Gavin you are right, I still use it as an example on how to make Si a metal.
Seems nowadys symmetry is not teached anymore :-(( Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Donnerstag, 10. September 2015 16:21 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Si under strain http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html On 9/10/2015 7:33 AM, Muhammad Sajjad wrote: > Actually I downloaded structure from COD base. So you are write its > space group is fd3m and structure is Title > F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m > MODE OF CALC=RELA unit=ang > 10.263031 10.263031 10.263031 90.000000 90.000000 90.000000 > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 4 ISPLIT= 8 > ATOM -1:X= 0.00000000 Y=0.25000000 Z=0.25000000 > ATOM -1:X= 0.25000000 Y=0.25000000 Z=0.00000000 > ATOM -1:X= 0.25000000 Y=0.00000000 Z=0.25000000 > Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0 NUMBER OF SYMMETRY OPERATIONS . > > But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow > fd-3m, definitely symmetry changed. If is make it primitive, it will > be ok or not? _______________________________________________ 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