Hi all One more question: In which subroutine/module overlap of atoms are checked?
Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Thu, 12/19/13, david <davidfoster751 at yahoo.com> wrote: Subject: [Pw_forum] error in relaxation Fe supercell To: pw_forum at pwscf.org Date: Thursday, December 19, 2013, 1:03 AM 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 -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
