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kptbounds coordinates for special points K and M for an fcc (111) hexagonal face

Posted: Tue Jun 29, 2021 1:52 am
by erichmond
The kptbounds description gives the coordinates of several special points with respect to primitive vectors in reciprocal space for an fcc, bcc, hexagonal and rhombohedral crystals and I am interested in the Gamma (0 0 0)-M-K-Gamma(0 0 0) circuit on the (111) face of an fcc crystal. This circuit was used in a paper by Ciraci and Batra Phys. Rev. 33 (1986) 4294. I tried using the special point locations from the hexagonal crystal because there is a special point M for this system. That gave me a ridiculous result with bands around -50 eV and -84 eV with the Fermi energy at 0 eV for Pd. Could someone direct me or tell me the coordinates in reciprocal space for a (111) surface of an fcc crystal with M and K special points.