[Wien] Error in orbital potential calculations

Dear Wien2K experts and users, I was doing a AFM calculation using GGA+U with Wien2K 19.1. After set the on-site potential using 'init_orb_lapw -orb', I started running the scf. However, the calculation stopped when executing 'orb -up'. The :log file are as follows: 14:28:58 CST> (x) lapw0 -p

[Wien] [Wien2k] help for AFM calculations

Dear Wien2k experts and users, I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) using Wien2K 19.1 and confused by several questions. I would be very appreciated there is any suggestions. To be specific, some main parameters are listed as below: Normal spin-polarized

[Wien] [Wien2K] help for EELS calculations in a spin-polarized system

Dear Wien2k experts and users, Recently, I’m calculating the EELS spectra of a spin-polarized system (LuFeO3 related material) using Wien2K 19.1. I followed the guide in the manual but some errors happened and I can’t figure out how to solve it. (a) After invoking ‘x tenels3 -up’, there was a

[Wien] [Wien2k] charge densities calculated from lapw5

Dear Wien experts, When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I found the valence charge density is bigger than the total charge density. During the calculation, I constructed the case.in5 file first and then did 'x lapw5'. I used 'VAL' in case.in5 for valence

Re: [Wien] help for charge densities calculated from lapw5

Thanks a lot for your response, Prof. Blaha. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] [Wien2k] help for charge densities calculated from lapw5

Dear All, When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I found the valence charge density is bigger than the total charge density. During the calculation, I constructed the case.in5 file first and then did ‘x lapw5’. I used ‘VAL’ in case.in5 for valence charge