Re: [Wien] Which notation for the spin direction in hexagonal structure

Thanks Dr Xavier for your quick reply After typing the command : initso_lapw I got this error algerien1970@linux-1h0d:~/Bureau/NiS> initso_lapw The file NiS.in2c has been generated automatically >Please select the direction of the moment ( h k l ) (For R-lattice in R

Re: [Wien] Which notation for the spin direction in hexagonal structure

Dear Colleague The notation is with three indices. It will be along the directions defined in your case.struct file. In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file. Best Regards Xavier Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit : Dear

[Wien] Which notation for the spin direction in hexagonal structure

Dear Wien2k users I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure. Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices. NB: The spin direction for my case is the z direction Best

Re: [Wien] Error in LAPW2DM with GGA+U and SOC

You did not run initso properly (with spin-polarization). You must accept the suggested modifications. A spin-polarized calc with SO cannot have 48 symmetry operations. Am 09.10.2016 um 03:06 schrieb Wen Fong Goh: Hi, when I do runsp_lapw -orb -so -cc 0.01, I got an error message in