[Pw_forum] how can I create a supercell in PWSCF?

[Tone Kokalj]

On Fri, 2009-04-24 at 17:07 +0200, Lorenzo Paulatto wrote:
> this is nice, I have used it a couple of time myself, it has a couple of  
> minor drawback though that you have to be aware of:
> 1. the new atomic positions will be in angstrom units

not a big problem, because one may use "ATOMIC_POSITIONS angstrom" ...

> 2. you can then copy/past the atomic position four times (in units of  
> alat) and change them by adding one each time, i.e. let's suppose you have  
> silicon:
> Si  0     0     0
> Si 1/4   1/4   1/4
> Si  1     0     0
> Si 1/4+1  0     0
> ...
> Si 1/4+1 1/4+1  0
> 
> A major drwaback is that you have to do it by hand/script and that the  
> resulting input file is not readable by xrysden.

Thanks for pointing this out. I have to think about the solution. This
new input syntax will have to become readable by xcrysden.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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