Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

Dear Prof. Marks and Prof. Blaha, Thank you, your responses are helpful and informative. I will try to explore the effects of these functionals and focus on the U on f case. Yours sincerely, Hung-Yu On Fri, Oct 14, 2016 at 11:14 AM, Peter Blaha wrote: > I can

Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

I can confirm that 2 l-values per atom do not work with lapwso, but should work with lapw1. However, I do not have a fix for this and in fact I do not really plan to introduce one, since I do not believe in putting U on two different l values for the same atom is good physics. For instance

Re: [Wien] Change of structure symmetry attaching the "fine" structure file

Dear Pablo, I attach the "fine" structure file TiO2-sup.struct_sgroup I again recommend to erase (rather by using w2web if you are not perfectly familiar with the formatting) the Cu1  atom located at 0 0 0. Best  regards Tomas

Re: [Wien] Change of structure symmetry

Dear Pablo, I tried to play with your structure and I succeeded. First,  run x supercell always one cell in x- y- and z- directions zero shift in all directions  Enter your  target lattice type: P (you must choose primitive lattice in order to break the symmetries you do not want there).