[Pw_forum] accuracy of stress determination of vc-relax

Uri Argaman argamanu at post.bgu.ac.il
Sat Dec 13 14:58:37 CET 2014

Dear Prop. Giannozzi
Thank you very much for your answer.
There are two BFGS algorithms in the relaxation process: one for the
ions positions and one for the cell parameters. From the name of the
file "PW/src/move_ions.f90" I would guess that it is the BFGS
algorithm for the ions positions. For getting converged stress I
should check them both or it is enough to check just one of them?

Uri Argaman

Ben-Gurion University

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