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[Artem Oganov <a.oganov@ucl.ac.uk>]

Dear ABINITioners,

I have done a number of calculations using AIM. My idea was to perform Bader
analysis for the same material (SiO2 stishovite) at a number of pressures.
The results were, however, strange: the number of all types of critical
points varied with pressure in situations when it should not vary (for a
clear octahedral coordination at high pressure I get 4 bond critical points
instead of 6!). Perhaps someone has ideas about that?
I have studied 4 different materials, and 3 out of 4 have this problem. Is
it a bug in the code? Or perhaps there is a problem in my input file:

////////////////
# AIM analysis of theoretical charge density of stishovite
surf   1
crit   2
atom   1
gpsurf 1
irho   1
ivol   1
inpt 150
ntheta 48
nphi 48
atrad  1.0
radstp 0.03
ratmin 0.80
maxatd 10.0
maxcpd 10.0
////////////////

Thanks a lot.

Artem

**************************
Dr. Artem R. Oganov
Research Fellow, Crystallography and Mineral Physics
Dept. of Earth Sciences
University College London
Gower Street
London WC1E 6BT
U.K.
web: http://slamdunk.geol.ucl.ac.uk/~artem
phone: +44 (0)20-7679-3424
**************************