Dear WIEN2k usres; I am trying to use B3PW91 in my case. According to UG, It must be apply in "lstart" but only GGA, PBE, and LSDA are accepting. I Initialize my case with LSDA(5) and before running SCF, I change potential number in case.in0 to 18. I start SCF by EECE to use hybrid function.
Is My work true? If no, Please guide me. Thanks -- Hamid Abbaszadeh Sharif universuty of Technology Tehran, IRAN Mobile: +98(914)4132419 e-mail: abbaszadeh at physics.sharif.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080208/5847f39b/attachment.html