[Wien] Problem with graphite space group

TPCwien@mklab.ph.rhul.ac.uk TPCwien at mklab.ph.rhul.ac.uk
Mon Jun 26 16:34:53 CEST 2006


> Hello Wien users,
> I am having a problem getting Wien working with my graphite structure. The graphite structure parameters (known values) are : 
> Hexagonal, Space group : 186, P63mc
> a, b = 2.456, c = 6.696
> The positions for atoms :
> Atom 1 : 0, 0, 0
> Atom 1 (position 2) : 0, 0, 1/2
> Atom 2 : 1/3, 2/3, 0
> Atom 2 (position 2) : 2/3, 1/3, 1/2
> RMT : 1.33 (default)
> After init_lapw, the outputsgroup file changes the space group to 194.
> Could anyone suggest how  I can get Wien to accept the correct space group and what did I do wrong? 
> Thank you for your help,
> Chandrika

If it is any help to you here is the struct file I used some time ago with 
Wien97.

Regards
Tom.

Posted & CCed
-- 
Tom Crane, Dept. Physics, Royal Holloway, University of London, Egham Hill,
Egham, Surrey, TW20 0EX, England. 
Email:  T.Crane at rhul.ac.uk
Fax:    +44 (0) 1784 472794
-------------- next part --------------
Graphite                                  
H   LATTICE,NONEQUIV. ATOMS: 2                                                 
MODE OF CALC=RELA                                                              
  4.641169  4.641169 12.653611 90.000000 90.000000120.000000                   
ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.75000000
C          NPT=  677  R0=0.00010000 RMT=    1.3000   Z:  6.0                   
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=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.75000000
C          NPT=  677  R0=0.00010000 RMT=    1.3000   Z:  6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0-1 0.0000000
       1
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       2
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       3
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       4
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       5
 0 1 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 0.0000000
       7
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       8
 1-1 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       9
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      10
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      11
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
      12
 0 1 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
      13
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0-1 0.5000000
      14
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.5000000
      15
-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
      16
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
      17
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.5000000
      18
 1-1 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
      19
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.5000000
      20
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.5000000
      21
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
      22
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
      23
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0-1 0.5000000
      24


More information about the Wien mailing list