[Wien] Correct hexagonal structure problem

[jafari]

Dear user, 
I want to plot DOS of Omega phase  (hexagonal structure) of  Ti with wien2k and use XCrysDen interface to display structure. 
I built the StructGen with experimental  data  as:  

Ti                                                          
H   LATTICE,NONEQUIV.ATOMS:  1191_P6/mmm                    
MODE OF CALC=RELA unit=ang 
  9.020160  9.020160  5.491300 90.000000 90.000000120.000000 
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.50000000 
          MULT= 2          ISPLIT= 4 
ATOM  -1:X= 0.66666667 Y=0.33333333 Z=0.50000000 
Ti         NPT=  781  R0=0.00010000 RMT=    2.2600   Z: 22.0 
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000 
                     0.0000000 1.0000000 0.0000000 
                     0.0000000 0.0000000 1.0000000 
   0      NUMBER OF SYMMETRY OPERATIONS

XCrysDen makes unit cell with 2 atoms but unit cell of hexagonal structure has 3 atoms,and when I select 3 for x , y and z line in "modify :number of units drawn" shape of structure isn't hexagonal.

DOS that plots with this StructGen  don't agree with  other previous works.

My feeling is that I can't recognize correct hexagonal structure to package.

For your information:  my version is wien2k_8.03  and   1.4.1 for XCrysDen . I am using the suse 11.0(x86_64)and  intel fortran and mkl 11.0(package 11.0.069) for 64bit compiler.   

I will be thankful to have your answer. 
  Best Regards, 
    M. Jafari

------------------------------------- 
K. N. Toosi University of Technology 
Departement of physics 
fax:+98 21 22853650 
Tel:+98 21 22857080 
jafari at kntu.ac.ir 
-------------------------------------

 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090607/961ef58b/attachment.html>