first you try to make this structure in vista by using these only coordinate. is It okey?? ? ************************************************************************************************************************************ Rakesh Kumar Tiwari, PhD ???????????????????????????????????????????????
Assist. Professor Department of Physics Deen Dayal Upadhyay Gorakhpur University Gorakhpur, 273009 U.P. India. ________________________________ From: zafar rasheed <zafartariq2003 at yahoo.com> To: wien at zeus.theochem.tuwien.ac.at Sent: Friday, January 11, 2013 4:33 PM Subject: [Wien] ROTODEF error Dear All I am using WIEN2K version 9. I want to do some electronic mechanical calculations of ZnO (zinc blend phase) wit some other metallic defects using 4 Zinc atoms 2 O atoms and 2 S atoms. In this process I use P as lattice type and take Zn at 0.0 0.0 0.0?????? 0.5 0.5 0.0????? 0.5 0.0 0.5???? 0.0 0.5 0.5 ???????????????????? ? O??? 0.25 ? 0.25? 0.25???? 0.75? 0.75? 0.25 ?????????????????????? S??? 0.75 ? 0.25 ? 0.75 ??? 0.25? 0.75? 0.75 But? it gives warning when we go at VIEWOUTPUTSGROUP and says that your lattice type changed which is not my required structure file. When I proceed with above? structure an error ROTDEF error occurs. May some body helps me to resolve this problem. Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130112/f7a91e52/attachment.htm>
