[Pw_forum] Body Centered Tetragonal

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222