[gpaw-users] convergence problem

[Ask Hjorth Larsen]

Hi

Try increasing the temperature from 0.025 to 0.1.

Best regards
Ask

2016-04-15 3:11 GMT+02:00 Xiaoming Wang via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
> 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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