[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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