[Wien] error dstart in sm-structure in hexagonal axes
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. Z=0. MULT= 3 ISPLIT=15 -1: X=0.6667 Y=0. Z=0. -1: X=0. Y=0.6667 Z=0.6667 Sm NPT= 781 R0=.1 RMT= 2.5 Z: 62.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0. MULT= 6 ISPLIT=15 -2: X=0.6667 Y=0. Z=0.5556 -2: X=0. Y=0.6667 Z=0.8889 -2: X=0. Y=0. Z=0.7778 -2: X=0.6667 Y=0. Z=0. -2: X=0. Y=0.6667 Z=0. Sm NPT= 781 R0=.1 RMT= 2.5 Z: 62.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS I make this structure, but when i initialized it, the new error in dstart is obsearved as Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.000 0.000 0.000 'ROTDEF' - atomposition of index 0.667 0.333 0.333 Please let me know, how can i solve it? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] showing rhombohedral to hexagonal symmetry
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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] showing rhombohedral in hexagonal symmetry
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 must to change the lattice constant to hexagonal which is in sm case a=b=3.621 and c=26.25 A (aphlfa=beta=90 and gamma=120), but i could not determine the positions in hexagonal axes.As you know in crystallography the R-3m space group has two sub-state first r-axes an second h-axes. So, i want to know; First: how the number of atoms are changed in this conversion (from rhombohedral to hexagonal symmetry)? (it means, is it necessary to change number of atom when i want to convert a rhombohedral symmetry to hexagonal) Second: What are the atomic positions in h-axes?___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
