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

User:   aes38@compute-78
Date:   Sun Oct 22 12:48:01 2023
Arch:   x86_64
Pid:    855142
CWD:    /users/home/aes38/Rydberg/new/water/SCAN/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/pw/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*144*140 grid
  Fine grid: 270*288*280 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 270*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1202.64 MiB
  Calculator: 84.67 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.74 MiB
      Arrays: 8.50 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

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

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # 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 270*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1202.64 MiB
  Calculator: 85.65 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.72 MiB
      Arrays: 8.50 MiB
      XC: 0.98 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

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

Number of atoms: 3
Number of atomic orbitals: 23
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:51:12    -5.239654  -1.01  -2.95    +0.0000           7
iter:   2 12:52:56    -5.246231  -1.32  -3.53    +0.0000           9
iter:   3 12:54:29    -5.246315  -1.12  -3.78    +0.0000           8
iter:   4 12:55:26    -5.248796c -1.65  -3.64    +0.0000           5
iter:   5 12:56:36    -5.249276c -1.85  -3.96    +0.0000           6
iter:   6 12:57:45    -5.249406c -1.70  -3.52    +0.0000           6
iter:   7 12:59:05    -5.249444c -1.61  -3.99    +0.0000           7
iter:   8 13:00:02    -5.249620c -2.05  -3.57    -0.0000           5
iter:   9 13:00:59    -5.249639c -2.02  -4.29c   +0.0000           5
iter:  10 13:01:45    -5.249651c -2.46  -3.01    -0.0000           4
iter:  11 13:02:43    -5.249627c -1.88  -3.70    -0.0000           5
iter:  12 13:03:42    -5.249665c -2.64  -4.02c   -0.0000           5
iter:  13 13:04:28    -5.249678c -2.61  -3.53    +0.0000           4
iter:  14 13:05:26    -5.249677c -2.33  -4.21c   +0.0000           5
iter:  15 13:05:50    -5.249685c -2.91  -3.76    +0.0000           2
iter:  16 13:06:36    -5.249683c -2.34  -2.75    +0.0000           4
iter:  17 13:06:47    -5.249687c -2.75  -4.63c   +0.0000           1
iter:  18 13:07:22    -5.249684c -2.37  -3.45    +0.0000           3
iter:  19 13:07:34    -5.249687c -2.76  -4.90c   +0.0000           1
iter:  20 13:08:09    -5.249683c -2.33  -2.94    +0.0000           3
iter:  21 13:08:21    -5.249688c -2.84  -4.71c   +0.0000           1
iter:  22 13:09:07    -5.249679c -2.23  -2.77    +0.0000           4
iter:  23 13:09:19    -5.249688c -2.75  -4.59c   +0.0000           1
iter:  24 13:10:05    -5.249679c -2.22  -3.79    -0.0000           4
iter:  25 13:10:17    -5.249688c -2.74  -4.50c   -0.0000           1
iter:  26 13:11:26    -5.249665c -2.04  -3.93    -0.0000           6
iter:  27 13:11:38    -5.249687c -2.60  -4.27c   -0.0000           1
iter:  28 13:12:31    -5.249617c -1.85  -4.00    -0.0000           5
iter:  29 13:13:12    -5.249685c -2.36  -3.28    -0.0000           4
iter:  30 13:14:04    -5.249661c -1.91  -3.82    +0.0000           5
iter:  31 13:14:13    -5.249687c -2.57  -4.34c   -0.0000           1
iter:  32 13:15:05    -5.249672c -2.05  -3.71    -0.0000           5
iter:  33 13:15:14    -5.249688c -2.61  -4.36c   -0.0000           1
iter:  34 13:16:06    -5.249647c -1.89  -3.64    -0.0000           5
iter:  35 13:16:16    -5.249685c -2.37  -4.14c   -0.0000           1
iter:  36 13:17:27    -5.249526c -1.62  -4.24c   -0.0000           7
iter:  37 13:18:19    -5.249679c -2.19  -3.30    +0.0000           5
iter:  38 13:19:10    -5.249638c -1.78  -3.81    +0.0000           5
iter:  39 13:19:20    -5.249686c -2.45  -4.13c   +0.0000           1
iter:  40 13:20:11    -5.249631c -1.81  -3.65    -0.0000           5
iter:  41 13:20:52    -5.249684c -2.34  -2.90    -0.0000           4
iter:  42 13:21:42    -5.249637c -1.84  -3.64    -0.0000           5
iter:  43 13:22:34    -5.249685c -2.42  -3.75    -0.0000           5
iter:  44 13:23:26    -5.249665c -2.01  -4.15c   -0.0000           5
iter:  45 13:23:57    -5.249687c -2.56  -3.60    -0.0000           3
iter:  46 13:24:48    -5.249666c -2.01  -3.99    -0.0000           5
iter:  47 13:24:58    -5.249686c -2.47  -4.33c   -0.0000           1
iter:  48 13:25:50    -5.249656c -1.94  -3.74    -0.0000           5
iter:  49 13:26:10    -5.249686c -2.45  -3.81    -0.0000           2
iter:  50 13:27:02    -5.249609c -1.75  -3.69    -0.0000           5
iter:  51 13:27:52    -5.249682c -2.31  -3.40    -0.0000           5
iter:  52 13:28:44    -5.249649c -1.84  -3.94    -0.0000           5
iter:  53 13:29:25    -5.249686c -2.50  -3.74    -0.0000           4
iter:  54 13:30:16    -5.249663c -2.01  -3.83    -0.0000           5
iter:  55 13:30:47    -5.249686c -2.47  -3.69    -0.0000           3
iter:  56 13:31:38    -5.249653c -1.90  -3.85    +0.0000           5
iter:  57 13:32:19    -5.249685c -2.45  -1.94    +0.0000           4
iter:  58 13:33:10    -5.249662c -1.99  -3.71    +0.0000           5
iter:  59 13:33:31    -5.249686c -2.52  -3.78    -0.0000           2
iter:  60 13:34:22    -5.249637c -1.84  -3.75    +0.0000           5
iter:  61 13:35:04    -5.249684c -2.38  -3.31    -0.0000           4
iter:  62 13:36:01    -5.249648c -1.89  -3.40    -0.0000           5
iter:  63 13:36:57    -5.249685c -2.51  -3.70    -0.0000           5
iter:  64 13:37:53    -5.249666c -2.05  -3.76    -0.0000           5
iter:  65 13:38:27    -5.249687c -2.54  -3.75    -0.0000           3
iter:  66 13:39:35    -5.249654c -1.94  -4.06c   -0.0000           6
iter:  67 13:40:21    -5.249685c -2.47  -3.72    -0.0000           4
iter:  68 13:41:18    -5.249663c -1.96  -3.61    -0.0000           5
iter:  69 13:42:14    -5.249686c -2.54  -3.66    -0.0000           5
iter:  70 13:43:11    -5.249665c -2.03  -3.84    -0.0000           5
iter:  71 13:43:33    -5.249687c -2.51  -3.64    -0.0000           2
iter:  72 13:44:41    -5.249489c -1.63  -3.47    -0.0000           6
iter:  73 13:45:37    -5.249675c -2.13  -3.47    -0.0000           5
iter:  74 13:46:35    -5.249597c -1.67  -3.01    -0.0000           5
iter:  75 13:47:31    -5.249683c -2.35  -3.52    -0.0000           5
iter:  76 13:48:28    -5.249639c -1.82  -3.23    -0.0000           5
iter:  77 13:49:25    -5.249684c -2.40  -3.59    -0.0000           5
iter:  78 13:50:22    -5.249640c -1.83  -3.62    -0.0000           5
iter:  79 13:51:18    -5.249684c -2.39  -3.71    -0.0000           5
iter:  80 13:52:15    -5.249635c -1.82  -3.59    -0.0000           5
iter:  81 13:53:11    -5.249683c -2.35  -3.69    -0.0000           5
iter:  82 13:54:07    -5.249617c -1.74  -3.40    -0.0000           5
iter:  83 13:55:03    -5.249683c -2.35  -3.73    -0.0000           5
iter:  84 13:55:58    -5.249642c -1.85  -3.32    -0.0000           5
iter:  85 13:56:53    -5.249683c -2.41  -3.39    -0.0000           5
iter:  86 13:57:49    -5.249609c -1.73  -3.27    -0.0000           5
iter:  87 13:58:45    -5.249682c -2.37  -3.37    -0.0000           5
iter:  88 13:59:41    -5.249636c -1.84  -3.28    -0.0000           5
iter:  89 14:00:36    -5.249682c -2.37  -3.68    -0.0000           5
iter:  90 14:01:44    -5.249548c -1.60  -3.14    -0.0000           6
iter:  91 14:02:51    -5.249679c -2.26  -3.46    -0.0000           6
iter:  92 14:03:58    -5.249560c -1.61  -3.60    -0.0000           6
iter:  93 14:05:05    -5.249679c -2.28  -3.94    -0.0000           6
iter:  94 14:06:12    -5.249564c -1.62  -3.77    -0.0000           6
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iter: 983 06:22:56    -5.249688c -4.69  -6.01c   +0.0000           1
iter: 984 06:23:06    -5.249688c -4.40  -6.17c   +0.0000           1
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iter: 987 06:23:36    -5.249688c -4.32  -6.21c   +0.0000           1
iter: 988 06:24:25    -5.249688c -3.86  -3.01    +0.0000           5
iter: 989 06:24:35    -5.249688c -4.48  -5.01c   +0.0000           1
iter: 990 06:25:41    -5.249686c -3.77  -4.31c   +0.0000           6
iter: 991 06:26:37    -5.249688c -3.42  -4.26c   +0.0000           5
iter: 992 06:27:00    -5.249686c -2.83  -3.90    +0.0000           2
iter: 993 06:27:55    -5.249688c -3.43  -4.50c   +0.0000           5
iter: 994 06:28:18    -5.249687c -2.77  -4.36c   +0.0000           2
iter: 995 06:28:28    -5.249688c -3.81  -5.20c   +0.0000           1
iter: 996 06:29:12    -5.249688c -3.52  -2.94    +0.0000           4
iter: 997 06:29:23    -5.249688c -4.25  -5.73c   +0.0000           1
iter: 998 06:29:34    -5.249688c -5.34  -6.11c   +0.0000           1
iter: 999 06:29:46    -5.249688c -4.47  -5.88c   +0.0000           1
iter:1000 06:29:57    -5.249688c -3.88  -5.37c   +0.0000           1

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


