Re: [Wien] Is EMCD calculation possible using Wien2k ?

2015-05-26 Thread Santu Baidya
Dear Dr. Gavin Abo, Thanks for this information. With regards, Santu Baidya On 25 May 2015 at 22:26, Gavin Abo gs...@crimson.ua.edu wrote: EMCD calculations have been done using WIEN2k [1, 2]. [1] http://arxiv.org/abs/0704.1407v1 [2] http://www.chiraltem.physics.at/Workshop2_Rusz.pdf

[Wien] correct parameters for geometry optimization in magnetic states

2015-05-26 Thread Selcuk KERVAN
Dear wien2k users, During the optimization for PM, FM and AFM states, ground state energy diffrences are too small. For PM and FM calculations, space group and number of k points are the same. But for AFM states, space group and number of k points are different. So, how can I find

Re: [Wien] Help for geometry optimization

2015-05-26 Thread B Tankhilsaihan
Hello Abo Following your advise now I am doing my calculation correctly. Thank you  Regards Tankhilaa On Thursday, May 21, 2015 11:22 PM, Gavin Abo gs...@crimson.ua.edu wrote: Yes, you can run x pairhess -copy in a terminal. or In w2web, you can click single prog. under

Re: [Wien] correct parameters for geometry optimization in magnetic states

2015-05-26 Thread pieper
Dear Prof. Kervan, the easiest thing to do is use the case.struct file you have for the AFM calculation and initialize the calculation in a fresh directory with the same parameters as for AFM calculation, only point all magnetic moments in the same direction (for FM) or set them zero (for