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

2016-10-11 Thread Laurence Marks
r WIEN2k users <Wien@zeus.theochem.tuwien.ac.at > > > Date: Sunday, October 9, 2016 at 5:00 AM > To: "wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at> > Subject: Re: [Wien] Which notation for the spin direction in hexagonal > structure > &g

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

2016-10-11 Thread Abderrahmane Reggad
Hello again I have resolved the problem. Now I ovserved that as in the case of NiO , the spin-orbit coupling doesn't improve the gap for my compound. My question is: Which quantities are influenced by the spin-orbit coupling? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

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

2016-10-09 Thread Abderrahmane Reggad
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

2016-10-09 Thread Xavier Rocquefelte
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

2016-10-09 Thread Abderrahmane Reggad
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