Re: [Wien] Wrong band structure

If you click on "run SCF" in the left menu of w2web, are the "parallel", "spinorbit", "spin polarized", and "orbital pot (DFT+U)" boxes checked on the SCF Cycle page? If not, you can check the boxes next to them (except "parallel" might have to be changed using "change session" in the left

Re: [Wien] Wrong band structure

n Abo <gs...@crimson.ua.edu> Enviado: lunes, 5 de octubre de 2015 01:18 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Wrong band structure If you click on "run SCF" in the left menu of w2web, are the "parallel", "spinorbit", "spin polarized",

Re: [Wien] Wrong band structure

You probably missed the lapwso step: x lapw1 -band -p -up x lapw1 -band -p -dn x lapwso -up -orb -p x spaghetti -up -p -so On 10/03/2015 08:48 PM, delamora wrote: Dear Dr. Blaha, I found what I think is a problem in bandstructure plots: I calculated BaRuO3 with "-so -orb" which is a cubic

Re: [Wien] Wrong band structure

Yes, you are right, but the problem is that I used the navigator and the lapwso step is not there. You probably missed the lapwso step: x lapw1 -band -p -up x lapw1 -band -p -dn x lapwso -up -orb -p x spaghetti -up -p -so On 10/03/2015 08:48 PM, delamora