c   -0.0000           1
iter: 919 16:26:35   -27.227917c -4.18  -6.32c   -0.0000           1
iter: 920 16:26:37   -27.227917c -4.13  -6.15c   -0.0000           1
iter: 921 16:26:39   -27.227917c -4.23  -6.90c   -0.0000           1
iter: 922 16:26:41   -27.227917c -4.18  -6.37c   -0.0000           1
iter: 923 16:26:43   -27.227917c -4.34  -6.39c   -0.0000           1
iter: 924 16:26:44   -27.227917c -4.44  -6.11c   -0.0000           1
iter: 925 16:26:46   -27.227917c -4.23  -5.97c   -0.0000           1
iter: 926 16:26:48   -27.227916c -3.94  -5.62c   -0.0000           1
iter: 927 16:26:51   -27.227916c -4.16  -5.88c   -0.0000           1
iter: 928 16:26:53   -27.227916c -4.16  -5.82c   -0.0000           1
iter: 929 16:26:54   -27.227916c -4.19  -5.77c   -0.0000           1
iter: 930 16:26:56   -27.227916c -3.99  -5.46c   -0.0000           1
iter: 931 16:26:58   -27.227916c -3.96  -5.60c   -0.0000           1
iter: 932 16:27:00   -27.227915c -3.81  -5.55c   -0.0000           1
iter: 933 16:27:02   -27.227915c -3.79  -5.54c   -0.0000           1
iter: 934 16:27:06   -27.227915c -3.86  -3.72    -0.0000           3
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iter: 936 16:27:10   -27.227918c -3.82  -5.84c   -0.0000           1
iter: 937 16:27:12   -27.227918c -4.10  -6.19c   -0.0000           1
iter: 938 16:27:13   -27.227918c -4.33  -5.89c   -0.0000           1
iter: 939 16:27:15   -27.227918c -4.58  -6.12c   -0.0000           1
iter: 940 16:27:17   -27.227919c -4.07  -5.61c   -0.0000           1
iter: 941 16:27:19   -27.227919c -4.08  -5.66c   -0.0000           1
iter: 942 16:27:21   -27.227918c -4.20  -5.73c   -0.0000           1
iter: 943 16:27:22   -27.227918c -4.34  -5.68c   -0.0000           1
iter: 944 16:27:24   -27.227918c -4.31  -5.70c   -0.0000           1
iter: 945 16:27:26   -27.227918c -4.25  -5.55c   -0.0000           1
iter: 946 16:27:28   -27.227918c -4.51  -5.95c   -0.0000           1
iter: 947 16:27:30   -27.227919c -4.41  -5.73c   -0.0000           1
iter: 948 16:27:31   -27.227919c -4.21  -5.81c   -0.0000           1
iter: 949 16:27:33   -27.227919c -4.28  -5.93c   -0.0000           1
iter: 950 16:27:35   -27.227919c -3.92  -6.02c   -0.0000           1
iter: 951 16:27:37   -27.227919c -3.97  -5.79c   -0.0000           1
iter: 952 16:27:39   -27.227920c -4.20  -6.63c   -0.0000           1
iter: 953 16:27:40   -27.227920c -4.44  -6.30c   -0.0000           1
iter: 954 16:27:42   -27.227920c -4.63  -6.20c   -0.0000           1
iter: 955 16:27:44   -27.227920c -4.34  -5.81c   -0.0000           1
iter: 956 16:27:46   -27.227920c -4.08  -5.89c   -0.0000           1
iter: 957 16:27:48   -27.227919c -3.90  -5.50c   -0.0000           1
iter: 958 16:27:49   -27.227920c -4.08  -5.89c   -0.0000           1
iter: 959 16:27:51   -27.227919c -3.85  -5.36c   -0.0000           1
iter: 960 16:27:53   -27.227919c -3.99  -5.56c   -0.0000           1
iter: 961 16:27:57   -27.227917c -3.81  -3.23    -0.0000           3
iter: 962 16:27:59   -27.227917c -4.07  -5.36c   -0.0000           1
iter: 963 16:28:01   -27.227920c -3.53  -4.97c   -0.0000           1
iter: 964 16:28:03   -27.227923c -3.19  -5.19c   -0.0000           1
iter: 965 16:28:07   -27.227923c -3.87  -3.43    -0.0000           3
iter: 966 16:28:09   -27.227921c -3.54  -5.14c   -0.0000           1
iter: 967 16:28:11   -27.227921c -4.08  -5.69c   -0.0000           1
iter: 968 16:28:13   -27.227920c -4.18  -5.83c   -0.0000           1
iter: 969 16:28:15   -27.227918c -3.99  -5.78c   -0.0000           1
iter: 970 16:28:18   -27.227916c -3.70  -4.12c   -0.0000           2
iter: 971 16:28:29   -27.227910c -2.21  -3.79    -0.0000           8
iter: 972 16:28:38   -27.227915c -3.13  -3.05    -0.0000           6
iter: 973 16:28:42   -27.227917c -2.96  -4.15c   -0.0000           2
iter: 974 16:28:51   -27.227899c -2.22  -3.69    -0.0000           6
iter: 975 16:29:03   -27.227924c -3.10  -3.85    -0.0000           9
iter: 976 16:29:06   -27.227924c -3.01  -4.36c   -0.0000           2
iter: 977 16:29:13   -27.227914c -2.39  -3.74    -0.0000           5
iter: 978 16:29:17   -27.227918c -3.05  -4.42c   -0.0000           2
iter: 979 16:29:25   -27.227900c -2.39  -3.60    -0.0000           6
iter: 980 16:29:34   -27.227924c -2.58  -4.48c   -0.0000           6
iter: 981 16:29:37   -27.227915c -2.94  -4.08c   -0.0000           2
iter: 982 16:29:39   -27.227914c -2.86  -5.51c   -0.0000           1
iter: 983 16:29:47   -27.227896c -2.63  -3.74    -0.0000           6
iter: 984 16:29:50   -27.227914c -3.13  -4.31c   -0.0000           2
iter: 985 16:30:00   -27.227932c -2.33  -2.24    -0.0000           7
iter: 986 16:30:09   -27.227926c -2.88  -3.98    -0.0000           6
iter: 987 16:30:11   -27.227919c -2.93  -5.22c   -0.0000           1
iter: 988 16:30:12   -27.227923c -2.52  -5.47c   -0.0000           1
iter: 989 16:30:16   -27.227926c -2.97  -4.55c   -0.0000           2
iter: 990 16:30:17   -27.227924c -3.18  -5.34c   -0.0000           1
iter: 991 16:30:22   -27.227919c -2.86  -4.19c   -0.0000           3
iter: 992 16:30:24   -27.227923c -3.55  -5.46c   -0.0000           1
iter: 993 16:30:25   -27.227923c -3.82  -6.21c   -0.0000           1
iter: 994 16:30:27   -27.227922c -3.62  -6.30c   -0.0000           1
iter: 995 16:30:29   -27.227922c -2.60  -6.19c   -0.0000           1
iter: 996 16:30:35   -27.227497c -1.29  -4.51c   -0.0000           4
iter: 997 16:30:41   -27.227799c -1.78  -4.24c   -0.0000           4
iter: 998 16:30:53   -27.214045  +0.26  -4.72c   -0.0000           9
iter: 999 16:31:06   -27.227860  -1.87  -4.15c   -0.0000           9
iter:1000 16:31:14   -27.227904  -1.34  -3.65    -0.0000           6

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


