[gpaw-users] convergence problem

[Xiaoming Wang]

Dear gpaw users,

 

I am trying to get the band alignment between WSe2 and metals by the GLLBSC
functional. However, it seems hard to get convergence for the ground state
calculations. I played any parameter as suggested on
https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html, but still
failed. Following is my input file, I also attach the ouput. Can anyone give
me some ideas?

 

-----------------------

from gpaw import GPAW,PW,FermiDirac,Mixer,PoissonSolver

from gpaw.utilities import h2gpts

from ase import *

from ase.io import read

import numpy as np

 

 

atoms = read('scater.cif')

atoms.set_pbc([1,1,1])

 

calc = GPAW(mode='lcao',

            kpts={'size':(12,12,1),'gamma':True},

            xc='GLLBSC',

            gpts=h2gpts(0.2, atoms.get_cell(), idiv=16),

            occupations=FermiDirac(width=0.025),

            convergence={'density':1.0e-5},

            maxiter=500,

            txt='scf.out',

            parallel={'sl_auto':True},

            mixer=Mixer(beta=0.01, nmaxold=5, weight=100.0),

            poissonsolver=PoissonSolver(eps=1e-12),

            setups={'W':'6'},

            basis='dzp',

            verbose=0

            )

 

atoms.set_calculator(calc)

atoms.get_potential_energy()

calc.write('scater_gs.gpw',mode='all')

-------------------------------------------

 

Best,

Xiaoming Wang

Postdoc

Rutgers University

 

 

 

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