[Wien] wien2wannier and gfortran for complex cases

[Elias Assmann]

Dear wien2wannier users,

Unfortunately, there is a problem with wien2wannier (specifically, the 
‘w2wc’ program) for complex cases which appears when it is compiled with 
gfortran.

The symptoms are similar to the problem discussed in this thread 
<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09109.html>: 
‘x w2w’ finishes normally, but Wannier90 fails to converge with the 
generated ‘amn’ and ‘mmn’ files.

This problem appears at least with Wien2k_14.2 compiled with gfortran 
4.4 and 4.8 with ATLAS and OpenBLAS libraries.  Executables compiled 
with ifort and MKL have worked fine in my tests.

Currently I do not know what causes this problem and would appreciate 
any feedback.  I apologize for the inconvenience to gfortran users and 
will post back here if there are any new developments.

-- 
Elias Assmann (TU Wien)

Wien2Wannier: maximally localized Wannier functions
               from linearized augmented plane waves

<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>