[Pw_forum] different result from vc-relax and manually scanning alat constant for crystal structure optimization

[Paolo Giannozzi]

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