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 wrote: If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.) or for whatever structure

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

[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