[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
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