[ase-users] Reading Formula from CONTCAR

[Glen Jenness]

Mark,
In pre-VASP5.xx, the POSCAR/CONTCAR didn't contain any information as to
what chemical species are present.  To handle this, ASE printed the
chemical species in the POSCAR/CONTCAR's comment line (i.e. the first).

However in VASP5.xx, they added a line under the lattice vectors for the
chemical species.

So to answer your question, it's an ASE convention/VASP version issue.

Glen


On Tue, Apr 23, 2013 at 9:24 PM, Mark Micklich <mmick003 at ucr.edu> wrote:

> I have a CONTCAR file created by VASP.  At the top of the file, the
> lattice vectors come before the formula.  But ASE is expecting the formula
> first, then the lattice vectors.  Why are these out-of-sync?  Can the VASP
> process be changed to put the formulas first?  Not sure how to resolve
> this.  Is this due to the version of VASP?
>
> Thanks,
> Mark
>
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-- 
Dr. Glen Jenness
Schmidt Group/Morgan Group
Department of Chemistry/Materials Science and Engineering (MSAE)
University of Wisconsin - Madison
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