[Wien] (no subject)

2012-10-05 Thread sutrisnoh...@uny.ac.id
submission

[Wien] (no subject)

2012-10-05 Thread sutrisnoh...@uny.ac.id
submission

[Wien] looking for a collaboration about Yb valency

2012-10-05 Thread Madhav Ghimire
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[Wien] two different GAP value in a scf-iteration

2012-10-05 Thread hiroshi.nak...@sharp.co.jp
Dear Prof Blaha and wien2k users, I have a problem in understanding case.scf files due to two different :GAP values in each SCF iteration. I am trying to calculate electron states in Europium doped oxides and sulfides using the supercell method and spin-polarized GGA(+U) functional. SCF

[Wien] two different GAP value in a scf-iteration

2012-10-05 Thread Ong Phuong Khuong (IHPC)
I believe that there is no gap in your case. It is just simply one (GAP) for spin up and one (no GAP) for spin down. === Dr. Khuong P. Ong Research Scientist Optics and Transport (Team Leader) Materials Science Engineering Department

[Wien] way to confirm stable/transition structures

2012-10-05 Thread tas...@affinity-science.com
: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121005/902fb62e/attachment.dll