[Wannier] Matrix Decomposition Failure

Lauren Walters laurenwalters2022 at u.northwestern.edu
Tue Dec 11 16:53:36 CET 2018

Hello all,

I am having trouble performing a Wannier90 calculation on a molybdenum
nitride. My calculation fails with the following error after the first

 Cycle:      1

 wann_main: ZHEEV in internal_new_u_and_m failed, info=           78

            trying Schur decomposition instead

 wann_main: SCHUR failed, info=           79


 wann_main: problem computing schur form 1

The wannier90 build works for others in my group, as well as silicon for
myself. After looking at previous qe-wannier postings, I have tried
reducing the density of my k-mesh, changing tolerances, using different
smearings such as Guassian, and using different BLAS and LAPACK libraries
to no avail. For reference, I am using wannier90-1.2 primarily, but have
also tried using wannier90-2.1.

Any help would be appreciated!
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