Dear Guoying, > scf: k-mesh grids 10*10*10 (282kpoints in > *.scf.out file) > nscf: we give 121 kpoints along high symmetry direction >
In order to find the Fermi energy, the code performs an integration in k-space and this integration is of course numerically performed over the kpoints you provide. In the nscf run, you provide a highly heterogeneous set of kpoints so the Fermi energy you get is not the same as the scf solution where the BZ is sampled more evenly (and also more densely in your case). As a result, you should trust the scf result. Best, Hande -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
