[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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