Dear all,
what is the differnce between NSW=1 and NSW=0 claculations.
Both seem to be giving the same results ..
thanx in advance,
rajesh
NSW=1
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NSW=1
there is no difference, for both inputs, one ionic step is performed and the positions are updated at the end of the step (if IBRION is set accordingly).
If the ions positions must not be updated, NSW= -1 has to be chosen.
If the ions positions must not be updated, NSW= -1 has to be chosen.
Last edited by admin on Wed Aug 22, 2007 12:55 pm, edited 1 time in total.