[ase-users] Creation of POSCAR using ag

Liam Bennett liam.james.bennett at gmail.com
Mon Apr 25 14:34:46 CEST 2011


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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