[Wien] how to determine hund's rule coupling

Dear all, I want to calculate the effective hund's rule coupling of atom, is there a method to the effective hund's rule coupling by wien2k? I know one can use constraint LDA to calculate the effective U. Thanks Mingcui Ding Tongji University

[Wien] Fwd: Re: how to determine hund's rule coupling

Original-Nachricht Betreff: Re: [Wien] how to determine hund's rule coupling Datum: Tue, 22 Apr 2014 11:18:13 +0200 (CEST) Von: Silke Biermann silke.bierm...@cpht.polytechnique.fr An: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Dear Mingcui Ding, yes, in

[Wien] X-FORCE for atom 1 is not zero as required by symmetry

Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1:

Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry

Many things: 1. It appears that you did not adopt Wien2k's recommendation about reducing to the primitive cell -- why not? 2. Your RMT's look strange. You probably need to reduce the O a bit and increase the Bi. 3. Did you use the default case.in2? In a quick check this seems to have forces for