[ase-users] Reading Formula from CONTCAR

[Gaël Donval]

> 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.

It's already in the SVN trunk. The CONTCAR reader tries to read VASP 5
format and if it fails, it falls back to the old VASP 4 format.

See https://wiki.fysik.dtu.dk/ase/download.html#latest-stable-release
for the installation but use the tarball given there:
https://wiki.fysik.dtu.dk/ase/download.html#latest-development-release

Cheers,
Gaël


> 
> --
> 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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> ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>
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> 
> 
> 
> --
> Dr. Glen Jenness
> Schmidt Group/Morgan Group
> Department of Chemistry/Materials Science and Engineering (MSAE)
> University of Wisconsin - Madison
> 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>
> 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
>         
>         _______________________________________________
>         ase-users mailing list
>         ase-users at listserv.fysik.dtu.dk
>         https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> 
> 
> 
> 
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