energy mismatch on continuation run

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jinhua · #1 Post by **jinhua** » Wed Nov 26, 2008 9:08 pm

I was taking a CONTCAR ( not fullt relaxed but and intermediate structure) and using those coordinates, I was trying to look at the instantaneous energy with a static run. The energy values are not matching. Did anybody come across similar situation ever or Can anybody imagine a possible explanation? Thanks so much.

#2 Post by **admin** » Thu Nov 27, 2008 2:28 pm

have the basis vectors changed (V- relaxation), or did you use a different number of nodes (NBANDS!), k-points (irreducible part of the BZ changed) or BZ integration algorithm (smearing)?