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

User:   aes38@compute-74
Date:   Mon Oct  2 15:12:21 2023
Arch:   x86_64
Pid:    3951350
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext
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/ammonia/Real/fourthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: False,
                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: 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.)

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: 182.20 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}
  xc: TPSS

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.)

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 288*288*272 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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 239.43 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 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 15:13:15   -13.704301  -0.30  -4.13c   +0.0000           4
iter:   2 15:13:22   -13.709977  -0.10  -3.90    -0.0000           5
iter:   3 15:13:31   -13.715566  -0.35  -3.50    -0.0000           6
iter:   4 15:13:34   -13.717903  -0.89  -3.88    -0.0000           2
iter:   5 15:13:47   -13.717849c -0.53  -4.28c   +0.0000           8
iter:   6 15:13:51   -13.718300c -0.67  -3.96    -0.0000           2
iter:   7 15:14:00   -13.717983c -0.68  -2.84    -0.0000           6
iter:   8 15:14:03   -13.717981c -0.68  -3.87    -0.0000           2
iter:   9 15:14:13   -13.718109c -0.84  -3.97    -0.0000           6
iter:  10 15:14:16   -13.716804c -0.65  -4.13c   +0.0000           2
iter:  11 15:14:21   -13.715652c -0.66  -4.00c   +0.0000           2
iter:  12 15:14:29   -13.714857c -0.67  -3.28    +0.0000           6
iter:  13 15:14:32   -13.715031c -0.77  -4.11c   +0.0000           2
iter:  14 15:14:36   -13.715373c -1.11  -3.86    +0.0000           2
iter:  15 15:14:43   -13.714715c -1.00  -2.91    +0.0000           5
iter:  16 15:14:46   -13.714105c -1.11  -4.52c   +0.0000           2
iter:  17 15:14:51   -13.713371c -1.00  -3.09    +0.0000           3
iter:  18 15:14:56   -13.713153c -1.15  -3.11    +0.0000           3
iter:  19 15:14:59   -13.713279c -1.32  -4.07c   +0.0000           2
iter:  20 15:15:02   -13.713183c -1.44  -3.86    +0.0000           2
iter:  21 15:15:07   -13.712977c -1.69  -3.12    +0.0000           3
iter:  22 15:15:10   -13.712502c -1.42  -4.03c   +0.0000           2
iter:  23 15:15:12   -13.712415c -1.67  -4.21c   +0.0000           1
iter:  24 15:15:16   -13.712420c -1.74  -3.20    +0.0000           3
iter:  25 15:15:21   -13.712278c -1.54  -4.72c   +0.0000           2
iter:  26 15:15:23   -13.712346c -2.10  -4.55c   +0.0000           1
iter:  27 15:15:26   -13.712380c -2.20  -4.20c   +0.0000           2
iter:  28 15:15:31   -13.712329c -2.15  -3.39    +0.0000           3
iter:  29 15:15:34   -13.712262c -2.11  -4.52c   +0.0000           2
iter:  30 15:15:36   -13.712257c -2.06  -4.24c   +0.0000           1
iter:  31 15:15:38   -13.712260c -2.22  -4.42c   +0.0000           1
iter:  32 15:15:40   -13.712237c -2.46  -4.50c   +0.0000           1
iter:  33 15:15:42   -13.712170c -2.54  -4.52c   +0.0000           1
iter:  34 15:15:48   -13.712111c -2.51  -3.10    +0.0000           3
iter:  35 15:15:51   -13.712104c -2.75  -4.84c   +0.0000           1
iter:  36 15:15:53   -13.712121c -2.53  -4.59c   +0.0000           1
iter:  37 15:15:58   -13.712151c -2.31  -3.06    +0.0000           3
iter:  38 15:16:00   -13.712166c -2.85  -4.95c   +0.0000           1
iter:  39 15:16:02   -13.712162c -2.85  -4.87c   +0.0000           1
iter:  40 15:16:06   -13.712147c -3.11  -3.21    +0.0000           3
iter:  41 15:16:08   -13.712129c -2.89  -5.01c   +0.0000           1
iter:  42 15:16:10   -13.712100c -2.77  -4.76c   +0.0000           1
iter:  43 15:16:12   -13.712044c -2.57  -4.58c   +0.0000           1
iter:  44 15:16:14   -13.712036c -2.78  -4.87c   +0.0000           1
iter:  45 15:16:15   -13.712019c -2.75  -4.67c   +0.0000           1
iter:  46 15:16:21   -13.711951c -2.46  -4.33c   +0.0000           4
iter:  47 15:16:23   -13.711938c -2.85  -4.93c   +0.0000           1
iter:  48 15:16:28   -13.711832c -2.12  -3.18    +0.0000           3
iter:  49 15:16:30   -13.711908c -2.67  -4.76c   +0.0000           1
iter:  50 15:16:32   -13.711897c -2.62  -4.93c   +0.0000           1
iter:  51 15:16:33   -13.711886c -2.67  -4.97c   +0.0000           1
iter:  52 15:16:35   -13.711863c -2.65  -4.84c   +0.0000           1
iter:  53 15:16:37   -13.711871c -3.10  -5.15c   +0.0000           1
iter:  54 15:16:42   -13.711870c -2.87  -3.19    +0.0000           3
iter:  55 15:16:43   -13.711867c -2.99  -5.34c   +0.0000           1
iter:  56 15:16:45   -13.711860c -3.04  -4.79c   +0.0000           1
iter:  57 15:16:50   -13.711842c -2.76  -3.14    +0.0000           3
iter:  58 15:16:52   -13.711844c -3.20  -5.22c   +0.0000           1
iter:  59 15:16:54   -13.711851c -3.17  -4.89c   +0.0000           1
iter:  60 15:17:00   -13.711849c -2.85  -3.17    +0.0000           3
iter:  61 15:17:02   -13.711847c -2.78  -5.19c   +0.0000           1
iter:  62 15:17:04   -13.711837c -2.81  -5.02c   +0.0000           1
iter:  63 15:17:05   -13.711838c -3.47  -5.43c   +0.0000           1
iter:  64 15:17:11   -13.711840c -3.06  -3.21    +0.0000           3
iter:  65 15:17:13   -13.711848c -2.88  -5.41c   +0.0000           1
iter:  66 15:17:15   -13.711852c -3.33  -5.28c   +0.0000           1
iter:  67 15:17:17   -13.711854c -3.35  -5.06c   +0.0000           1
iter:  68 15:17:24   -13.711857c -3.04  -3.15    +0.0000           3
iter:  69 15:17:27   -13.711852c -2.94  -5.30c   +0.0000           1
iter:  70 15:17:28   -13.711846c -2.79  -4.94c   +0.0000           1
iter:  71 15:17:33   -13.711845c -3.45  -3.21    +0.0000           3
iter:  72 15:17:36   -13.711853c -2.96  -5.35c   +0.0000           1
iter:  73 15:17:39   -13.711857c -3.47  -5.53c   +0.0000           1
iter:  74 15:17:41   -13.711859c -3.93  -5.61c   +0.0000           1
iter:  75 15:17:43   -13.711860c -3.51  -5.41c   +0.0000           1
iter:  76 15:17:49   -13.711858c -3.05  -3.20    +0.0000           3
iter:  77 15:17:51   -13.711855c -3.29  -5.25c   +0.0000           1
iter:  78 15:17:56   -13.711847c -2.87  -3.17    +0.0000           3
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iter: 983 16:50:11   -13.711560c -3.79  -3.37    -0.0000           3
iter: 984 16:50:22   -13.710577c -0.32  -4.11c   -0.0000           8
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iter: 988 16:50:46   -13.711552c -2.51  -3.96    -0.0000           6
iter: 989 16:50:52   -13.711567c -3.42  -3.67    -0.0000           4
iter: 990 16:50:57   -13.711564c -2.94  -3.22    -0.0000           3
iter: 991 16:51:07   -13.711568c -2.64  -3.93    -0.0000           7
iter: 992 16:51:10   -13.711576c -2.87  -3.88    -0.0000           2
iter: 993 16:51:24   -13.653785  +0.81  -3.09    -0.0000           9
iter: 994 16:51:35   -13.711957  -1.08  -2.83    -0.0000           8
iter: 995 16:51:50   -13.701553  +0.22  -4.69c   -0.0000          10
iter: 996 16:52:00   -13.711507  -0.78  -3.09    -0.0000           7
iter: 997 16:52:12   -13.711143  -0.15  -3.96    -0.0000           8
iter: 998 16:52:25   -13.712066c -1.08  -3.50    -0.0000           9
iter: 999 16:52:34   -13.711725c -0.85  -3.39    -0.0000           6
iter:1000 16:52:43   -13.711944c -2.11  -3.46    -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


