Hello all, I am having this trouble when running matdyn.x with fd=.true. and na_ifc=.true. when doing the phDOS with QE 5.4.0.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiagh2 (404):
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
It will work without error for some q point grid densities: 5 5 5 or 7 7 7
but not others: 6 6 6 or 2 2 2 or 30 30 30
The q point grids that work seem to vary depending on structure and
chemistry. I think the problem may be occurring during the call to ZHEEV in
lapack (I'm using intel MKL) but I am not sure.
The FD phonon calcs seem to be fine and matdyn.x for phonon dispersion
doesn't seem to have this problem. I appreciate any thoughts on this.
inputs/outputs as well as details in included libraries are attached as a
tar to conserve space. (the ifc file for matdyn.x is over 200kb alone)
Thanks,
Andrew Supka
Graduate Research Asst.
Central Michigan University
out_tar.tar.gz
Description: GNU Zip compressed data
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