[Wien] Large band gap in LDA+U

Dear Wien2k users I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with PBE potential. To do so, I used spin polarized AFM calculation by breaking symmetry of lattice to have opposite spin directions for Fe. Then after convergence of scf, I did optimize atomic

Re: [Wien] Large band gap in LDA+U

You mentioned that you are doing AFM calculations, but case.inorb and case.indmc do not correspond to that. In these files, there should be two lines (one for Fe (spin-up) and the other for Fe(spin-down)), as well as the corresponding two lines for the values of U and J. Look at the example of

Re: [Wien] Large band gap in LDA+U

For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler). Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a guess. On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh wrote: > Dear Wien2k users > > I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using

Re: [Wien] Large band gap in LDA+U

I really did not pay attention to this matter of 4f orbital of Lu. I will try to review literature and mailing list to get more information and solutions Thank you for your comment. Get Outlook for Android From: Wien on behalf of

Re: [Wien] Large band gap in LDA+U

Dear Prof. Laurence Thank you. My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U). My case.inorb is as following, with atom 5 and 14 as Fe: 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 5 1 2 iatom

Re: [Wien] Large band gap in LDA+U

How are you handling the Lu 4f? In general they will be wrong. 0.55 occupancy? Some supercell with O vacancies? On Thu, Feb 20, 2020 at 9:37 AM Ali Baghizhadeh wrote: > Dear Prof. Laurence > > Thank you. > > My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U). > > My

Re: [Wien] Large band gap in LDA+U

Dear Fabian I did not use AFM option. I meant that my magnetic system is AFM, by simply considering one Fe spin up and another down. I guess what you commented is for AFM option. I will cross check it again in manual. Thank you very much. Ali Get Outlook for Android

Re: [Wien] Large band gap in LDA+U

No, it's not related to option AFM specifically. If I understood correctly, your system is AFM (atoms 5 and 14 are Fe with opposite signs of the magnetic moment). If yes, then the U and J in case.inorb for both atoms should be the same: 1 2 0 nmod, natorb, ipr PRATT 1.0

Re: [Wien] Large band gap in LDA+U

Dear Fabian Thank you Fabian, it is correct and now it works fine. Really appreciate for your comment. Best regards Ali From: Wien on behalf of Tran, Fabien Sent: 20 February 2020 19:40:07 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band

[Wien] WIEN2k paper for citation

Dear WIEN2k users, We published recently a paper on WIEN2k in J.Phys.Chem.: WIEN2k: An APW+lo program for calculating the properties of solids P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020) https://doi.org/10.1063/1.5143061 It

[Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

It is a bit tedious, but of course you can always run x lapw2 -so -up -all emin emax x lapwdm -up -so and set emin emax such that only one eigenvalue is included. Forwarded Message Subject: Re: [Wien] Components of spin momentum in crystal coordinate system Date: Thu,