[Pw_forum] relax-spinorbit

[Jess Kondor]

On Mon, Sep 8, 2008 at 3:11 AM, ali kazempoor <kazempoor2000 at yahoo.com> wrote:

>  &system
>    ecutwfc = 40 ,  ecutrho =400,
...
>    ecutwfc =40
>    ecutrho =500.0
>


Why do you use twice (and different) ecutwfc/ecutrho values?

jess

>  /
>  &electrons
>         conv_thr =  1.0d-4
>         mixing_beta = 0.8
> /
> &IONS
> ion_dynamics='bfgs'
> /
> ATOMIC_SPECIES
>  Ni  28.0  NirelPBE.RRKJ3.UPF
> ATOMIC_POSITIONS crystal
>   Ni      0.5         0.5         0.0
>   Ni      0.3333333   0.5         0.5
>   Ni      0.5         0.66666666  0.5
>   Ni      0.6666666   0.5         0.5
>   Ni      0.5         0.33333333  0.5
> K_POINTS automatic
>  1 1 50   0 0 1
>
>
>
>
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-- 
=====================================
Jess Kondor, PhD

PICYT,

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