[Pw_forum] Pw_forum Digest, Vol 24, Issue 61

[shypirate]

Hi:
A slab is used in my simulation.
Thanks!


2009-06-30 



shypirate 



Hi,
I have a question about your setup for simulation .
Is it a slab or bulk  ?
If it is a bulk, you should make sure what your purpose is for applying  a
saw-tooth electric field.
Regards,
On Tue, Jun 30, 2009 at 10:05 AM, shypirate <shypirate at gmail.com> wrote:
>  Dear all:
> I have used PWscf to do atomic position relaxition under finite electric
> field. The electric field is applied by adding a saw-like potential to bare
> ionic potential. The total force calculated seems not to be convergent. And
> there are two questions unclear for me:
> 1. In atomic position relaxition, does the force from external electric
> field contribute to total force?
> 2. Will all the atoms move along the direction of external electric field
> as a whole? If that happens, the total energy and total force can not get
> convergence.
>
> Thanks for your warmly help!
>
> Y.P.Wang
>
> 2009-06-30
> ------------------------------
> shypirate
>
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>
-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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