[Pw_forum] Error in output in calculating stress

[Axel Kohlmeyer]

On Tue, 2009-07-07 at 12:06 +0100, Dimpy Sharma wrote:
> 
> Hi Quantum espresso users,
> 
> I tried to calculate stress for a sytem by performing a scf
> calculation, presently I am running two diffrenet calculations by
> varying the lattice paarmeter of the system, howvever, I have found
> that at cell dimension either smaller or greater than the optimum
> lattice parameter, I cannot find the output, instead it is showing
> rm_l_6_1007: (61.828125) net_send: could not write to fd=5, errno = 32

looks like an error from your MPI library. 
something must have gone wrong.

axel.

> can any body please give me a possible reason for the error,
> 
> also I want to ask one more thing, will there be any difference in my
> output result, if instead of atomic coordinates, I use fractional
> coordinates?
> 
> Thanks
> 
> Dimpy
> 
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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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