[ase-users] Reading Formula from CONTCAR

[Blomqvist Janne]

The ase vasp io code can write both 4.x and 5.x version files, although one needs to call ase.io.vasp.write_vasp() directly - there is a keyword argument 'vasp5' specifying whether the format should be 5.x. It defaults to False.

In case most users are using 5.x these days I suppose a case can be made for making the 5.x format the default? OTOH vasp 5.x IIRC can parse 4.x POSCAR files, whereas the opposite is not possible.

--
Janne Blomqvist
________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] on behalf of Glen Jenness [glenjenness at gmail.com]
Sent: Wednesday, April 24, 2013 6:01
To: Mark Micklich
Cc: ase
Subject: Re: [ase-users] Reading Formula from CONTCAR

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<mailto: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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