Hello,
If I am not mistaken, the selective dynamics settings, as supplied to VASP in the POSCAR file, are intended to be enforced within VTST via chain.F, cf.:
"
280: ! zero out any added forces on frozen atoms
281: force = force*Free
"
To me, this seems to assume a force-"matrix" given in ...
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- Mon May 23, 2016 11:26 am
- Forum: VTSTTools
- Topic: Selective dynamics in VTST, revision 169
- Replies: 1
- Views: 8956