Dear all
I calculated Pb2MgTeO6, following example06. But I do not know how to get the
IFC?s. As README in example06 tells, the IFC?s are contained in the
Pb2MgTeO6.fc file, but in this file there are only ten matrix(see below),
represents atom1-atom10. How can I know the IFC between Pb-O, Te-O, Mg-O, from
these matrix?
Thanks in advance!
Ruizhi Zhang
File Pb2MgTeO6.fc :
4 10 6 7.4000000 0.0000000 2.0000000 0.0000000 0.0000000 0.0000000
1 'Pb ' 188835.295021681
2 'Mg ' 22146.2242713651
3 'Te ' 116290.461606016
4 'O ' 14581.3292430979
1 1 0.0000000 0.0000000 0.0000000
2 1 0.0000000 0.0000000 0.5000000
3 3 0.5000000 0.5000000 0.2500000
4 2 0.5000000 0.5000000 0.7500000
5 4 0.0000000 0.5000000 0.2500000
6 4 0.5000000 0.0000000 0.2500000
7 4 0.5000000 0.5000000 0.0000000
8 4 0.0000000 0.5000000 0.7500000
9 4 0.5000000 0.0000000 0.7500000
10 4 0.5000000 0.5000000 0.5000000
T
4.1933979 0.0000000 0.0000000
0.0000000 4.1933979 0.0000000
0.0000000 0.0000000 2.8329171
1
2.5435018 0.0000000 0.0000000
0.0000000 2.5435018 0.0000000
0.0000000 0.0000000 1.0565631
2
4.8855740 0.0000000 0.0000000
0.0000000 4.8855740 0.0000000
0.0000000 0.0000000 1.4231015
3
7.1430642 0.0000000 0.0000000
0.0000000 7.1430642 0.0000000
0.0000000 0.0000000 1.6769868
4
2.1843092 0.0000000 0.0000000
0.0000000 2.1843092 0.0000000
0.0000000 0.0000000 0.9994853
5
-3.1560227 0.0000000 0.0000000
0.0000000 -2.9150001 0.0000000
0.0000000 0.0000000 -1.0074367
6
-2.9150001 0.0000000 0.0000000
0.0000000 -3.1560227 0.0000000
0.0000000 0.0000000 -1.0074367
7
-2.6919408 0.0000000 0.0000000
0.0000000 -2.6919408 0.0000000
0.0000000 0.0000000 -0.5388230
8
-2.3280761 0.0000000 0.0000000
0.0000000 -3.1469200 0.0000000
0.0000000 0.0000000 -0.9853135
9
-3.1469200 0.0000000 0.0000000
0.0000000 -2.3280761 0.0000000
0.0000000 0.0000000 -0.9853135
10
-2.5184896 0.0000000 0.0000000
0.0000000 -2.5184896 0.0000000
0.0000000 0.0000000 -0.6318133
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20060724/17fb69c6/attachment.htm