[Wien] Regarding failure of making struct and initial file of Hexagonal structure

I am making struct file for Mg (magnesium) using wien2k_13. I have following information of Mg from mincryst (http://database.iem.ac.ru/mincryst/s_carta.php?MAGNESIUM+2671) structure : Hexagonal Spacegroup: P6(3)/mmc with spacegroup No. 194. lattice parameter a=b= 3.2095, alpha=beta= 90, gama = 12

Re: [Wien] Regarding failure of making struct and initial file of Hexagonal structure

No. P6/mmc is NOT a rhombohedral space group, but a hexagonal one. Thus NO conversion of positions . So just give a,a,c,alpha,beta,gamma (120) and 1/3,2/3,0.25 as position of an atom. The second atom at 2/3,1/3,.75 will be created automatically if you use the spacegroup symbol. PS:

Re: [Wien] Regarding failure of making struct and initial file of Hexagonal structure

thanks Peter for your kind help. I use the atomic positions as you suggested like 1/3 2/3 0.25. it works properly and generated second atom as expected.   Thanks and regards Saurabh Singh IIT Mandi On Monday, January 27, 2014 2:49 PM, Peter Blaha wrote: No. P6/mmc  is NOT a rhombohe