[Wien] Correct hexagonal structure problem

[swati chaudhury]

Hi Jafari,
 Number of symmetry in your structure file is zero!!! You have to do scf or at least x lapw1 at first, then you can plot.
Best wishes.
Swati

--- On Sun, 7/6/09, jafari <jafari at kntu.ac.ir> wrote:

> From: jafari <jafari at kntu.ac.ir>
> Subject: [Wien] Correct hexagonal structure  problem
> To: wien at zeus.theochem.tuwien.ac.at
> Cc: nobakhti86 at gmail.com
> Date: Sunday, 7 June, 2009, 2:26 PM
> 
> 
>  
>  
> 
>  
> 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&#39;t hexagonal. 
> 
> 
> 
> DOS that plots with this StructGen  don&#39;t
> agree with  other previous works. 
> 
> 
> 
> My feeling is that I can&#39;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 
> 
> ------------------------------------- 
> 
> 
> 
> 
>  
> 
> 
> 
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