[Wien] error dstart in sm-structure in hexagonal axes

2014-02-08 Thread negin kamali
Dear Wien2k Users, I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the file struct should be as below; H LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 6.856115 6.856115 49.573186 90.00 90.00120.00 ATOM -1: X=0. Y=0.

[Wien] showing rhombohedral to hexagonal symmetry

2014-02-06 Thread negin kamali
Dear Prof. StefaanCottenier, Thanks for your nice guide ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] showing rhombohedral in hexagonal symmetry

2014-02-05 Thread negin kamali
Dear Wien2K Users, I want to run the sm-element in hexagonal symmetry. Sm-element is a rhombohedral structure with 166(R-3m space group) and a=8.966A and alpha=23.13 and the atomic position are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9). I know, In WIEN2K, when we want to run rhombohedral structure, we