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

User:   aes38@compute-77
Date:   Thu Aug 24 13:13:03 2023
Arch:   x86_64
Pid:    738112
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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 

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: 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: 338.73 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  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.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 954.69 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
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    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:13:45    -9.934658  +0.58  -4.76c   -2.0000
iter:   2 13:14:15   -10.297959  +0.68  -4.45c   -2.0000
iter:   3 13:14:45   -10.396165  +1.22  -3.64    -2.0000
iter:   4 13:15:31   -10.567905  +1.23  -5.11c   -2.0000
iter:   5 13:18:18    -9.836969  +2.47  -1.58    -2.0000
iter:   6 13:18:38   -10.619710  +1.54  -2.02    -2.0000
iter:   7 13:18:59   -10.690852  +0.91  -2.41    -2.0000
iter:   8 13:19:23   -10.741388  +0.13  -4.23c   -2.0000
iter:   9 13:19:42   -10.744749  -0.28  -3.71    -2.0000
iter:  10 13:19:57   -10.787062  -0.25  -4.06c   -2.0000
iter:  11 13:20:13   -10.788391  +0.68  -4.00    -2.0000
iter:  12 13:20:32   -10.754339  +0.90  -2.66    -2.0000
iter:  13 13:20:52   -10.804614  +0.20  -4.55c   -2.0000
iter:  14 13:21:14   -10.817658  -0.10  -4.58c   -2.0000
iter:  15 13:21:32   -10.808821  +0.70  -4.65c   -2.0000
iter:  16 13:21:49   -10.774696  +1.22  -3.77    -2.0000
iter:  17 13:22:05   -10.797896  +0.74  -3.70    -2.0000
iter:  18 13:22:24   -10.776222  +0.65  -1.88    -2.0000
iter:  19 13:22:45   -10.772928  +1.46  -2.97    -2.0000
iter:  20 13:23:05   -10.805308  +1.28  -2.60    -2.0000
iter:  21 13:23:35   -10.758757  +1.06  -4.60c   -2.0000
iter:  22 13:23:49   -10.701665  +1.62  -4.15c   -2.0000
iter:  23 13:24:08   -10.834542  -0.47  -1.79    -2.0000
iter:  24 13:24:29   -10.812359  +0.74  -2.59    -2.0000
iter:  25 13:24:49   -10.868625  +1.00  -2.58    -2.0000
iter:  26 13:25:10   -10.754693  +1.14  -2.78    -2.0000
iter:  27 13:25:41   -11.086488  -1.44  -3.59    -2.0000
iter:  28 13:26:10   -10.788012  +0.99  -3.78    -2.0000
iter:  29 13:26:24   -10.778965  +1.30  -4.51c   -2.0000
iter:  30 13:26:43   -10.845902  -0.96  -2.06    -2.0000
iter:  31 13:27:04   -10.843077  +0.65  -2.49    -2.0000
iter:  32 13:27:34   -10.835916  -0.49  -4.47c   -2.0000
iter:  33 13:27:53   -10.850296  -1.19  -2.01    -2.0000
iter:  34 13:28:14   -10.850069  -0.08  -2.78    -2.0000
iter:  35 13:28:34   -10.849388c -0.06  -2.83    -2.0000
iter:  36 13:28:54   -10.847353c +0.10  -2.85    -2.0000
iter:  37 13:29:15   -10.858884  +0.68  -2.41    -2.0000
iter:  38 13:29:35   -10.838543  +0.56  -2.72    -2.0000
iter:  39 13:30:06   -10.852969  -1.28  -2.01    -2.0000
iter:  40 13:30:38   -10.852833  -1.26  -2.14    -2.0000
iter:  41 13:31:10   -10.850106c -0.24  -3.57    -2.0000
iter:  42 13:31:25   -10.854228  -1.23  -3.84    -2.0000
iter:  43 13:31:41   -10.853136  -0.40  -3.44    -2.0000
iter:  44 13:31:56   -10.854046c -0.48  -3.92    -2.0000
iter:  45 13:32:15   -10.852521c -1.26  -2.48    -2.0000
iter:  46 13:32:44   -10.859690  -1.27  -3.47    -2.0000
iter:  47 13:33:07   -10.858858  +0.04  -4.06c   -2.0000
iter:  48 13:33:21   -10.859697c +0.01  -3.94    -2.0000
iter:  49 13:33:39   -10.846316  +0.83  -3.80    -2.0000
iter:  50 13:33:56   -10.832980  +1.07  -4.92c   -2.0000
iter:  51 13:34:16   -10.854242  -1.25  -4.42c   -2.0000
iter:  52 13:34:31   -10.865459  +0.00  -3.90    -2.0000
iter:  53 13:34:42   -10.868338  -0.62  -4.20c   -2.0000
iter:  54 13:34:59   -10.869777  -0.74  -3.99    -2.0000
iter:  55 13:35:12   -10.870149c -0.19  -4.03c   -2.0000
iter:  56 13:35:28   -10.808454  +1.35  -4.26c   -2.0000
iter:  57 13:35:47   -10.764492  -0.54  -1.88    -2.0000
iter:  58 13:36:07   -10.767480  +1.64  -2.74    -2.0000
iter:  59 13:36:36   -10.896596  -1.27  -2.73    -2.0000
iter:  60 13:37:06   -10.756299  -1.22  -2.84    -2.0000
iter:  61 13:37:27   -10.893467  +0.78  -4.67c   -2.0000
iter:  62 13:37:42   -10.898418  +0.77  -4.31c   -2.0000
iter:  63 13:37:58   -10.907053  +0.89  -4.23c   -2.0000
iter:  64 13:38:12   -10.914090  +0.43  -2.98    -2.0000
iter:  65 13:38:27   -10.922848  -0.05  -4.12c   -2.0000
iter:  66 13:38:39   -10.924147  +0.04  -3.93    -2.0000
iter:  67 13:38:53   -10.925707c -0.24  -4.08c   -2.0000
iter:  68 13:39:07   -10.926316c -0.19  -4.40c   -2.0000
iter:  69 13:39:22   -10.921867  +0.50  -4.04c   -2.0000
iter:  70 13:39:41   -10.925264  -1.30  -3.70    -2.0000
iter:  71 13:40:01   -10.927159  -1.36  -3.87    -2.0000
iter:  72 13:40:22   -10.934383  -1.34  -2.19    -2.0000
iter:  73 13:40:52   -10.936012  +0.03  -3.75    -2.0000
iter:  74 13:41:06   -10.937597c -0.04  -4.06c   -2.0000
iter:  75 13:41:24   -10.900156  +1.20  -3.34    -2.0000
iter:  76 13:41:43   -10.710730  -1.24  -3.88    -2.0000
iter:  77 13:41:58   -10.895234  +1.09  -3.93    -2.0000
iter:  78 13:42:09   -10.911915  +0.95  -3.83    -2.0000
iter:  79 13:42:24   -10.854514  +1.50  -4.21c   -2.0000
iter:  80 13:42:40   -10.472011  +2.10  -3.93    -2.0000
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iter: 875 18:06:16   -10.898134c -2.59  -3.05    -2.0000
iter: 876 18:06:36   -10.898141c -2.54  -4.02c   -2.0000
iter: 877 18:06:56   -10.898120c -1.92  -4.65c   -2.0000
iter: 878 18:07:04   -10.898149c -2.76  -3.99    -2.0000
iter: 879 18:07:12   -10.898154c -3.84  -3.99    -2.0000
iter: 880 18:07:32   -10.898150c -2.77  -4.05c   -2.0000
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iter: 884 18:08:23   -10.898157c -3.98  -4.10c   -2.0000
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iter: 886 18:08:58   -10.898157c -4.33  -3.33    -2.0000
iter: 887 18:09:05   -10.898157c -4.76  -4.31c   -2.0000
iter: 888 18:09:20   -10.898141c -2.81  -3.25    -2.0000
iter: 889 18:09:37   -10.898157c -4.40  -3.62    -2.0000
iter: 890 18:09:43   -10.898158c -3.99  -4.03c   -2.0000
iter: 891 18:10:02   -10.898111c -2.80  -2.82    -2.0000
iter: 892 18:10:19   -10.898157c -4.24  -2.78    -2.0000
iter: 893 18:10:25   -10.898160c -4.35  -3.81    -2.0000
iter: 894 18:10:46   -10.897940c -1.34  -4.15c   -2.0000
iter: 895 18:11:10   -10.898112c -1.35  -4.14c   -2.0000
iter: 896 18:11:32   -10.898139c -1.35  -3.30    -2.0000
iter: 897 18:11:49   -10.898148c -3.13  -3.83    -2.0000
iter: 898 18:12:10   -10.898130c -1.35  -1.77    -2.0000
iter: 899 18:12:36   -10.898150c -2.92  -4.38c   -2.0000
iter: 900 18:12:55   -10.898150c -1.35  -4.30c   -2.0000
iter: 901 18:13:07   -10.898155c -3.09  -3.98    -2.0000
iter: 902 18:13:13   -10.898157c -3.50  -3.85    -2.0000
iter: 903 18:13:32   -10.898145c -1.35  -2.85    -2.0000
iter: 904 18:13:57   -10.898156c -3.18  -3.47    -2.0000
iter: 905 18:14:14   -10.898158c -4.16  -3.99    -2.0000
iter: 906 18:14:18   -10.898158c -4.37  -5.49c   -2.0000
iter: 907 18:14:23   -10.898158c -4.55  -4.50c   -2.0000
iter: 908 18:14:28   -10.898158c -3.92  -3.73    -2.0000
iter: 909 18:14:38   -10.898155c -3.11  -3.29    -2.0000
iter: 910 18:14:45   -10.898156c -3.33  -3.15    -2.0000
iter: 911 18:14:59   -10.898154c -3.70  -3.49    -2.0000
iter: 912 18:15:15   -10.898148c -2.78  -3.27    -2.0000
iter: 913 18:15:26   -10.898157c -3.56  -2.89    -2.0000
iter: 914 18:15:32   -10.898156c -2.95  -3.74    -2.0000
iter: 915 18:15:51   -10.898750c -1.23  -1.80    -2.0000
iter: 916 18:16:11   -10.902942  -0.96  -2.65    -2.0000
iter: 917 18:16:36   -10.904818  -1.58  -3.86    -2.0000
iter: 918 18:16:55   -10.900278  -1.23  -1.79    -2.0000
iter: 919 18:17:27   -10.908166  -1.31  -2.66    -2.0000
iter: 920 18:17:48   -10.910994  -1.29  -1.74    -2.0000
iter: 921 18:18:20   -10.911740c -1.30  -1.77    -2.0000
iter: 922 18:18:40   -10.911391c -1.10  -2.71    -2.0000
iter: 923 18:19:04   -10.911801c -1.31  -2.34    -2.0000
iter: 924 18:19:24   -10.912179c -1.32  -2.80    -2.0000
iter: 925 18:19:47   -10.912411c -1.32  -3.33    -2.0000
iter: 926 18:20:13   -10.912652c -1.32  -2.87    -2.0000
iter: 927 18:20:33   -10.912766c -1.31  -2.93    -2.0000
iter: 928 18:21:00   -10.913888c -1.30  -1.71    -2.0000
iter: 929 18:21:20   -10.913093c -2.04  -2.67    -2.0000
iter: 930 18:21:44   -10.913104c -1.31  -2.73    -2.0000
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iter: 932 18:22:31   -10.913478c -2.22  -3.17    -2.0000
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iter: 934 18:23:08   -10.915502c -1.31  -3.69    -2.0000
iter: 935 18:23:26   -10.916187c -2.12  -3.22    -2.0000
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iter: 937 18:24:07   -10.916010c -1.00  -2.74    -2.0000
iter: 938 18:24:38   -10.916453c -1.31  -2.43    -2.0000
iter: 939 18:25:02   -10.916654c -1.32  -4.02c   -2.0000
iter: 940 18:25:16   -10.916741c -2.96  -3.46    -2.0000
iter: 941 18:25:35   -10.917060c -1.32  -2.16    -2.0000
iter: 942 18:25:58   -10.917255c -2.37  -3.18    -2.0000
iter: 943 18:26:17   -10.903273  -0.86  -4.71c   -2.0000
iter: 944 18:26:34   -10.913693  -0.13  -4.13c   -2.0000
iter: 945 18:26:53   -10.915438  -1.12  -1.72    -2.0000
iter: 946 18:27:26   -10.916356c -1.30  -4.39c   -2.0000
iter: 947 18:27:46   -10.916718c -1.32  -3.17    -2.0000
iter: 948 18:27:58   -10.916844c -2.93  -4.19c   -2.0000
iter: 949 18:28:17   -10.917015c -1.28  -1.73    -2.0000
iter: 950 18:28:38   -10.916368c -1.22  -2.92    -2.0000
iter: 951 18:29:09   -10.917073c -1.31  -2.52    -2.0000
iter: 952 18:29:30   -10.917146c -1.47  -3.61    -2.0000
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iter: 955 18:30:49   -10.917090c -1.32  -1.81    -2.0000
iter: 956 18:31:09   -10.917111c -1.48  -2.67    -2.0000
iter: 957 18:31:36   -10.917140c -1.32  -2.53    -2.0000
iter: 958 18:31:56   -10.917212c -1.57  -2.66    -2.0000
iter: 959 18:32:16   -10.917167c -1.64  -2.68    -2.0000
iter: 960 18:32:45   -10.917049c -1.31  -3.35    -2.0000
iter: 961 18:33:05   -10.917135c -1.32  -3.21    -2.0000
iter: 962 18:33:26   -10.917244c -1.32  -1.78    -2.0000
iter: 963 18:34:00   -10.917242c -1.32  -3.19    -2.0000
iter: 964 18:34:20   -10.917241c -1.79  -3.21    -2.0000
iter: 965 18:34:41   -10.917256c -1.58  -2.85    -2.0000
iter: 966 18:35:06   -10.917525c -1.32  -1.74    -2.0000
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iter: 968 18:35:52   -10.917354c -1.30  -1.75    -2.0000
iter: 969 18:36:12   -10.917303c -1.69  -2.66    -2.0000
iter: 970 18:36:33   -10.917232c -1.68  -2.74    -2.0000
iter: 971 18:36:53   -10.917957c -0.91  -3.14    -2.0000
iter: 972 18:37:13   -10.917468c -0.91  -2.66    -2.0000
iter: 973 18:37:33   -10.917122c -1.40  -2.69    -2.0000
iter: 974 18:37:54   -10.917088c -1.25  -2.94    -2.0000
iter: 975 18:38:14   -10.917114c -1.30  -3.29    -2.0000
iter: 976 18:38:34   -10.916934c -1.41  -2.73    -2.0000
iter: 977 18:39:03   -10.917115c -1.32  -2.31    -2.0000
iter: 978 18:39:23   -10.917194c -1.60  -3.49    -2.0000
iter: 979 18:39:51   -10.917184c -1.73  -2.83    -2.0000
iter: 980 18:40:03   -10.917282c -2.26  -4.19c   -2.0000
iter: 981 18:40:22   -10.917194c -1.31  -2.42    -2.0000
iter: 982 18:40:53   -10.917366c -1.31  -3.27    -2.0000
iter: 983 18:41:13   -10.917419c -1.32  -2.18    -2.0000
iter: 984 18:41:33   -10.917810c -1.86  -2.66    -2.0000
iter: 985 18:41:53   -10.917483c -1.99  -2.67    -2.0000
iter: 986 18:42:19   -10.917476c -1.31  -1.83    -2.0000
iter: 987 18:42:52   -10.917444c -1.32  -2.10    -2.0000
iter: 988 18:43:12   -10.917454c -1.61  -2.78    -2.0000
iter: 989 18:43:39   -10.917406c -1.32  -1.96    -2.0000
iter: 990 18:43:59   -10.917383c -1.83  -3.21    -2.0000
iter: 991 18:44:26   -10.917754c -1.32  -3.22    -2.0000
iter: 992 18:44:46   -10.917441c -1.86  -3.06    -2.0000
iter: 993 18:45:13   -10.917566c -1.33  -3.28    -2.0000
iter: 994 18:45:34   -10.917515c -2.05  -2.70    -2.0000
iter: 995 18:45:59   -10.917728c -1.31  -1.95    -2.0000
iter: 996 18:46:19   -10.917592c -2.43  -2.74    -2.0000
iter: 997 18:46:39   -10.917641c -2.41  -3.49    -2.0000
iter: 998 18:47:00   -10.917476c -2.00  -2.67    -2.0000
iter: 999 18:47:28   -10.917736c -1.32  -1.75    -2.0000
iter:1000 18:47:58   -10.917510c -1.32  -2.88    -2.0000

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


