Dear users, after calculating the bandstructure of a slab along M-G-M with 100 kpoints generated with xcrysden, I downloaded the file spaghetti_ene and use IGOR to display the bandstructure. The lattice constant is a =4.95 Angstrom, hence the full Brioullin zone covers a momentaum range of k=2pi/a = 1.27 1/Angstrom. However, when I inspect the ene file the k-range starts at -0.38756 till 0.38756, which does not correspond to the lattice constant used in case.struct. So how to convert this k-column generated by spaghetti_ene.
Another question is about the correct work flow. After running a SCF cycle with a certain lattice parameter, I saved the lapw and changed the lattice constant and run the SCF cylcle again. Is this the correct procedure or should I re-run some ini-steps before running the SCF cylcle when changing the lattice parameter. Thanks, with best regards, Bartosz -- Bartosz Slomski ------------------------------------------ Swiss Light Source, Paul Scherrer Institut WSLA/205 CH-5232 Villigen PSI, Switzerland Tel: +41 (0)56 310 5694 ------------------------------------------ Physik-Institut, Universit?t Z?rich Winterthurerstr. 190 CH-8057 Zurich, Switzerland Tel: +41 (0)44 635 5824