[ase-users] ABINIT Input File

[Marcin Dulak]

Hi,

please try:
from ase.io.abinit import read_abinit
read_abinit('abinit.in')
I'm not sure how functional is that module, at least
it seems using a different way of specifying atomic
coordinates than the way ASE writes into abinit inputs.

Best regards,

Marcin

On 09/23/12 16:34, Hesam wrote:
> Hi ASE users,
>
> Is that possible to import an ABINIT input file into ASE and change a 
> parameter (like positions of atom) and run the simulation?
>
> Thanks
> Hesam
>
>
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-- 
***********************************
  
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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