Delta is a direction, not a point ! Ciao Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Jose Alfredo Camargo Martinez [sork8686 at yahoo.es] Gesendet: Donnerstag, 21. Februar 2013 05:23 An: Wien2K Betreff: [Wien] Electronic density for a given K point. 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.
