[ase-users] free energy parsing crashes

[Glen Jenness]

Mark,
What's the final energy in your vasp.out or OSIZCAR file?  Basically, did
your system converge to a reasonable energy?

Glen


On Tue, Apr 23, 2013 at 4:38 PM, Mark Micklich <mmick003 at ucr.edu> wrote:

> We have an OUTCAR file, generated by a VASP process, with the following
> (valid) line of data:
>
>   free energy    TOTEN  = ****************** eV
>
> This crashes my python script with the understandable error of:
>
> ValueError: could not convert string to float: ****************
>
> at the following library and line:
>
> File "/usr/lib/python2.7/dist-packages/ase/calculators/vasp.py", line 921,
> in read_energy
>     energy_free = float(line.split()[-2])
>
> The free energy must be going to infinity (or converging), as the previous
> readable lines of data are growing very large.  I believe this is a bug,
> unless there is an environment variable or switch needed as a work-around.
>  As it is, I'm unable to process any VASP data that contains these lines.
>  They appear toward the end of the OUTCAR file.  Thanks for any assistance.
>
> 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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