Re: [Wien] Band structure after a spin-orbit calculation

Dear Prof. Gavin Abo Thank you very much Le jeu. 1 août 2019 à 13:13, Gavin Abo a écrit : > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html > On 8/1/2019 5:08 AM, Wien2k User wrote: > > Dear Prof. P. Blaha and wien2k users; > > How to plot band structures of both

[Wien] Relevance of "Edge Energy" in telnes3

Telnes3 needs an "Edge Energy". Based upon a quick test I just did, it looks like this might be used as a scaling for the energy "somehow"; the results with an oxygen edge (no core hole) when I use 500eV versus 505eV is about 1%, i.e. it looks like a 1/E term. Is this right? If it is, then it is

Re: [Wien] Band structure after a spin-orbit calculation

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html On 8/1/2019 5:08 AM, Wien2k User wrote: Dear Prof. P. Blaha and wien2k users; How to plot band structures of both spins separately (up and dn) after a spin-orbit calculation because I got the same curve for both spins.

[Wien] Band structure after a spin-orbit calculation

Dear Prof. P. Blaha and wien2k users; How to plot band structures of both spins separately (up and dn) after a spin-orbit calculation because I got the same curve for both spins. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] electronoccupancy in dmatup/dn

I guess you should first "understand" the results of a calculation, before you start to experiment with more complicated tasks. After runsp_lapw you saved the calculation. What was the result of this calculation ??? Was it an insulator ?? Did you plot a DOS (also partial DOS including U-f