[Pw_forum] problem with vc-relax
Olga Sedelnikova
o.sedelnikova at gmail.com
Thu Jul 29 06:24:07 CEST 2010
Dear All,
I have improved the cutoff energy (30 Ry) and used C.pbe-rrkjus.UPF.
All calculations of graphite and graphene were successful for damp and bfgs
dynamics.
Thank you very much for your kind help!
--
Best wishes,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
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