Re: [Wien] Problem in Bandstructure plot

Hii, Did you shift the the bands with Fermi? Use case.insp and put FERMI in this file at and run lapw2 and spaghetti again. Regards Bhamu On Sat, Nov 23, 2019, 10:46 Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot bandstruc

[Wien] Problem in Bandstructure plot

Dear Users, Greetings! Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0) just above the valance band. But when i am plotting it for my compound then fermi level is crossing the valance band. Can you please explain the problem and suggest a solution? Regards Peeyush Kuma

Re: [Wien] Beween non spin polarized and spin polarized calculations

thanks for every things i would like to use PBE0 on-site hybrid can you explain it to me please step by step and i will be gratful  Le vendredi 22 novembre 2019 à 14:50:45 UTC+1, Xavier Rocquefelte a écrit : I am working on similar compounds but not with Mn. I would recommend t

Re: [Wien] Beween non spin polarized and spin polarized calculations

I am working on similar compounds but not with Mn. I would recommend to use PBE+U or PBE0 on-site hybrid. In the first case (PBE+U) you must define an appropriate value for Ueff of Mn-3d states. In the second case, use alpha = 0.25 for only M-3d states. It should be a not to bad approximatio

Re: [Wien] Beween non spin polarized and spin polarized calculations

the chemical composition are Cu2MnZrSe4    Cu2MnZrS4   Le vendredi 22 novembre 2019 à 09:33:40 UTC+1, Xavier Rocquefelte a écrit : OK so you have transition metal elements surrounded by ligands (S, Se) ... For copper, it depends if its oxidation state is +2 or +1, leading to 10 and

Re: [Wien] Beween non spin polarized and spin polarized calculations

OK so you have transition metal elements surrounded by ligands (S, Se) ... For copper, it depends if its oxidation state is +2 or +1, leading to 10 and 9 electrons in the Cu-3d states, respectively. For Manganese you have to use DFT+U or DFT+onsite hybrid functional or full hybrid if not meta

Re: [Wien] Beween non spin polarized and spin polarized calculations

thanks Mr for replay  my compounds one of them is metalic and the second is half metalic. both compounds containing d-Orbitals of transition metal (Cu ,Mn , Zr , S , Se)i thought that -hf module can be the best methode  What do you suggest  ??   thanks in advance  Le vendredi 22 novembre 201