[Pw_forum] S matrix not positive definite

John Shin joyshin at ucsc.edu
Mon Nov 2 03:31:00 CET 2015


Hello,

I am trying to run a scf calculation for TmB4 with spin-orbit coupling with
the relativistic pseudopotentials included in the pslibrary-1.0.0
(rel-pbe). I use a KE cutoff as recommended by the Tm pseudopotential (140
Ryd). I consistently get the error that the S matrix is not positive
definite. I've included my input file. I would appreciate some help on this.

Best,
John Shin
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