[ase-users] How to make monoclinic structure

[Jesper Friis]

Hi,
try something like this:

import ase
from ase import Atom
from ase.lattice.spacegroup import crystal

wo3 = crystal('W2O6',
              [(0.252, 0.026, 0.285),
               (0.247, 0.033, 0.781),
               (0,     0.025, 0.22),
               (0,     0.475, 0.22),
               (0.29,  0.29,  0.265),
               (0.21,  0.29,  0.735),
               (0.28,  0.04,  0.03),
               (0.28,  0.24,  -.03)],
              spacegroup=14, setting=2, 
              cellpar=[7.3, 7.53, 7.68, 90, 90.9, 90])

ase.visualize.view(wo3)


I just added support for specifying the unique sites as a seuqence of Atom objects, so that it is now also possible to create the crystal as

wo3 = crystal([Atom('W', (0.252, 0.026, 0.285)),
               Atom('W', (0.247, 0.033, 0.781)),
               Atom('O', (0,     0.025, 0.22)),
               Atom('O', (0,     0.475, 0.22)),
               Atom('O', (0.29,  0.29,  0.265)),
               Atom('O', (0.21,  0.29,  0.735)),
               Atom('O', (0.28,  0.04,  0.03)),
               Atom('O', (0.28,  0.24,  -.03))],
              spacegroup=14, setting=2, 
              cellpar=[7.3, 7.53, 7.68, 90, 90.9, 90])


Best regards
/Jesper

________________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Jens Jørgen Mortensen [jensj at fysik.dtu.dk]
Sent: Friday, August 19, 2011 9:04 AM
To: ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] How to make monoclinic structure

fre, 12 08 2011 kl. 14:31 +0200, skrev Samira Siahrostami:
> Hi,
>
> I am wondering if anyone has made Monoclinic structure. I am trying to
> make Monoclinic structure of WO3 using GPAW. The Monoclinic command in
> ASE web page does not work (see the attached file)!!
>
> I would be appreciated if you could give me a suggestion.

Anybody able to help here?

Jens Jørgen

> Best regards,
>
> Samira
>



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