2000-01-18: reproducing Ronny's calculations

GOAL

As a starting point for setting up the proper GULP input file, I repeated a calculation made by Ronny Glöckner in the paper Glockner et al. (1999).

Results

Ronny's input file:

opti conp defe prop dist comp regi 
title
BaCeO3 Buckingham parameters from Lewis et. al 1985 ref. 11 in brownm. paper
Med KUBISK STRUKTUR se Knigth et al. Solid State Ionics 74 (1994) 109-117
Clustering of OH og Y
end
cutb 3.0
cell
4.44467 4.44467 4.44467 90 90 90 1 1 1 1 1 1 
fractional
Ba core 0.5000 0.5000 0.5000 0.54 0 0 0
Ba shell 0.5000 0.5000 0.5000 1.46 0 0 0 
Ce4 core 0.0000 0.0000 0.0000 -3.7 0 0 0
Ce4 shell 0.0000 0.0000 0.0000 7.7 0 0 0
O1 core 0.5000 0.0000 0.0000 0.389 0 0 0
O1 shell 0.5000 0.0000 0.0000 -2.389 0 0 0
space
P M -3 M
species
O3 core -1.4263
H1 core 0.4263
impurity O3 0.0000 0.5000 0.0000
interstitial H1 0.1875 0.3125 0.0
centre 0.09375 0.40625 0.0000
size 9.0 20.0
buck
Ba shell O1 shell 931.7 0.3949 0 0 15 1 0 0
buck
Ce4 shell O1 shell 1986.83 0.35107 20.40 0 15 0 0 0
buck
O1 shell O1 shell 22764.3 0.14900 43.83 0 15 0 0 0
morse
O3 core H1 core 7.05250 2.19860 0.9485 1 2 0 0 0
buck
O3 core O1 shell 22764.3 0.14900 43.83 0 15 0 0 0
buck
O1 shell H1 core 311.970 0.35000 0 0 15 0 0 0
buck
Ce4 shell O3 core 1986.83 0.35107 20.40 0 15 0 0 0
buck
Ba shell O3 core 931.7 0.3949 0 0 15 1 0 0
buck
spring
Ba 14.78
spring
Ce4 291.75
spring
O1 42
spring
O3 42

The final defect energy from the above is: $8.20336149\;eV$. Adding the $D$ value of the Morse potential ($7.05250\;eV$, see above) one gets $15.25586149\;eV$, which is the value for $E_{OH}$ reported in table 6 for the cubic structure at $x=0.00$.