On Thu, Dec 19, 2013 at 8:06 PM, david Foster <davidfoster751 at yahoo.com> wrote: > Hi all > > One more question: In which subroutine/module overlap of atoms are checked?
find ./ -name \*.f90 -print | xargs grep overlap | grep atoms > > > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
