[Pw_forum] Error during vc-relax, Error in routine stres_hub (1)

[Paolo Giannozzi]

Quick and dirty fix: comment out the line
  call errore('stres_hub',' non-symmetric stress contribution',1)
in PW/src/stres_hub.f90, recompile, check what happens. The printout
shows a rather small nonsymmetric component of the stress tensor
(it  might be due to incomplete scf convergence, butn optimization 
calculations the scf convergence threshold becomes stricter during
the calculation anyway).

P.

On Tue, 2014-03-11 at 21:04 +0700, Ganjar Kurniawan wrote:
> Dear QE users
> 
> 
> I apologize for reposting
> 
> 
> I Have done the vc-relax calculation. but the calculation is stoped
> and it say
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>      Error in routine stres_hub (1):
>       non-symmetric stress contribution
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
>      stopping ...
> 
> 
> 
> according to the message it is relate with the stress....
> 
> 
> what wrong with my input??? why it is happen??
> 
> 
> 
> 
> Best Regard
> 
> 
> 
> Ganjar Kurniawan S
> 
> Bandung Institute of Technology
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222