[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

Hi Stefaan, Thanks for your reply. I did it for all allotropes for uranium (with lo+apw for all orbitals) Keeping Emax as 2.50 (as per your suggestions in the book you have posted in Wien2k website) I got the following values. Alpha-uranium ENE wo spin orbit: -112331.927 Ry ENE with spin

[Wien] cohesive energy of Zirconium

Dear Sir i didn't get the method how to calculate the atomic density with LAPW please give me some detail I am very new in this field. I tried it from last month. thanks -- Mayank kumar gupta

[Wien] Problem of HCP Tb (the third time)

Comments are pasted at the relevant places: After a regular GGA+SO scf, commamd line: *runsp -ec 0.0001 -cc 0.0001 -so -i 1000* then i got some results as follows: :ENE:-46876.608343 Ry :MMTOT: 11.92563 uB :MMI001: 5.81891 uB

[Wien] Problems of HCP (the fourth time)

://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100201/1aad52ae/attachment.htm

[Wien] Problems of HCP (the fourth time)

I think there was a misunderstanding about my first question: case.scfdmup * Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta)

[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

Do this thought experiment: take a structure with, say, 5 different inequivalent positions for the same element, and then do something unphysical: replace on one of the positions only the element by the next element in the periodic table. Would that really matter? Well... Or do the following