[Wien] questions
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sunsr at ihep.ac.cn
Sat Sep 4 03:07:48 CEST 2004
Dear user:
I met a problem when I plot a charge density plane for HgS, which is hexagonal structure and the space groupe is P3121. The structure is shown as follows:
HgS
H LATTICE,NONEQUIV.ATOMS: 2152_P3121
MODE OF CALC=RELA unit=bohr
7.819907 7.819907 18.004614 90.000000 90.000000120.000000
ATOM -1: X=0.71923271 Y=0.00000000 Z=0.33333333
MULT= 3 ISPLIT= 8
-1: X=0.00000000 Y=0.71923271 Z=0.66666666
-1: X=0.28076729 Y=0.28076729 Z=0.00000000
Hg1 NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 80.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.49603658 Y=0.00000000 Z=0.83333333
MULT= 3 ISPLIT= 8
-2: X=0.00000000 Y=0.49603658 Z=0.16666666
-2: X=0.50396342 Y=0.50396342 Z=0.50000000
S 1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 16.0
I want to set a plane including the centers of the Hg(0.71923271 0.00000000 0.33333333), and S(0.49603658 0.00000000 0.83333333), but I do not know how to set the coordinations of the origin, the x-end and the y-end, respectively, in the case.in5c file. who can help me?
best regard
S. R. Sun
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