<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>I am making struct file for Mg (magnesium) using wien2k_13.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>I have following information of Mg from mincryst (http://database.iem.ac.ru/mincryst/s_carta.php?MAGNESIUM+2671)</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>structure : Hexagonal</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>Spacegroup: P6(3)/mmc with spacegroup No. 194.</span></div><div style="color: rgb(0, 0, 0); font-size:
13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>lattice parameter a=b= 3.2095, alpha=beta= 90, gama = 120.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>lattice parameter I am giving of hexagonal structure, where as atomic positions I have given of rhombohedral as suggested in wien2k manual.<br></span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>when I am making struct file by using the spacegroup or spacegroup number i.e. 194.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>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.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>If I am using lattice type setting (L) while making struct file i.e. when it ask :</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>would you like to enter Spacegroup or Lattice (S/L)(def=S)? <br></span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>then it make the proper struct file and also give the same spcegroup while initialising the struct file.</span></div><div
style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>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.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>Is it due to Hexagonal structure of system or due to any other problem.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>If you need any further details please let me know.</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><span>Thanks & Regards</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>Saurabh Singh IIT mandi<br></span></div></div></body></html>