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
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