[Wien] How to determine the exchange splitting in metals ?

Hello wien2k users I have calculated the DOS of the paramagnetic and ferromagnetic of 3d transition metals Ni , Fe and I want to determine the exchange splitting between the paramagnetic and ferromagnetic states. How to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics

Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

-orb means that lapw1 (when SO is not activated) or lapwso (when SO is activated) has to read the U-potential? in case.vorbup/dn and add it to the Hamiltonian. -so (after run_lapw) means that lapwso has to be called in the workflow. There is no option -so for lapw1. This is run_lapw which

[Wien] case.in1c missing for a centrosymmetric case doing U+SO

Thanks for your very kind help: the whole process runs with no error error now. (I am still puzzled what the -orb and -so options in lapw1 are for: in my mind, this should have called the lapwso -orb extra process that you pointed). I summarize correct steps for future readers: initialize

Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

you did not follow completely the initso ! it should create the in1c, if you apply spin orbit interaction in the spin polarised calculation then you don't have inversion symmetry anymore., that's clearly described in the manual. I suggest you should use strictly w2web and follow its scheme for

Re: [Wien] [EXTERNAL] case.in1c missing for a centrosymmetric case doing U+SO

One correction: there is no -band option for lapwso (no klist file is read by lapwso): x lapw1 -up -band x lapw1 -dn -band x lapwso -up -orb x spaghetti -up -so I overlooked the problem of missing case.in1c​. Maybe it is due because you did not accept the new struct file? If this does not help,

Re: [Wien] [EXTERNAL] case.in1c missing for a centrosymmetric case doing U+SO

Hi, As Fabien mentioned, for SOC+U, you should not run "lapw1 -up -band -orb -so" . Instead, you have a few steps lapw1 -up -band lapw1 -dn -band lapwso -up -orb -band That is, you add the orb option to the lapwso step. For in1c file, if you can run through runsp_lapw -so -orb etc., you can

[Wien] case.in1c missing for a centrosymmetric case doing U+SO

When SO is activated, this is lapwso (and not lapw1) which adds the U-potential to the Hamiltonian matrix (have a look at the file :log). Thanks for rectifying (you probably mean 'adds SO'). I should have written for the actual scheme "lapw1 -up -band -orb -so" which may be, from U.G. program

Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

Hi, When SO is activated, this is lapwso (and not lapw1) which adds the U-potential to the Hamiltonian matrix (have a look at the file :log). So, for band structure it should be: x lapw1 -band -up x lapw1 -band -dn x lapwso -up -orb? From: Wien on behalf

[Wien] case.in1c missing for a centrosymmetric case doing U+SO

Dear all, I have been trying to perform U+SO comptations on Sr2RhO4 to get a bandstructure. My scheme is the following: Initialize spin-polarized case init_orb_lapw -orb init_so_lapw runsp_lapw -orb -so define case.klist_band lapw1 -up -band -orb lapw1 -dn -band -orb put Fermi energy in

Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

You have to make sure that you are comparing the gaps from Analysis and DOS for the same functional. And if you create a new k-mesh for DOS, then you need to execute lapw1 with -orb option (x lapw1 -orb -up/dn). From: Wien on behalf of shamik chakrabarti

Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

I have used 38 k-points for simulating 28 atom cell (LiNiMO4 type material). I have used GGA+U initially & then TB-mbj as a perturbation latter. with regards, On Thu, 23 Apr 2020 at 15:19, Tran, Fabien wrote: > Either you k-mesh during SCF was very coarse or you made a mistake during > in the

Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

Either you k-mesh during SCF was very coarse or you made a mistake during in the procedure to make DOS. You have to provide more details: which functional did you use (PBE , PBE+U, ...), which system, which k-meshes, etc. From: Wien on behalf of shamik

Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

Dear Dr. Tran, The gap appeared is 4.606 eV in the "Analysis" while the plot shows 3.62 eV. with regards On Thu, 23 Apr 2020 at 13:43, Tran, Fabien wrote: > The gap shown in Analysis is :GAP in case.scf. If a different k-mesh (than > the one used during the SCF calculation) is

Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

Another option is that you applied some broadening to your DOS, the gap in the DOS than would look smaller. Best regards Pavel On Thu, 2020-04-23 at 08:12 +, Tran, Fabien wrote: > The gap shown in Analysis is :GAP in case.scf. If a different k-mesh > (than the one used during the SCF

Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

The gap shown in Analysis is :GAP in case.scf. If a different k-mesh (than the one used during the SCF calculation) is used for generating the DOS, then there may be a difference. Typically, one should increase the k-mesh for DOS. What is the difference between the gaps in Analysis and DOS in

[Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

Dear Wien2k users, We have seen that the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis". Why it is so? what is the meaning of GAP appeared during "Analysis" Looking forward to your reply in this regard. with regards, -- Dr. Shamik