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

User:   aes38@compute-77
Date:   Thu Aug 17 18:07:12 2023
Arch:   x86_64
Pid:    623586
CWD:    /users/home/aes38/Rydberg/new/water/complex/FDsic/fourthext
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 /users/home/aes38/Rydberg/new/water/complex/fd/fourthext/triplet.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: 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: {force_complex_dtype: True,
         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:
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -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: 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: 132*144*136 grid
  Fine grid: 264*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 264*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: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 325.33 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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: 3
Number of atomic orbitals: 40
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': 'PZ-SIC'},
                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: PM_PZ,
                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: True,
                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:
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -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.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       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: 424.00 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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: 3
Number of atomic orbitals: 40
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   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  18:08:29    0.000000     4.855171     4.855171      4.1e+00      2.2e+00
iter:   2  18:08:37    0.000000     4.371862     4.371862      1.1e+01      1.2e+00
iter:   3  18:08:46    0.000000     3.641104     3.641104      1.3e+00      1.5e+00
iter:   4  18:09:02    0.000000     3.395776     3.395776      2.2e+00      1.3e+00
iter:   5  18:09:11    0.000000     3.243244     3.243244      1.4e+00      8.3e-01
iter:   6  18:09:20    0.000000     3.045110     3.045110      1.4e+00      2.8e-01
iter:   7  18:09:28    0.000000     3.015476     3.015476      1.5e+00      1.8e-01
iter:   8  18:09:36    0.000000     2.989945     2.989945      1.7e+00      2.3e-01
iter:   9  18:09:45    0.000000     2.972970     2.972970      7.6e-01      1.3e-01
iter:  10  18:09:53    0.000000     2.962449     2.962449      3.1e-01      9.5e-02
iter:  11  18:10:01    0.000000     2.958848     2.958848      2.3e-01      1.1e-01
iter:  12  18:10:09    0.000000     2.955947     2.955947      1.8e-01      5.9e-02
iter:  13  18:10:17    0.000000     2.953550     2.953550      3.0e-01      7.6e-02
iter:  14  18:10:25    0.000000     2.952054     2.952054      1.4e-01      7.5e-02
iter:  15  18:10:34    0.000000     2.950994     2.950994      1.3e-01      2.8e-02
iter:  16  18:10:42    0.000000     2.950469     2.950469      1.0e-01      3.2e-02
iter:  17  18:10:50    0.000000     2.949418     2.949418      8.7e-02      3.4e-02
iter:  18  18:11:07    0.000000     2.949000     2.949000      7.4e-02      3.2e-02
iter:  19  18:11:15    0.000000     2.948741     2.948741      7.3e-02      1.6e-02
iter:  20  18:11:23    0.000000     2.948524     2.948524      5.4e-02      1.2e-02
iter:  21  18:11:31    0.000000     2.948369     2.948369      3.2e-02      1.7e-02
iter:  22  18:11:39    0.000000     2.948326     2.948326      5.5e-02      2.5e-02
iter:  23  18:11:48    0.000000     2.948281     2.948281      3.4e-02      1.5e-02
iter:  24  18:11:56    0.000000     2.948236     2.948236      1.7e-02      4.5e-03
iter:  25  18:12:05    0.000000     2.948220     2.948220      9.0e-03      3.3e-03
iter:  26  18:12:13    0.000000     2.948209     2.948209      7.1e-03      3.1e-03
iter:  27  18:12:29    0.000000     2.948208     2.948208      4.8e-03      1.7e-03
iter:  28  18:12:38    0.000000     2.948208     2.948208      3.6e-03      1.3e-03
iter:  29  18:12:46    0.000000     2.948208     2.948208      1.8e-03      5.6e-04
iter:  30  18:12:54    0.000000     2.948208     2.948208      1.8e-03      4.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:33
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:00:57    -2.112771  +0.31  -2.25    -2.0000
iter:   2 19:24:53    -2.250917  +0.19  -1.78    -2.0000
iter:   3 19:34:17    -1.745620  +0.66  -14.66c   -2.0000
iter:   4 19:44:12    -1.531548  +0.58  -15.03c   -2.0000
iter:   5 20:00:09    -1.672967  +0.67  -15.21c   -2.0000
iter:   6 20:11:32    -2.140570  +0.68  -15.32c   -2.0000
iter:   7 20:20:57    -2.034392  +1.27  -15.36c   -2.0000
iter:   8 20:32:20    -1.569860  +1.67  -15.57c   -2.0000
iter:   9 20:58:31    -1.804473  +1.98  -15.27c   -2.0000
iter:  10 21:06:09    -2.014265  +2.33  -15.25c   -2.0000
iter:  11 21:10:17    -0.311635  +2.81  -15.33c   -2.0000
iter:  12 21:23:59     0.978564  +2.64  -15.08c   -2.0000
iter:  13 21:26:29     2.406740  +2.93  -15.22c   -2.0000
iter:  14 21:28:12     1.079323  +2.52  -15.48c   -2.0000
iter:  15 21:29:53    -1.581126  +2.55  -15.73c   -2.0000
iter:  16 21:31:52     3.098487  +3.04  -14.91c   -2.0000
iter:  17 21:33:35     5.879437  +3.36  -15.26c   -2.0000
iter:  18 21:35:22     5.457463  +3.24  -15.46c   -2.0000
iter:  19 21:40:21     2.958291  +3.18  -15.39c   -2.0000
iter:  20 21:42:01     5.915558  +3.39  -15.63c   -2.0000
iter:  21 21:43:41     8.911557  +3.50  -15.39c   -2.0000
iter:  22 21:45:29    20.671386  +3.88  -15.16c   -2.0000
iter:  23 21:47:41     3.357597  +2.60  -14.86c   -2.0000
iter:  24 21:49:30    -0.520409  +2.56  -15.32c   -2.0000
iter:  25 21:51:51     4.300064  +3.14  -14.82c   -2.0000
iter:  26 21:53:39    61.128522  +4.33  -15.29c   -2.0000
iter:  27 21:55:58    13.951188  +3.57  -14.81c   -2.0000
iter:  28 21:58:01    81.110841  +4.43  -15.25c   -2.0000
iter:  29 22:00:09    74.756242  +4.38  -14.98c   -2.0000
iter:  30 22:02:05    49.241760  +4.24  -15.23c   -2.0000
iter:  31 22:04:35    41.172321  +4.16  -14.82c   -2.0000
iter:  32 22:06:51    75.198760  +4.40  -15.14c   -2.0000
iter:  33 22:13:47   397.494344  +5.07  -15.18c   -2.0000
iter:  34 22:16:29   350.184793  +5.00  -14.85c   -2.0000
iter:  35 22:19:59   399.382029  +5.04  -14.93c   -2.0000
iter:  36 22:22:06   512.171441  +5.18  -15.23c   -2.0000
iter:  37 22:25:38   602.678359  +5.23  -14.82c   -2.0000
iter:  38 22:27:35   291.122978  +4.95  -14.57c   -2.0000
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iter: 985 05:51:31    -2.199585c -4.82  -3.66    -2.0000
iter: 986 05:51:38    -2.199585c -5.05  -5.36c   -2.0000
iter: 987 05:52:05    -2.199585c -4.75  -3.96    -2.0000
iter: 988 05:52:12    -2.199585c -4.81  -5.22c   -2.0000
iter: 989 05:52:19    -2.199585c -5.01  -5.00c   -2.0000
iter: 990 05:52:26    -2.199585c -5.00  -5.42c   -2.0000
iter: 991 05:52:53    -2.199585c -4.67  -3.40    -2.0000
iter: 992 05:53:00    -2.199585c -5.28  -5.27c   -2.0000
iter: 993 05:53:27    -2.199585c -4.70  -3.56    -2.0000
iter: 994 05:53:34    -2.199585c -4.83  -5.53c   -2.0000
iter: 995 05:53:40    -2.199585c -5.25  -5.23c   -2.0000
iter: 996 05:53:47    -2.199585c -4.90  -5.53c   -2.0000
iter: 997 05:53:54    -2.199585c -5.06  -5.33c   -2.0000
iter: 998 05:54:28    -2.199585c -4.96  -3.82    -2.0000
iter: 999 05:54:35    -2.199585c -4.36  -5.37c   -2.0000
iter:1000 05:54:42    -2.199585c -4.85  -5.10c   -2.0000

Did not converge!

Here are some tips:

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

See details here:

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


