[Pw_forum] S matrix not positive definite

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


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.

John Shin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151101/80566fc9/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tmb4.scf.in
Type: application/octet-stream
Size: 2396 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151101/80566fc9/attachment.obj>

More information about the users mailing list