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

User:   aes38@compute-37
Date:   Fri Sep 22 15:07:44 2023
Arch:   x86_64
Pid:    1014522
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/fourthext/coptri
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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 ../triplet.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:
  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: 186.73 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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:
  convergence: {eigenstates: 1e-06}
  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}

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: 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.)

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: 244.91 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:08:42   -10.128498  -0.26  -0.84    -0.0000           1
iter:   2 15:09:41   -10.240104  -0.20  -0.82    -0.0000           1
iter:   3 15:09:54   -10.405489  -1.59  -3.59    +0.0000           3
iter:   4 15:09:59   -10.395921  +1.29  -2.78    +0.0000           7
iter:   5 15:10:08   -10.350949  +1.57  -3.63    +0.0000          17
iter:   6 15:10:14   -10.689153  +0.96  -4.37c   +0.0000          10
iter:   7 15:10:20   -10.770487  +0.91  -4.25c   +0.0000          10
iter:   8 15:10:27    -7.645147  +2.98  -4.80c   -0.0000           8
iter:   9 15:10:31    -8.180049  +2.89  -4.68c   -0.0000           7
iter:  10 15:11:16   -10.055056  +1.00  -1.66    -0.0000          80
iter:  11 15:11:24   -10.821530  -0.44  -3.75    -0.0000           4
iter:  12 15:11:27   -10.785584  +1.57  -3.48    -0.0000           5
iter:  13 15:11:34    -9.014209  +2.82  -3.45    -0.0000          10
iter:  14 15:11:40    -9.945960  +1.79  -0.82    +0.0000           1
iter:  15 15:12:35    -9.584495  +2.35  -0.90    +0.0000           1
iter:  16 15:12:46   -10.017553  +1.65  -2.97    -0.0000          10
iter:  17 15:12:55   -10.614376  +1.95  -1.65    +0.0000          10
iter:  18 15:13:06    -9.983643  +1.37  -3.11    +0.0000           9
iter:  19 15:13:11   -10.051231  +0.97  -4.00c   +0.0000           8
iter:  20 15:13:17   -10.031806  +1.51  -2.10    -0.0000          10
iter:  21 15:13:33   -10.073441  +0.27  -1.67    +0.0000          10
iter:  22 15:13:48   -10.240598  -0.21  -3.24    -0.0000          12
iter:  23 15:13:54    -9.376125  +2.33  -1.66    -0.0000          10
iter:  24 15:14:02   -10.944268  +0.41  -2.97    -0.0000           6
iter:  25 15:14:06   -10.828189  +1.13  -2.89    -0.0000           7
iter:  26 15:14:09   -10.827882  +0.96  -3.66    -0.0000           6
iter:  27 15:14:15   -10.611513  +1.62  -4.13c   -0.0000           9
iter:  28 15:14:19   -10.891700  +0.05  -3.86    -0.0000           8
iter:  29 15:14:24   -10.914742  +1.02  -4.19c   -0.0000           9
iter:  30 15:14:30   -11.027582  +1.14  -4.31c   -0.0000          10
iter:  31 15:14:40    -9.883569  +1.82  -4.33c   -0.0000          11
iter:  32 15:14:46   -10.072878  +0.62  -1.70    -0.0000          10
iter:  33 15:14:52   -10.187158  +0.84  -0.78    -0.0000           1
iter:  34 15:15:54   -10.224465  -0.25  -3.94    +0.0000           8
iter:  35 15:16:02   -10.158662  +0.69  -2.66    +0.0000          10
iter:  36 15:16:13   -10.031906  +1.48  -1.79    +0.0000          10
iter:  37 15:16:20   -10.181483  +1.05  -0.76    -0.0000           1
iter:  38 15:17:23   -10.379127  +0.03  -4.62c   -0.0000          13
iter:  39 15:17:28   -10.387821  +0.22  -3.50    -0.0000           9
iter:  40 15:17:34   -10.108577  +1.41  -1.74    -0.0000          10
iter:  41 15:17:45   -10.349959  +0.14  -2.58    +0.0000           9
iter:  42 15:17:51   -10.110560  +1.40  -1.68    +0.0000          10
iter:  43 15:17:59   -10.458817  -0.42  -2.59    -0.0000           6
iter:  44 15:18:04   -10.436891  +1.29  -4.05c   -0.0000           8
iter:  45 15:18:08    -9.982114  +2.27  -3.57    -0.0000           7
iter:  46 15:18:14   -10.096879  +2.16  -3.90    -0.0000           7
iter:  47 15:18:19   -10.385075  +1.87  -3.34    -0.0000          10
iter:  48 15:18:25   -10.269886  +1.92  -4.47c   -0.0000           8
iter:  49 15:18:31   -10.587185  +1.17  -3.98    -0.0000          10
iter:  50 15:18:37   -10.666673  +0.50  -4.43c   -0.0000           9
iter:  51 15:18:45   -10.767727  +1.03  -3.66    -0.0000          14
iter:  52 15:18:52    -9.294754  +2.71  -2.06    -0.0000          12
iter:  53 15:19:00   -10.696349  +1.62  -5.01c   -0.0000          15
iter:  54 15:19:09   -10.817419  +0.55  -4.60c   -0.0000          15
iter:  55 15:19:17   -10.809911  +0.98  -4.67c   -0.0000          15
iter:  56 15:19:26   -10.829827  +1.03  -4.00    -0.0000          16
iter:  57 15:20:24   -10.835870  +1.01  -1.62    -0.0000         101
iter:  58 15:20:35   -10.804387  +1.34  -4.64c   -0.0000          20
iter:  59 15:21:31   -10.580969  +1.83  -3.08    -0.0000         101
iter:  60 15:21:41   -10.860645  +0.98  -3.44    -0.0000           9
iter:  61 15:21:45   -10.898294  +0.29  -4.11c   -0.0000           7
iter:  62 15:21:55   -10.901427  +0.04  -4.77c   -0.0000          18
iter:  63 15:22:02   -10.912712  -0.12  -3.93    -0.0000          11
iter:  64 15:22:09   -10.915853  -0.16  -3.74    -0.0000          11
iter:  65 15:23:03   -10.920808  -0.50  -1.64    -0.0000         101
iter:  66 15:23:10   -10.820892  +1.59  -4.10c   -0.0000          13
iter:  67 15:23:15   -10.819721  +1.58  -4.28c   -0.0000           9
iter:  68 15:23:21   -11.076430  +1.04  -1.62    -0.0000          10
iter:  69 15:23:28    -4.517238  +3.32  -5.07c   +0.0000           8
iter:  70 15:23:32    -1.916783  +3.47  -4.90c   +0.0000           6
iter:  71 15:23:38    -8.849856  +2.66  -1.67    +0.0000          10
iter:  72 15:23:48    -9.953878  +1.71  -3.20    +0.0000          10
iter:  73 15:23:56    -9.932954  +1.96  -1.60    +0.0000          10
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iter: 913 18:38:37   -10.881917c -4.02  -3.44    +0.0000           9
iter: 914 18:38:38   -10.881920c -4.26  -4.40c   +0.0000           2
iter: 915 18:38:50   -10.881797c -1.94  -2.72    +0.0000          21
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iter: 944 18:43:09   -10.881913c -3.66  -4.07c   +0.0000           7
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iter: 980 18:47:07   -10.881815c -1.85  -2.70    -0.0000          12
iter: 981 18:47:14   -10.881703c -1.22  -3.54    -0.0000          13
iter: 982 18:47:19   -10.881893c -3.37  -2.27    +0.0000           8
iter: 983 18:47:21   -10.881903c -3.32  -3.71    -0.0000           4
iter: 984 18:47:24   -10.881763c -1.22  -3.78    -0.0000           4
iter: 985 18:47:28   -10.881793c -1.33  -2.53    -0.0000           8
iter: 986 18:47:30   -10.881918c -2.37  -3.31    -0.0000           3
iter: 987 18:47:34   -10.881920c -3.24  -2.99    -0.0000           7
iter: 988 18:47:36   -10.881933c -3.23  -3.89    -0.0000           2
iter: 989 18:47:44   -10.881854c -2.23  -2.76    -0.0000          14
iter: 990 18:47:49   -10.881926c -3.07  -3.97    -0.0000           9
iter: 991 18:47:52   -10.881907c -2.02  -2.76    -0.0000           6
iter: 992 18:47:54   -10.881940c -4.09  -3.58    -0.0000           3
iter: 993 18:48:06   -10.881759c -1.58  -2.73    -0.0000          21
iter: 994 18:48:14   -10.881930c -3.59  -3.49    -0.0000          15
iter: 995 18:48:16   -10.881933c -4.50  -3.50    -0.0000           3
iter: 996 18:48:21   -10.881877c -2.03  -2.31    -0.0000           8
iter: 997 18:48:26   -10.881936c -3.82  -2.63    -0.0000           8
iter: 998 18:48:30   -10.881930c -2.80  -2.87    -0.0000           7
iter: 999 18:48:31   -10.881936c -4.25  -4.05c   -0.0000           2
iter:1000 18:48:37   -10.881875c -1.99  -2.58    -0.0000           9

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


