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 = 120. lattice parameter I am giving of hexagonal structure, where as atomic positions I have given of rhombohedral as suggested in wien2k manual.
when I am making struct file by using the spacegroup or spacegroup number i.e. 194. then the struct file is not making properly. and while initialising the struct file its spacegroup no. is changing from 194 to 191 i.e. correspond to spacegroup P6/mmm. If I am using lattice type setting (L) while making struct file i.e. when it ask : would you like to enter Spacegroup or Lattice (S/L)(def=S)? then it make the proper struct file and also give the same spcegroup while initialising the struct file. Therefore I want to know why it is showing problem of changing spacegroup while using the spacegroup setting, where as it gives proper struct file and iitialisation in Lattice type setting. Is it due to Hexagonal structure of system or due to any other problem. If you need any further details please let me know. Thanks & Regards Saurabh Singh IIT mandi
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