[Pw_forum] error in relaxation Fe supercell

[david Foster]

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-----
 
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