[Pw_forum] about the creation of supercell with different tails

[Ngoc Linh Nguyen]

patriot pershing wrote:
> dear
>  but the problem is the creation of supercell because i would do DFT 
> calculation on supercell with differents atom number such as ; 2x2x2 
> or 3x3x3  but i don't know i should do to realise this using pwgui for 
> this reason i would ask some help if it is possible.
The pwgui can not automatically create the supercell for your model.
    In order to create a supercell,  1) you should consider the 
structure of  ZnS that you want to study. 2) ether by defining 
CELL_PARAMETERS or alat numbers, you would have a suitable supercell. 3) 
The positions of atoms in supercell will be calculated by hand in order 
to agree with the side of supercell.
   I would like to attach an example of a supercell 2x2x3 to make it clear.
> for the pw.x and ph.x
> the line command was:
> pw.x <ZnS.scf.in <http://ZnS.scf.in>> ZnS.scf.out and the same for 
> phononcalculations but no thing happen
I think, the problem come from that you have not configure for 
executable  pw.x and ph.x.
   Let go to Run (of pwgui) go to Configure&Runccalculation+XcrySden's 
Display, in Specify pw.x (or ph.x) specify Excutable "pw.x" by linking 
to the directory where pw.x (or ph.x) is stored.
   If the problem does not come from that thing, let try run by command:
   example:  ~/espresso-4.1/bin/pw.x <input>output   . If it again does 
not work, check the error, and post the  note on Pw_forum.
  
Good luck.

Linh
 
> thank you
> best regards
>
> 2010/1/28 Ngoc Linh Nguyen <nnlinh at sissa.it <mailto:nnlinh at sissa.it>>
>
>     Can you specify more detail about input file of your models, and
>     tell us
>     how did you run command lines for pw.x and ph.x.
>
>     Linh
>
>
>     patriot pershing wrote:
>     > dear please:
>     > i'm a new user of espesso code , i wold do supercell
>     calculations and
>     > i haven't arived to create a supercell wih the needed diensions
>     ( ex:
>     > 3x3x2) using pwgui for this reason iwould ask if some one can
>     help me.
>     > in he other side i have a problem whe i would excute the code or
>     post
>     > processing tools using line command ( pw.x <file.in
>     <http://file.in/> <http://file.in <http://file.in/>>>
>     > file.out or ph.x ..) this doin't work ( but pw.x work using pwgui
>     > perfectly)
>     > thanks for all
>     >
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