[Wien] Electronic density for a given K point.

[Fecher, Gerhard]

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.

José A. Camargo Martínez
DEPARTAMENTO DE FÍSICA
CINVESTAV - MÉXICO D.F.