[Wien] [SPAM?] Problems in optimizing caculating of TiH2 with wien2k

wchunxia_68 wchunxia_68 at 163.com
Tue Aug 29 07:26:16 CEST 2006


 
 
 
     I use wien2k  to  calculate  titanium  hydride  which is  face-centeredcubic structure and its space group is Fm3m(No. 225) ,In operating  we foundthat the curves based on the points  optimized is not normal, the points  matchedwith the lowest total Energy is uncertain ,which is swing around the total energy. In otherhydride calculating, we found the similar problems. Could you help me? Iexpect  a reply! Thank you very much! 
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