Re: [Wien] A question about the DOS of semi core state

Dear Peter: Thanks for your clarification. My confusion get resolved by your answer. But I got another question. Actually, the reason why I want to calculated the semi core dos is to get the total occupation number of a specific atom. In my calculation, as you can see in the output I pasted,

Re: [Wien] A question about the DOS of semi core state

There is no unique way to get an occupation number of an atom, unless you define where an atoms ends/starts in a solid (molecule). The charge in the interstital (between two atoms) cannot be uniquely be identified and every decomposition is more or less arbitrary. One way to do this is Baders

[Wien] A question about the DOS of semi core state

Dear WIEN2K users: I have a questions about the DOS schema in WIEN2K. In my calculation, I have a Nickel atom in my supercell, which is a transition metal. From what I see in case.scf file for the Nickel atom part: :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 6.9038(RMT= 1.9900 )

Re: [Wien] A question about the DOS of semi core state

Check the case.outputt file. The 3rd column is the integral of the DOS. Around -3.9 Ry you should see a sudden increase of the number of electrons (probably although the DOS remains zero). The reason is the small energy dispersion of these semicore bands (maybe even a small k-mesh). We calculate