Re: [Wien] optic sum rules

2013-10-01 Thread ali ghafari
Dear Xavier thank you very much for your reply. Actually, I have repeated the calculations again. I see the spectra are almost same for 2000 and 3000 kpoints but still there is a significant change in the spectra for 9 kpoints. how can I explain it? furthermore, when you said 2000, 3000 kpo

Re: [Wien] optic sum rules

2013-10-01 Thread Elias Assmann
On 10/01/2013 11:24 AM, ali ghafari wrote: Actually, I have repeated the calculations again. I see the spectra are almost same for 2000 and 3000 kpoints but still there is a significant change in the spectra for 9 kpoints. As Xavier indicated in his PS, it almost certainly means that someth

[Wien] shell decomposed hyperfine field!

2013-10-01 Thread susanta mohanta
Dear Prof. Stefaan Cottenier and wien2k user, I have a basic question regarding the hyperfine field calculations. Although we get the core and valence contribution (orbital and spin-dipolar in u+so cases) to the hyperfine fields, how do I get the shell decomposed values; i.e. 1s, 2s, 3s etc values

Re: [Wien] shell decomposed hyperfine field!

2013-10-01 Thread Stefaan Cottenier
I have a basic question regarding the hyperfine field calculations. Although we get the core and valence contribution (orbital and spin-dipolar in u+so cases) to the hyperfine fields, how do I get the shell decomposed values; i.e. 1s, 2s, 3s etc values. Bluger and company have calculated the sh