[Pw_forum] Xcysden cann't give all atoms in theconventional cell.
zhaohscas
zhaohscas at yahoo.com.cn
Mon Jun 9 18:27:51 CEST 2008
>If you have find a structure that xcrysden fails to generate proper
>convetional-cell build structure, I woule appriciate if you send me the
>associated file, so that I can investigate.
I give you the folllowing xsf file of Si, which is generated by me:
------------------------
CRYSTAL
PRIMVEC
3.819990 0.000000 0.000000
1.909995 3.308208 0.000000
1.909995 1.102736 3.119009
CONVVEC
0 4.41094429 3.11900862
3.81998981 -2.20547214 3.11900862
3.81998981 2.20547214 -3.11900862
PRIMCOORD
9 1
14 1.909995 1.102736 0.779752 0.000000 0.000000 0.000000
14 0 0 0
14 1.9100 1.1027 3.1190
14 1.9100 3.3082 0
14 3.8200 4.4109 3.1190
14 3.8200 0 0
14 5.7300 1.1027 3.1190
14 5.7300 3.3082 0
14 7.6400 4.4109 3.1190
--------------------------
Using the above xsf file, the xcrysden fails to generate one of the face-centered atom.
Please check it.
Best regards,
Honsheng.
P.S. I also give the above xsf in the attachment, FYI.
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