[Wien] MINI initialization
fabella
wfabella at niu.edu
Mon Sep 6 17:00:15 CEST 2004
Hello,
I am working with a 64 atom supercell, reduced to 50 atom (49 atom with
vacancy) after nn and sgroup. I am about to run MINI and have used it
before for a smaller supercell. Just to be somewhat confident, about
how many iterations necessary, iterations / save, and how many struct
changes maybe expected? I'm looking for an estimate in order to relaxe
a vacancy (with good convergence) within this 49 atom supercell.
It would be a great help.
Thankx
Wesley
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