Re: [Wien] Electronic Structure of CoP3

Dear Khan I faced a similar problem when working on CoSb2, and could solve the problem by following the instructions given by P. Blaha in an earlier mail. Just do non-shifted k-mesh scf. Read the comment given below (highlighted by red colour).. Osama -

[Wien] x-optimize for rhombohedral cases

Dear Wien2k, Please let me know how i can optimize Volume and alpha angle of a rhombophedral compounds. Your's, Mahdi___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: