[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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