You can for instance put the coordinates of the desired k-point put into case.klist (ix,iy,iz,i-denominator), then x lapw1 examine case.output1 and find the eigenvalue you want to plot: x lapw2 -all emin emax (where emin/emax should bracket the desired eigenvalue.
If the k-point is already in klistm you may simply bracket the eigenvalue very closely, so that no other eigenvalue falls into that region. Am 21.02.2013 05:23, schrieb Jose Alfredo Camargo Martinez: > Hi everyone > > In the plots from paper DOI: 10.1002/qua.560230435 (P. Blaha and K. > Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in > which case the Ti_d-C_p bonds are either bonding or anti-bonding. In > such paper the electronic density for a K point, named Delta (which is > in between the Gamma and X points) was calculated, as well as for two > eigen-values with Delta symmetry. > > How can we calculate the corresponding electronic density for a given K > point? > > We have searched for information both in the user guide and the Mailig list. > > thanks in advance. > Jos? A. Camargo Mart?nez > DEPARTAMENTO DE F?SICA > CINVESTAV - M?XICO D.F. > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
