[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
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