[Wannier] Kmesh errors

Brad Malone brad.malone at gmail.com
Sat Sep 1 23:46:30 CEST 2007


Hi, I am trying to generate the .nnkp file for a system that I am studying
with a 6x6x3 grid and I am getting an error saying that the completeness
relation from MV appendix B is not being satisfied.  So I looked at that
paper and saw them mention that I could include more shells, so I added more
shells (the code selects only shells 1 and 2 automatically).  However, when
I do this either I get the same error or I get another error saying that
"kmesh_shell_fixed: Singular Value Decomposition has found a very small
singular value" (depending on which shells I select).  Is there something
else that I can do to get around this?  I'm not sure what else I can modify.

Best,
Brad
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