[Pw_forum] problems with programme stopping

[Mousumi Upadhyay]

yes....

         my system is hexagonal crystal, with lattice vectors
   a=b & not equal to c. There are three atoms in unit cell & 
   all three are at different planes along c(z-axis).    
         plzz tell me, why this prob is coming & how can it be
   solved???
               regards,        mousumi.

On Thu, 18 Mar 2004, Subhradip Ghosh wrote:

> On Thu, 18 Mar 2004, Mousumi Upadhyay wrote:
> 
> Dear Mousumi,
> The two problems you mentioned could be related.
> Can you tell more about your system?
> 
> Subhradip
> 
> >
> > ALSO, PLEASE NOTE THAT STRESSES ARE ALL SO LARGE & ALL  NEGATIVE.
> > WHY IT IS SO??? WHAT COULD BE THE SOLUTION?
> >
> > AM USING ULTRASOFT PSP FOR MY SYSTEM.
> >
> > BEST REGARDS,
> > MOUSUMI.
> >
> > ---------- Forwarded message ----------
> > Date: Thu, 18 Mar 2004 10:39:41 +0530 (IST)
> > From: Mousumi Upadhyay <mousumi at jncasr.ac.in>
> > To: pw_forum at pwscf.org, Paolo Giannozzi <giannozz at nest.sns.it>
> > Subject: problems with programme stopping
> >
> > Dear All,
> >
> >             In PWSCF, am running some structural relaxation jobs.
> > there, most of the times, the jobs are stopping with an error
> > msg,
> >
> >
> >      entering subroutine stress ...
> >
> >           total   stress  (a.u.)                         (kbar)     P=
> > -943.01
> >   -0.00641098   0.00000000   0.00000000       -943.09      0.00      0.00
> >    0.00000000  -0.00641098   0.00000000          0.00   -943.09      0.00
> >    0.00000000   0.00000000  -0.00640934          0.00      0.00   -942.85
> >
> >      searching for next position (pslinmin)...
> >      Eold  =   -798.02648163
> >      Etot  =   -798.02650981
> >      DEold =     -0.00005398
> >      DEtot =     -0.00322997
> >      linmin: 3rd order interpolation
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from linmin : error #         2
> >      unexpected error
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      stopping ...
> >
> >
> >                 can u please tell, why? what is this?
> >
> > regards,
> > mousumi.
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
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>                       Subhradip Ghosh
>                    Post doctoral Fellow
>                    Department of Materials Science & Engineering
>                    University of Illinois at Urbana-Champaign
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