[Pw_forum] Help!

[Stefano Baroni]

yes, using "supercells" (see a textbook in electronic-structure calculations, such as Martin's, to see what a supercell is). As suggested by others, please always sign your posts including your affiliation and use a less generic "subject" field. SB

On Nov 25, 2010, at 9:07 AM, Suman Dhayal wrote:

> Hi,
> 
> As far as I understand, we can use QE for solids. I am just wondering it is possible to do calculations for gaseous systems using QE? May be XSpectra calculations for example. I would appreciate any help and guidelines over it.
> 
> Thanks,
> 
> Suman 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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