[Pw_forum] Convergence of RS-GaAs

[mohsen modaresi]

Hi
I suggest that you try this:
ATOMIC_POSITIONS
 Ga 0.00 0.00 0.00---------0.25 0.25 0.25
 As 0.50 0.50 0.50---------- -0.25 -0.25 -0.25
I hope it will be worked.

On 2/15/10, naphtaly moro <moronaphtaly84 at gmail.com> wrote:
> Dear All,
> I am trying to do an SCF calculation on GaAs with a Rocksalt
> structure. The calculations does not converge, I have tried to
> increase the Ecut up to 200Ryd but still there's no convergence. I
> have also attempted to increase the k-points with no success. What
> might be the problem?
>  My input is
>
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='GaAs',
>     pseudo_dir='./'
>     outdir = './',
>  /
>  &system
>     ibrav=  2, celldm(1) =10.7, nat=  2, ntyp= 2,
>     ecutwfc = 24, ecutrho = 100, nbnd = 8, nosym=.true.,
>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.3
>     conv_thr =  1.0d-8
>     electron_maxstep=1000
>  /
> ATOMIC_SPECIES
>  Ga  69.723  ga_ppot.gon
>  As  74.9216 as_ppot.gon
> ATOMIC_POSITIONS
>  Ga 0.00 0.00 0.00
>  As 0.50 0.50 0.50
> K_POINTS {automatic}
>  4 4 4 0 0 0
>
> PS: I am using normconserving pseudos
>
> --
> Cecil Naphtaly Moro
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