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] Mailing List Removal

Hi, I have done Unsubscribe many times what I got is this "By clicking on the *Unsubscribe* button, a confirmation message will be emailed to you. This message will have a link that you should click on to complete the removal process (you can also confirm by email; see the instructions in the

Re: [Wien] Wrong band structure

Now I see, thank you. I usually run from the terminal nohup runsp -so -orb -p & so I had not seen this possibility. De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Gavin Abo

[Wien] Need help please

Dear User I am confused, that in the LAPW method the potential is spherically symmetric potential in the Muffin-tin region while in the FPLAPW method the potential is not spherically symmetric? please explain it. Regards Sikander ___ Wien mailing list

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