[Wien] efg axis and monoclinic

[Andrew Smith]

Dear WIEN2k users

I am interested in calculating the efg for a monoclinic crystal,
International Table Point Group No. 12. I have observed the CXZ
convention but am now trying to understand the axes systems used. The
final result for the efg is of course expressed in the principal axis
system but the intermediate result is expressed in a cartesian axis that
is related to the crystal axis.
I have read Peter Blaha's message from 23 Nov 1999 about checking the
dirlat.f program in SRC_nn but I am still unsure whether the
orthogonalisation has been made by using the a axis or b axis (and the
respective axis at right angles to it) in real space (or alternatively
reciprocal space). 

On beforehand thanks

Andrew
 
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andrew.e.smith at spme.monash.edu.au

Dr. Andrew E. Smith
School of Physics & Materials Engineering
P.O. Box 27
Monash University
Victoria 3800
Australia

Direct  + 61 3 9905 3699
Fax     + 61 3 9905 3637