[ase-users] Creation of POSCAR using ag

[Jesper Friis]

Hi,
you can use the 'sort' option of the vasp writer, as in

>>> import ase
>>> from ase.lattice.spacegroup import crystal
>>> tho2 = crystal(('Th', 'O'), [(0, 0, 0), (0.25, 0.25, 0.25)], spacegroup=225, cellpar=5.48)
>>> ase.io.write('POSCAR', tho2, format='vasp', sort=True)

There is also a 'direct' option that can be set to True if you prefer direct coordinates instead of Cartesian.

Regards
/Jesper


From: ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Liam Bennett
Sent: 25. april 2011 14:35
To: ase-users at listserv.fysik.dtu.dk
Subject: [ase-users] Creation of POSCAR using ag

Hi all,

I've recently had some trouble with creating surface supercell files for vasp using ag. Ag seems to be creating each individual column of the surface individually, adding them onto the POSCAR sequentially. I've put an example of ThO2 below:

Th  O Th  O Th  O Th  O
 1.0000000000000000
    -5.4800000000000004    5.4800000000000004    0.0000000000000000
    -5.4800000000000004   -5.4800000000000004    0.0000000000000000
     0.0000000000000000    0.0000000000000000   50.6199999999999974
  13  26  13  26  13  26  13  26

I was wondering how to stop this happening, if possible.

Thanks,

Liam
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