On Jan 27, 2010, at 19:48 , vtmtrinh at caltech.edu wrote: > Total Energy is so huge (positive)
your structure is likely not right. XCrySDen provides a simple way to visualize it: xcrysden --pwi "input file" P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
