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

User:   aes38@compute-42
Date:   Wed Aug 23 07:29:19 2023
Arch:   x86_64
Pid:    456776
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal/fourthext
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 /users/home/aes38/Rydberg/new/ammonia/Real/fourthext/mixed.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: 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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.61 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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: PM,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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.)

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: PZ-SIC
       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: 335.61 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:23:08    -9.162626  +0.10  -3.04    -0.0000
iter:   2 07:27:29    -9.245833  -0.28  -3.65    -0.0000
iter:   3 07:34:39    -9.285299  -0.72  -5.41c   -0.0000
iter:   4 07:47:53    -9.286358  +0.73  -4.44c   -0.0000
iter:   5 07:52:02    -9.171977  +2.25  -3.69    -0.0000
iter:   6 08:01:37    -8.763499  +1.26  -14.57c   -0.0000
iter:   7 08:46:59    -9.323491  +0.58  -4.71c   +0.0000
iter:   8 08:58:30    -9.329883  +0.54  -4.00    +0.0000
iter:   9 09:11:05    -9.340082  +0.19  -4.46c   +0.0000
iter:  10 09:23:24    -9.303079  +1.17  -4.32c   +0.0000
iter:  11 09:36:05    -9.344629  -0.34  -4.24c   +0.0000
iter:  12 09:44:19    -9.346190  -0.88  -2.97    +0.0000
iter:  13 09:56:02    -9.346108c -0.40  -3.66    +0.0000
iter:  14 10:02:05    -9.343202c +0.23  -3.54    +0.0000
iter:  15 10:11:53    -9.346731c -0.37  -2.19    +0.0000
iter:  16 10:19:31    -9.347961  -1.39  -4.47c   +0.0000
iter:  17 10:25:03    -9.348099c -1.37  -4.12c   +0.0000
iter:  18 10:30:55    -9.348040c -0.99  -4.83c   +0.0000
iter:  19 10:33:41    -9.346827c -0.25  -4.42c   +0.0000
iter:  20 10:35:44    -9.348327c -1.90  -4.17c   +0.0000
iter:  21 10:36:30    -9.348370c -3.18  -5.68c   +0.0000
iter:  22 10:38:10    -9.348364c -2.07  -4.40c   +0.0000
iter:  23 10:40:31    -9.348361c -1.90  -4.91c   +0.0000
iter:  24 10:42:10    -9.348327c -1.59  -3.82    +0.0000
iter:  25 10:42:19    -9.348399c -3.44  -4.12c   +0.0000
iter:  26 10:43:48    -9.348401c -3.41  -4.51c   +0.0000
iter:  27 10:46:15    -9.348397c -2.56  -4.29c   +0.0000
iter:  28 10:48:14    -9.348376c -1.97  -4.45c   +0.0000
iter:  29 10:48:23    -9.348406c -4.07  -4.73c   +0.0000
iter:  30 10:48:32    -9.348406c -4.17  -4.76c   +0.0000
iter:  31 10:50:50    -9.348407c -3.39  -4.44c   +0.0000
iter:  32 10:50:59    -9.348407c -3.85  -4.11c   +0.0000
iter:  33 10:51:08    -9.348407c -3.39  -4.36c   +0.0000
iter:  34 10:51:18    -9.348405c -2.87  -4.60c   +0.0000
iter:  35 10:51:27    -9.348408c -4.24  -4.96c   +0.0000
iter:  36 10:51:36    -9.348409c -4.62  -5.03c   +0.0000
iter:  37 10:53:02    -9.348409c -3.95  -5.11c   +0.0000
iter:  38 10:54:43    -9.348409c -3.98  -3.49    +0.0000
iter:  39 10:57:30    -9.259757  +0.99  -1.66    +0.0000
iter:  40 10:59:56    -9.127244  +1.06  -14.86c   +0.0000
iter:  41 11:02:05    -9.881128  +1.22  -15.52c   +0.0000
iter:  42 11:03:26    -9.541468  +1.52  -15.36c   +0.0000
iter:  43 11:08:57    -8.001455  +0.44  -15.51c   -0.0000
iter:  44 11:10:25    -8.037310  +1.46  -15.32c   -0.0000
iter:  45 11:12:30    -8.933468  +0.10  -15.46c   -0.0000
iter:  46 11:18:59    -8.919144  -0.66  -4.05c   +0.0000
iter:  47 11:22:03    -8.916929  +0.72  -4.06c   +0.0000
iter:  48 11:26:42    -8.821462  +1.56  -4.99c   +0.0000
iter:  49 11:30:02    -8.927760  +0.65  -4.18c   +0.0000
iter:  50 11:32:40    -8.942974  +0.25  -3.84    +0.0000
iter:  51 11:34:21    -8.945201  +0.21  -4.04c   +0.0000
iter:  52 11:36:12    -8.931050  +0.90  -4.44c   +0.0000
iter:  53 11:38:02    -8.867610  +1.46  -4.23c   +0.0000
iter:  54 11:39:49    -8.954107  -0.66  -3.97    +0.0000
iter:  55 11:41:24    -8.954963  -1.54  -4.40c   +0.0000
iter:  56 11:42:59    -8.955513c -1.41  -4.22c   -0.0000
iter:  57 11:44:21    -8.954535c -0.31  -4.29c   -0.0000
iter:  58 11:45:59    -8.951464  +0.23  -4.22c   +0.0000
iter:  59 11:48:18    -8.955992  -1.85  -3.89    +0.0000
iter:  60 11:48:54    -8.956054  -2.88  -5.11c   -0.0000
iter:  61 11:50:28    -8.955987c -1.38  -4.56c   -0.0000
iter:  62 11:51:58    -8.955703c -0.83  -4.48c   -0.0000
iter:  63 11:53:28    -8.956105c -2.15  -4.02c   -0.0000
iter:  64 11:54:42    -8.956128c -2.98  -3.73    -0.0000
iter:  65 11:55:12    -8.956124c -2.47  -3.30    -0.0000
iter:  66 11:56:03    -8.956118c -2.17  -4.36c   -0.0000
iter:  67 11:56:39    -8.956126c -2.42  -5.01c   -0.0000
iter:  68 11:56:44    -8.956136c -3.61  -4.75c   -0.0000
iter:  69 11:57:21    -8.956137c -3.94  -5.27c   -0.0000
iter:  70 11:57:26    -8.956137c -3.47  -4.63c   -0.0000
iter:  71 11:58:17    -8.956135c -3.03  -4.78c   -0.0000
iter:  72 11:59:01    -8.956137c -4.26  -4.96c   -0.0000
iter:  73 11:59:46    -8.956137c -4.47  -4.27c   -0.0000
iter:  74 11:59:52    -8.956137c -3.96  -4.84c   -0.0000
iter:  75 11:59:57    -8.956137c -3.82  -4.75c   -0.0000
iter:  76 12:00:03    -8.956137c -4.29  -5.01c   -0.0000
iter:  77 12:00:08    -8.956137c -4.95  -5.50c   -0.0000
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iter: 902 00:43:36    -8.951827  -0.30  -1.71    -0.0000
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iter: 906 00:51:02    -8.956067c -1.85  -4.41c   -0.0000
iter: 907 00:52:36    -8.955923c -1.15  -4.18c   -0.0000
iter: 908 00:54:08    -8.956119c -2.89  -4.15c   -0.0000
iter: 909 00:54:56    -8.956123c -3.02  -4.69c   +0.0000
iter: 910 00:56:26    -8.956119c -2.41  -4.33c   +0.0000
iter: 911 00:57:35    -8.956075c -1.69  -4.46c   -0.0000
iter: 912 00:59:11    -8.956132c -3.17  -3.77    -0.0000
iter: 913 01:00:01    -8.956135c -3.87  -4.43c   -0.0000
iter: 914 01:00:07    -8.956134c -3.19  -4.50c   -0.0000
iter: 915 01:00:37    -8.956133c -2.98  -6.03c   -0.0000
iter: 916 01:01:25    -8.956136c -3.48  -4.28c   -0.0000
iter: 917 01:01:30    -8.956137c -4.79  -4.99c   -0.0000
iter: 918 01:01:36    -8.956137c -4.67  -4.92c   -0.0000
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iter: 921 01:01:52    -8.956137c -5.19  -5.22c   -0.0000
iter: 922 01:01:57    -8.956137c -4.25  -4.98c   -0.0000
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iter: 925 01:02:14    -8.956137c -4.64  -5.10c   -0.0000
iter: 926 01:02:19    -8.956137c -4.63  -5.20c   -0.0000
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iter: 941 01:08:02    -8.956136c -4.11  -4.24c   -0.0000
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iter: 947 01:14:47    -8.956136c -4.13  -4.66c   -0.0000
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iter: 949 01:16:45    -8.956137c -4.27  -3.82    -0.0000
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iter: 959 01:27:52    -8.956136c -3.61  -4.71c   -0.0000
iter: 960 01:28:34    -8.956137c -4.80  -5.29c   -0.0000
iter: 961 01:29:19    -8.956137c -4.41  -5.46c   -0.0000
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iter: 964 01:31:36    -8.956134c -3.03  -3.86    -0.0000
iter: 965 01:32:49    -8.956136c -3.62  -4.35c   -0.0000
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iter: 967 01:33:19    -8.956137c -5.27  -5.13c   -0.0000
iter: 968 01:33:25    -8.956137c -7.22  -5.63c   -0.0000
iter: 969 01:33:30    -8.956137c -4.91  -4.97c   -0.0000
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iter: 973 01:36:26    -8.956137c -3.94  -5.70c   -0.0000
iter: 974 01:38:04    -8.956116c -3.54  -4.66c   -0.0000
iter: 975 01:39:42    -8.956129c -2.53  -4.07c   -0.0000
iter: 976 01:41:20    -8.955800c -0.89  -4.90c   -0.0000
iter: 977 01:42:56    -8.956137c -4.49  -4.63c   -0.0000
iter: 978 01:43:01    -8.956137c -4.92  -5.13c   -0.0000
iter: 979 01:43:43    -8.956137c -5.25  -4.83c   -0.0000
iter: 980 01:44:24    -8.956137c -4.74  -4.74c   -0.0000
iter: 981 01:45:34    -8.956137c -5.57  -4.43c   -0.0000
iter: 982 01:46:16    -8.956137c -5.46  -4.62c   -0.0000
iter: 983 01:48:04    -8.956066c -2.83  -4.52c   -0.0000
iter: 984 01:49:43    -8.956135c -3.35  -3.84    -0.0000
iter: 985 01:51:17    -8.956016c -1.34  -4.06c   -0.0000
iter: 986 01:52:53    -8.956137c -4.02  -4.76c   -0.0000
iter: 987 01:53:29    -8.956137c -4.38  -5.20c   -0.0000
iter: 988 01:53:34    -8.956137c -4.94  -5.31c   -0.0000
iter: 989 01:53:40    -8.956137c -5.70  -6.08c   -0.0000
iter: 990 01:53:45    -8.956137c -5.51  -5.58c   -0.0000
iter: 991 01:54:16    -8.956137c -4.61  -4.99c   -0.0000
iter: 992 01:54:21    -8.956137c -4.62  -5.28c   -0.0000
iter: 993 01:55:10    -8.956137c -4.84  -4.76c   -0.0000
iter: 994 01:56:51    -8.956135c -4.23  -4.46c   -0.0000
iter: 995 01:58:10    -8.956132c -2.80  -4.11c   -0.0000
iter: 996 01:59:51    -8.956091c -1.76  -3.98    -0.0000
iter: 997 02:01:26    -8.956137c -5.34  -4.47c   -0.0000
iter: 998 02:02:08    -8.956137c -5.23  -5.01c   -0.0000
iter: 999 02:02:14    -8.956137c -6.21  -5.69c   -0.0000
iter:1000 02:02:55    -8.956137c -5.17  -5.29c   -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


