[Wien] Problem in Optimization of an AFM structure

Dear Users I am running optimization for a ternary half metallic ferromagnet at 75 doping. But I am unable to get the minimum energy point in the parabolic curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated k-points were 12 like this: symmetry operations without

Re: [Wien] Problem in Optimization of an AFM structure

The changes is ETEST/CTEST are not relevant, ignore them. You probably setup the cell badly, with inappropriate lattice parameters or symmetry. Use a viewer (e.g. Xcrygen) to look at it and check the interatomic distances. __ Laurence Marks Dept Mat Sci Eng