[Wien] wien2venus.py for non-cubic crystallographic system

Martin Kroeker martin at ruby.chemie.uni-freiburg.de
Fri Jan 3 13:36:28 CET 2020


This looks like a trivial omission in the wien2venus.py script, the 
"os.rename(head + ".in5", head + ".in5" + suffix)" on line 202 should
probably be replaced with 
if complex:
  os.rename(head + ".in5c", head + ".in5c" + suffix)
else:
  os.rename(head + ".in5", head + ".in5" + suffix)
(note that indentation is vital for program structure in python).

Other parts of the script already handle this suffix difference
correctly, and the "complex" flag is only used to create appropriate
lapw5(c) command lines internally, no fancy post-processing involved
for complex cases. (There _is_ a separate "-t" flag for trigonal or
rhombohedral space groups that generates the requisite transformation
matrix for lapw5)

Regards
Martin
-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg



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