[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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