[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 regards

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

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 coordinat

[Wien] System hang during parallel calculation

Hi, Respected Wien2k Users, I have a system hang (freeze) problem during the parallel calculations. I am running WIEN2k_14.2 on a Intel Xeon workstation with dual cpu , 32 cores with ubuntu 15 and intel parallel studio Xe 2016 with fftw3 install. These steps are taken during the calcu