You should accept the changes which sgroup proposes, either by giving the appropriate answer during initialization, or by manually copying case.struct_sgroup to case.struct before initialization. sgroup detects symmetry in your unit cell, and constructs the appropriate structure file accordingly.
Stefaan On 11/01/2013 12:03, zafar rasheed wrote: > 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 >