[Wien] Gd5Si4 calculations freeze

2010-10-14 Thread Volodymyr Svitlyk
Dear Wien2k community, I have been trying to perform spin-polarized and non-spin-polarized calculations for the ferromagnetic Gd5Si4. No success in either case, calculations freeze. I use WIEN2k_10.1 (Release 7/6/2010) For the spin-polarized case I use LDA+U, input values are default:

[Wien] optical properties calculations?

2010-10-14 Thread Jian-Xin Zhu
-- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101014/02999020/attachment.htm