Dear Wien2Wannier users!
A new version (0.97) of w2w is available at
http://www.wien2k.at/reg_user/unsupported/wien2wannier/
This is a minor update, which includes a fix for the real/complex
detection bug in `w2w´ kindly reported by Oleg Rubel, as well as a
version of `update_FermiEnergy.sh´ that works with recent `scf´ files.
Elias Assmann
On 07/31/2013 04:56 PM, Oleg Rubel wrote:
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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
