Hi Dear All
I have prepared a 2*2*2 supercell, and tried to optimized its coordinations
with relax command.
But I have gotten following error in pw.x output (I used 5.0.2 version,
parallel, mpich3.1.4, ifort 13, icc13, and icpc) :
==================
Error in routine cdiaghg (176):
S matrix not positive definite
==================
stopping ...
I have attached both input and output. I will appreciate any help.
Regards
David Foster
Ph.D. Student of Chemistry
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