You could also try rotating the cell to have a different axis, x=>y, y=>z, z=>x or x=>y, etc., and maybe supercell will accept it.
________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana <k...@seznam.cz> Enviado: jueves, 28 de agosto de 2014 10:23 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] (no subject) Dear Sikander, The program supercell just tells you that it does not want CYZ lattice. You should rewrite your original cell in a Primitive lattice (P instead of CYZ). Your original CYZ lattice is base-centered. Rewrite the CYZ (or the number of space group) in w2web to P. Then you must double the number of atomic positions. To every position x,y,z you must add a position x, y+0.5, z+0.5 After finishing, check your primitive structure (P) by running x sgroup and see if case.outputsgroup and mainly case.struct_sgroup knows that your cell can be given as CYZ. If your case.struct_sgroup is the same as the original CYZ structure, you have it. Then normally proceed with x supercell. Hope this helps. Tomas Dear All please help me I am making the supercell, when i give x supercell command then i get this problem Filename of struct file: case.struct Fatal Error occured: Unknown lattice type: CYZ Program terminated. 0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w with regards sikander _______________________________________________ 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 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