On Fri, May 26, 2017 at 6:06 AM, balabi <[email protected]> wrote: > ATOMIC_POSITIONS {crystal} > C -0.125 -0.125 -0.130 0 0 1 > C 0.125 0.125 0.125 0 0 0
In cartesian axis, these atomic positions are C tau( 1) = ( 0.1275000 -0.1275000 -0.1250000 ) C tau( 2) = ( -0.1250000 0.1250000 0.1250000 ) So you are keeping fixed what should be allowed to relax, and vice versa Paolo _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
