[Pw_forum] problems with examples

Jose Luis Gordillo Ruiz jlgr at super.unam.mx
Tue Sep 20 18:19:50 CEST 2011


Hi,

I'm compiling QE 4.3.2 with Intel 12.0.2.137 Build 20110112
in a Intel(R) Xeon(R) CPU X5670

Compilation worked fine, but when running the examples, some of them
didn't finish. For instance, example34 ends the "running the dynamic
polarizability calculation" step with this message:

 iter #    80   charge diff.   1.99621241   thresh_veff   0.00960000

          **********unstability happens**********


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #         6
     diagonalization (ZHEGV*) failed

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

while example35 ends  "running pw.x at Gamma for O2 with noncolin=.true."
step with

     iteration #  8     ecut=    45.00 Ry     beta=0.50
     Davidson diagonalization with overlap


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from c_bands : error #         1
     too many bands are not converged

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

I've got similar results both for using MKL or internal BLAS.

anny suggestions?

thank you in advance

Jose Luis Gordillo
Supercomputo - UNAM





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