Re: [Wien] How to calculate U for 3d-fully filled

As far as I know, two methods are currently used to calculated U in WIEN2k [ http://www.cms.tuwien.ac.at/media/uploads/cms/psi-presentations/Blaha.ppt (Slide 10) ]: 1) Fitting method: Adjust U until the desired results are obtained (i.e., until the calculated results are matched to the

Re: [Wien] Error for sphere overlapping

Yes, you can try decreasing the RMT, where it is recommended to use setrmt (terminal) or set automatically RMT and continue editing (w2web) [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07996.html , http://www.wien2k.at/reg_user/faq/rmt.html ]. Or you might want to

Re: [Wien] initso - convergence jump after reduction of symmetry

Dear prof. Blaha, thank you very much for the fixed symmetso; after running some more tests I am happy to say that the jumps reduced tremendously. Only a small jump now remains, probably connected with the CLM(R) part of density files. Anyway, I believe that now with the new symmetso it will

[Wien] Error for sphere overlapping

Hello Dear Wien2k usersI am running calculation of minimization on Wien2k_13.01. I faced with error that caused by sphere overlapping due to atomic movement.My structure is LiFePO4 and I chose Rmt as followingLi-0.88Fe-2.0P-1.66O-1.21Then how can i solve this error?Can I decrease these values