On Sat, 2013-05-18 at 15:15 -0500, Dongsheng Zhang wrote: > ibrav= 4, celldm(1) =6.0,celldm(3) =1.633
> ATOMIC_POSITIONS > Ti 0.000000000000 0.000000000000 0.000000000000 > Ti 0.666666666666 0.333333333333 0.50000000000 doesn't look right to me for a HCP crystal. Maybe "ATOMIC_POSITIONS crystal" ? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
