Re: [Wien] SCF Convergence with mBJ

2014-12-07 Thread Muhammad Sajjad
Dear P. Bala Thank you for your suggestions. Dr. Muhammad Sajjad On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Looks as if he is still using PRATT with a small mixing. As I said before, update to wien2k_14.2 Am 07.12.2014 06:43, schrieb Muhammad Sajjad:

Re: [Wien] about EELS

2014-12-07 Thread Meng, Qingping
Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping From: wien-boun...@zeus.theochem.tuwien.ac.at

[Wien] about cfp

2014-12-07 Thread leila mollabashi
Dear wien2k's users, I am interested in the cfp software by Pavel Novak. On the unsupported software goodies said that this software calculates crystal field parameters in rare-earth systems. I want to know can I use it for other systems such as 5f or d electrons? Thank you,

Re: [Wien] about cfp

2014-12-07 Thread novakp
Dear Leila, this is one problem we are working on. 3d and 5f electrons are more delocalized compared to 4f and this makes the first step - correlated electrons in the core - more difficult. On the other hand their selfinteraction is weaker and there are other ways how to get rid of it. Pavel