[Pw_forum] problem with neb calculation

[Axel Kohlmeyer]

On Fri, 16 May 2008, Lucas Fernandez Seivane wrote:

LFS> Hi to the FORUM
LFS> 
LFS> Sorry about the former message, I didn't put it in context. I am
LFS> compiling espresso 4.0 on a ppc64 linux cluster, and I have a well
LFS> known problem about ZHPEV. I am able to generate a nice pw.x, that
LFS> works fine for many things but not for the example25. Also, I had a
LFS> 3.2.2 binary that was able to run LDA+U calculations, but it also
LFS> fails with this example, as
LFS>  enter write_ns
LFS> U( 1) =  0.0000      U( 2) =  0.0000      U( 3) =  0.0000
LFS> alpha( 1) =  0.0000      alpha( 2) =  0.0000      alpha( 3) =  0.0000
LFS> atom  3   Tr[ns(na)]=   6.0000000
LFS>  ** On entry to ZHPEV  parameter number  1 had an illegal value
LFS> 
LFS> Any help would be greatly apreciated.

so what is _your_ make.sys?

are you using ESSL? there used to be a number of "LAPACK" calls 
in ESSL that use a different calling sequence (for historical 
reasons). have you tried compiling ZHPEV from original LAPACK
source and link with it first?

cheers,
   axel.

LFS> On Fri, May 16, 2008 at 5:34 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:
LFS> >
LFS> > On Fri, May 16, 2008 17:16, Lucas Fernandez Seivane wrote:
LFS> >>  I am trying to compile espresso 4.0 but I always fall with this
LFS> >>  problem. Do you have a make.sys for ppc970 + Linux?
LFS> >
LFS> > Dear Lucas,
LFS> > which problem?
LFS> >
LFS> > regards
LFS> >
LFS> > --
LFS> > Lorenzo Paulatto
LFS> > SISSA  &  DEMOCRITOS (Trieste)
LFS> > +39 040 3787 511
LFS> > http://people.sissa.it/~paulatto/
LFS> >
LFS> >
LFS> > ----------------------------------------------------------------
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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If you make something idiot-proof, the universe creates a better idiot.