[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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