[Wien] WIEN2WANNIER: real/compex case

Oleg Rubel orubel at lakeheadu.ca
Wed Jul 31 16:56:38 CEST 2013


Dear Users of Wien2k and WIEN2WANNIER:

We came across a minor compatibility issue between WIEN2WANNIER and a newer
version Wien2k (v12 and above).

Apparently, the complex calculation is not resolved properly by w2w. The
following line in 'w2w' script searches for a pattern "lapw1  -c" in a
dayfile

tmp="$(grep "lapw1  -c" "$SEEDNAME.dayfile")"

However, the number of spaces between 'lapw1' and '-c' has changes in
wien2k while going from v11 to v12 and higher. As a result, the complex
calculation is not identified properly.

I suggest to change the line to the following (note the space between 1 and
*)

tmp="$(grep "lapw1 *-c" "$SEEDNAME.dayfile")"

This code is compatible with any number of spaces.

The modification is absolutely critical for proper calculation of
polarization with BerryPi.

Best regards
Oleg
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130731/3b98de01/attachment.htm>


More information about the Wien mailing list