The ABINIT Users Mailing List ( CLOSED )

[blajiev@vub.ac.be]

Hi,

I have two questions which relate to Macroave of Dr. Junquera.

First, I tried to pass some data from abinit trough it but it is not working. 
With siesta it works OK.

The error message is "splint DX=0". If I try linear interpolation it passes 
but the results are obviously wrong. Compilation of macroave was done by 
pgf90.

Second, in order to use the macroave with abinit data do I have to spread the 
k-points over the whole zone or only in the symmetric part of it. 

I will really appreciate some advice.

Orlin

Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science
Faculty of Applied Science 
Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium 

http://wwwtw.vub.ac.be/meta/

tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200