[Pw_forum] About gaussian cubic format

Paolo Giannozzi giannozz at democritos.it
Wed Oct 28 16:54:44 CET 2009


saqib javaid wrote:

> What i mean by "do not match" is the fact 
> that atomic coordinates are different from what i gave in SCF input 

atoms outside the cell are wrapped back into the cell

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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