Re: [Wien] optimization of pseudocubic structure
Thank you Sir, I will try it!! regards Chin S. On Thursday, 29 March, 2018, 1:05:32 PM IST, Fecher, Gerhard <fec...@uni-mainz.de> wrote: If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.) or for whatever structure you mean with pseudocubic 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu [chinsa...@yahoo.in] Gesendet: Donnerstag, 29. März 2018 08:43 An: A. Mailing List for WIEN2k Users Betreff: [Wien] optimization of pseudocubic structure Dear All, Could you please tell me how to optimize pseudocubic structure in wien2k? I looked over mailing list and the UG but I could not find any information. regards Chin S. ___ 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
Re: [Wien] optimization of pseudocubic structure
If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.) or for whatever structure you mean with pseudocubic 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu [chinsa...@yahoo.in] Gesendet: Donnerstag, 29. März 2018 08:43 An: A. Mailing List for WIEN2k Users Betreff: [Wien] optimization of pseudocubic structure Dear All, Could you please tell me how to optimize pseudocubic structure in wien2k? I looked over mailing list and the UG but I could not find any information. regards Chin S. ___ 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] optimization of pseudocubic structure
Dear All, Could you please tell me how to optimize pseudocubic structure in wien2k?I looked over mailing list and the UG but I could not find any information. regards Chin S. ___ 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