[Wien] Hexagonal structure generation

[Nandan Tandon]

You could try this struct file for GaN which i use for space group 186

nandan.

On Wed, 12 Apr 2006, Chandrika wrote:

> Hello,
> I am trying to work with a hexagonal system (186) C46v-P63mc.
> I generated the template in many different ways but always the space group changes in sgroup.First I chose the particular space group with 4 atoms and gave one position (first position) for all atoms. I also tried with 2 atoms and 2 + 2 positions by chosing H as well as space group 186. In all cases there is a change in space group. I have read the mailing list discussions but have not been able to understand this.
> The inputs were
> 4HSiC    a =3.07, c = 10.06
> Lattice coordinates
> Si  0.00000000  0.00000000  0.00000000
> Si  0.00000000  0.00000000  0.50000000
> C   0.00000000  0.00000000  0.18750000
> C   0.00000000  0.00000000  0.68750000
> Si  0.33333333  0.66666667  0.24982500
> Si  0.66666667  0.33333333  0.74982500
> C   0.33333333  0.66666667  0.43732500
> C   0.66666667  0.33333333  0.93732500
> Please suggest how I can get the specific space group (186).
> Thank you in advance,
> Best wishes
> Chandrika
>

-- 
******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune			Mob:(0)9423018605
Pune-411007                             Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684
******************************************************************************
-------------- next part --------------
GaN                                                                            
H   LATTICE,NONEQUIV.ATOMS:  2186_P63mc                                        
MODE OF CALC=RELA unit=bohr                                                    
  6.028355  6.028355  9.812854 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 2
      -1: X=0.66666666 Y=0.33333333 Z=0.25000000
Ga1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0                   
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=0.12500000
          MULT= 2          ISPLIT= 2
      -2: X=0.66666666 Y=0.33333333 Z=0.62500000
N 1        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  7.0                   
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