Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

You likely have to derive the Kohm–Sham equations and solve them for the wavefunction solutions (and look into the WIEN2k source code) for the detailed answers to your questions. I haven't done it myself, so I cannot help you there. I think the go to references for that were: Planewaves,

Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

Thank you Dr Gavin for your reply and also for your interesting for my questions. I have checked the 2 presentations but I didn't find what I look for . It's mentionned that in non spin-polarized calculation the spin-up density = the spin-down density . Which parameters are they monitored to

Re: [Wien] OK: Change of structure symmetry

There is a Hokey player Tomas Kana! Also from your country [] https://en.wikipedia.org/wiki/Tom%C3%A1%C5%A1_K%C3%A1%C5%88a Tomáš Káňa - Wikipedia, the free encyclopedia en.wikipedia.org Playing career. Káňa, a center, played two

Re: [Wien] Parallel LAPW1 Error

No attachment, so nobody can help. On Tue, Oct 18, 2016 at 8:51 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Dear wien2k users and developers, > > I am facing an LAPW1 error while doing single point calculation. While > initialize my calculation interactively I encounter with

[Wien] OK: Change of structure symmetry

Dear Pablo, Thank you for explaining your point. Now I understand.  With best regards  Tomas  PS: No, I am not a hockey player :o) " Dear Tomas Are you a hokey player? I suppose not! The problem with this is that the cell goes from CXY to P then in the cell  the number of atoms

Re: [Wien] About the Ueff in the the SIC approximation

No, there are no such checks. On the other hand, some authors (not me) speculate about "negative U" ... Am 19.10.2016 um 09:37 schrieb Fecher, Gerhard: Dear Peter Should npt be there also some restictions on U and J by some sum rules ? I guess -- for a rough example -- that Ueff = U-J >0

Re: [Wien] About the Ueff in the the SIC approximation

Dear Peter Should npt be there also some restictions on U and J by some sum rules ? I guess -- for a rough example -- that Ueff = U-J >0 should be positive, otherwise the electrons may attract each other by the Coulomb interaction ?? I did not check the code, therefore the question is whether