[Wien] Wrong result of XSPEC with high grid resolution

Int1, Int2) -1,0.004,20 (EMIN,DE,EMAX in eV) ABS (type of spectrum) 1.6(S) 0.3(gamma0) End of MgO.inxs - best regards, Steffen Backes ___ Wien mailing list Wien@zeus.theochem.tuwien.

[Wien] *dn files created and read in paramagnetic calculation

, Steffen Backes ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO

Thanks for the suggestion and sorry for my late reply. I did some testing and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't converge. The history: Ba RMT: 2.6 QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1 Ba RMT: 2.5 QTL-B VALUE .EQ. 80.66238

[Wien] QTL-B Errors with BaFe2P2 and LaFePO

Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I