[Pw_forum] Stress calculation in SCF

Dimpy Sharma dimpy.sharma at tyndall.ie
Mon Jul 6 19:45:22 CEST 2009


Hi Quantum  espresso user,

I want to calculate stress and my calculation is a scf calculation,howevr it is not converged, in the output it is showing that problme in cholesky decomposition. can anybody please help me in giving an explanation to this? as in the manual it is written  that stress can only be calculated if calculation is either vc-md or vc-relax.

Thanks

Dimpy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090706/c012f123/attachment.htm 


More information about the Pw_forum mailing list