[ase-users] free energy parsing crashes
Mark Micklich
mmick003 at ucr.edu
Tue Apr 23 23:38:27 CEST 2013
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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