[Wien] WIEN2WANNIER: real/compex case

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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