[QE-users] vc-relax calculation stops and optimized parameters not obtained for zero pressure

Pooja Vyas poojavyas595 at gmail.com
Tue Nov 16 06:41:38 CET 2021


Dear users,

I'm trying to perform vc-relax calculation of CaSiO3 tetragonal (I4/mcm).
Attached below is my input file for vc-relax calculation along with the
output file. At the end, the calculation stops without attaining zero
pressure. And it takes too many scf cycles. Can I know why the calculation
stopped without getting an equilibrium structure at zero pressure? Please
also let me know if there is anything wrong with my input file. Any kind of
suggestion will be helpful.
Thanks.
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