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

User:   aes38@compute-43
Date:   Thu Aug 24 13:12:24 2023
Arch:   x86_64
Pid:    627366
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: 339.61 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: 924.87 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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 13:13:07    -9.805317  +0.58  -4.00    +0.0000
iter:   2 13:16:19   -10.224891  +0.76  -1.79    -0.0000
iter:   3 13:16:42   -10.312847  +0.32  -2.43    +0.0000
iter:   4 13:17:04   -10.297630  +0.02  -2.66    -0.0000
iter:   5 13:17:27   -10.318764  -0.13  -2.84    -0.0000
iter:   6 13:17:48   -10.330614  -0.17  -2.92    -0.0000
iter:   7 13:18:09   -10.313436  -0.21  -2.97    -0.0000
iter:   8 13:18:29   -10.323371  -0.19  -3.10    -0.0000
iter:   9 13:18:49   -10.313734  -0.18  -3.07    -0.0000
iter:  10 13:19:09   -10.322764  -0.13  -3.13    -0.0000
iter:  11 13:19:29   -10.330860  -0.05  -3.02    +0.0000
iter:  12 13:19:49   -10.313892  -0.13  -3.05    -0.0000
iter:  13 13:20:09   -10.321138  -0.08  -3.18    +0.0000
iter:  14 13:20:30   -10.311094  -0.13  -3.10    -0.0000
iter:  15 13:20:50   -10.318997  -0.07  -3.56    -0.0000
iter:  16 13:21:10   -10.326305  -0.08  -3.14    -0.0000
iter:  17 13:21:30   -10.308460  -0.05  -3.36    +0.0000
iter:  18 13:21:50   -10.315445  -0.00  -3.68    -0.0000
iter:  19 13:22:11   -10.304580  +0.04  -3.12    -0.0000
iter:  20 13:22:31   -10.315807  +0.17  -3.13    +0.0000
iter:  21 13:22:52   -10.311928  +0.36  -3.21    -0.0000
iter:  22 13:23:12   -10.304374  +0.69  -3.20    -0.0000
iter:  23 13:23:33   -10.279569  +0.44  -3.43    -0.0000
iter:  24 13:23:53   -10.269171  +0.75  -2.97    -0.0000
iter:  25 13:24:14   -10.265603  +0.95  -2.99    -0.0000
iter:  26 13:24:34   -10.353157  +0.65  -2.83    -0.0000
iter:  27 13:24:54   -10.490693  +1.31  -2.75    -0.0000
iter:  28 13:25:15   -10.432469  +1.19  -2.76    -0.0000
iter:  29 13:25:35   -10.438291  +1.13  -3.04    -0.0000
iter:  30 13:25:55   -10.417468  +1.04  -2.96    -0.0000
iter:  31 13:26:17   -10.424524  +0.93  -3.24    -0.0000
iter:  32 13:26:37   -10.415007  +0.93  -3.06    -0.0000
iter:  33 13:26:58   -10.406038  +0.83  -3.03    -0.0000
iter:  34 13:27:19   -10.414373  +0.80  -3.02    +0.0000
iter:  35 13:27:39   -10.384588  +0.74  -2.93    +0.0000
iter:  36 13:28:00   -10.399611  +0.75  -3.10    -0.0000
iter:  37 13:28:20   -10.407453  +0.76  -3.01    +0.0000
iter:  38 13:28:41   -10.379229  +0.66  -2.95    -0.0000
iter:  39 13:29:01   -10.394486  +0.70  -3.16    -0.0000
iter:  40 13:29:21   -10.401780  +0.70  -3.10    -0.0000
iter:  41 13:29:42   -10.397923  +0.72  -3.22    -0.0000
iter:  42 13:30:02   -10.391390  +0.75  -3.29    -0.0000
iter:  43 13:30:22   -10.403406  +0.71  -3.29    -0.0000
iter:  44 13:30:43   -10.382676  +0.68  -3.34    -0.0000
iter:  45 13:31:03   -10.390246  +0.68  -3.53    -0.0000
iter:  46 13:31:24   -10.365265  +0.62  -3.13    -0.0000
iter:  47 13:31:44   -10.378667  +0.68  -3.53    -0.0000
iter:  48 13:32:04   -10.383867  +0.67  -3.40    -0.0000
iter:  49 13:32:24   -10.378493  +0.69  -3.75    -0.0000
iter:  50 13:32:45   -10.386278  +0.76  -3.29    -0.0000
iter:  51 13:33:05   -10.369054  +0.78  -3.15    -0.0000
iter:  52 13:33:25   -10.375820  +0.95  -3.20    -0.0000
iter:  53 13:33:45   -10.369999  +1.15  -3.19    -0.0000
iter:  54 13:34:06   -10.355788  +0.95  -3.29    -0.0000
iter:  55 13:34:26   -10.345841  +0.83  -3.25    -0.0000
iter:  56 13:34:46   -10.371656  +0.88  -2.94    -0.0000
iter:  57 13:35:06   -10.338871  +0.78  -2.98    +0.0000
iter:  58 13:35:27   -10.366226  +0.88  -2.96    -0.0000
iter:  59 13:35:47   -10.334012  +0.79  -2.95    -0.0000
iter:  60 13:36:07   -10.346530  +0.84  -3.15    -0.0000
iter:  61 13:36:29   -10.350321  +0.89  -3.06    +0.0000
iter:  62 13:36:50   -10.347169c +0.96  -3.11    -0.0000
iter:  63 13:37:11   -10.357710  +1.08  -2.97    +0.0000
iter:  64 13:37:32   -10.341063  +1.26  -3.04    -0.0000
iter:  65 13:37:53   -10.331926  +1.09  -3.05    -0.0000
iter:  66 13:38:14   -10.320401  +1.19  -2.98    -0.0000
iter:  67 13:38:35   -10.318441  +1.57  -3.00    -0.0000
iter:  68 13:38:56   -10.293395  +1.31  -3.20    -0.0000
iter:  69 13:39:17   -10.282303  +1.51  -3.13    -0.0000
iter:  70 13:39:38   -10.262640  +1.36  -3.31    -0.0000
iter:  71 13:39:59   -10.250382  +1.48  -3.18    -0.0000
iter:  72 13:40:32   -10.351156  -1.78  -1.78    +0.0000
iter:  73 13:40:53   -10.364371  +1.10  -3.00    -0.0000
iter:  74 13:41:14   -10.352701  +1.09  -3.17    -0.0000
iter:  75 13:41:35   -10.360629  +1.15  -3.15    -0.0000
iter:  76 13:41:56   -10.321986  +1.43  -3.08    -0.0000
iter:  77 13:42:17   -10.322544  +1.32  -3.41    -0.0000
iter:  78 13:42:40   -10.306098  +1.42  -3.12    -0.0000
iter:  79 13:43:01   -10.282863  +1.64  -3.03    -0.0000
iter:  80 13:43:34   -11.542496  -1.29  -3.42    -0.0000
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iter: 982 20:12:00   -10.851042  +1.06  -2.63    -0.0000
iter: 983 20:12:26   -10.841137  +1.10  -2.73    -0.0000
iter: 984 20:12:49   -10.823477  +1.32  -2.76    -0.0000
iter: 985 20:13:12   -10.800662  +1.44  -2.62    -0.0000
iter: 986 20:13:35   -10.749852  +1.83  -2.81    -0.0000
iter: 987 20:14:02   -11.019341  +1.65  -2.78    -0.0000
iter: 988 20:14:30   -10.939768  +1.14  -2.75    -0.0000
iter: 989 20:14:53   -10.901189  +0.69  -2.75    -0.0000
iter: 990 20:15:16   -10.866266  +1.22  -2.70    -0.0000
iter: 991 20:15:38   -10.833450  +1.19  -2.81    -0.0000
iter: 992 20:16:02   -10.879073  +0.83  -2.82    -0.0000
iter: 993 20:16:25   -10.860283  +1.21  -2.82    -0.0000
iter: 994 20:16:52   -10.858654  +1.29  -2.86    -0.0000
iter: 995 20:17:20   -10.857486c +1.43  -2.70    -0.0000
iter: 996 20:17:48   -10.829605  +1.59  -2.62    -0.0000
iter: 997 20:18:17   -10.862010  +1.00  -2.82    -0.0000
iter: 998 20:18:45   -10.718573  +1.73  -0.92    -0.0000
iter: 999 20:19:14   -10.757298  +1.64  -2.80    -0.0000
iter:1000 20:19:42   -10.737137  +1.76  -2.79    -0.0000

Did not converge!

Here are some tips:

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

See details here:

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


