[Wien] Strange density plotting
Guan Pengfei
miracle.fei at gmail.com
Sun Sep 3 05:34:00 CEST 2006
Dear Prof. :
I get the strange density plotting of wurtzite structure, can
you tell me why? There is no problem for other structure such as (hexagonal,
cubic ...)
The plotting is attached; the plane is [110], Rm*Km=8 , k-point =
1000
case.in5
0 0 0 4
-4 4 0 4
0 0 4 4
6 6 6
100 100
RHO
ANG TOT NODEBUG
ORTHO
Thank for your advices!
--
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Guan Pengfei, Ph. D
Inst.f. Physics, Tsinghua U, Beijing, China
Phone: +86-010-6218-2756 Mobile: +86-138-1060-9671
Email: miracle.fei at gmail.com
WWW: http://www.phys.tsinghua.edu.cn
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0 0 0 4
4 -4 0 4
0 0 4 4
6 6 6
100 100
RHO
ANG TOT NODEBUG
ORTHO
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ScN-1.633
H LATTICE,NONEQUIV.ATOMS: 2 194 P63/mmc
RELA
6.531200 6.531200 10.665450 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666666 Z=0.50000000
MULT= 2 ISPLIT= 4
-1: X=0.66666667 Y=0.33333334 Z=0.00000000
N NPT= 781 R0=.000100000 RMT= 1.80000 Z: 7.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666666 Z=0.88150000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333334 Z=0.38150000
Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
1
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
3
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
4
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
5
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
6
0 1 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
7
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
8
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
9
1-1 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
10
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
11
1-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
12
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