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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