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effective forces on the unit-cell vectors

Posted: Sun Jul 27, 2014 10:59 am
by reimers
I wish to know explicitly the derivatives dE/dax, dE/day, dE/daz, etc., where E is the total energy and (ax,ay,az) is a unit-cell lattice vector. Can these be deduced from the printed stress tensor obtained using ISIF=3? Can they be deduced from the subsequent printed changes in the unit-cell vectors after the first geometry optimization cycle?

Re: effective forces on the unit-cell vectors

Posted: Thu Sep 12, 2024 7:49 am
by support_vasp

Hi,

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