[Pw_forum] error in relaxation Fe supercell

[david]

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
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