[Pw_forum] how can I create a supercell in PWSCF?
tone.kokalj at ijs.si
Fri Apr 24 17:22:13 CEST 2009
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
> 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.
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax:+386-1-477-3822)
Please, if possible, avoid sending me Word or PowerPoint attachments.
More information about the users