[Wien] Problem with Sulfur RMT SnS2

[Gavin Abo]

When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce 
RMT by 2%, I get the attached struct file.  The RMT is 2.5 for Sn and 
2.13 for S.  I'm not sure why you got zero.  I'm not familar with the 
structure, so please check in xcrysden whether the structure looks 
correct. Kind regards.

On 12/10/2012 10:56 PM, Osama Yassin wrote:
> Dear Wien2k user,,
>
> In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 
> 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), 
> respectively. The lattice parameters are 3.648 and 5.899 A. Upon 
> automatically setting the RMT, I got RMT for S atom equals zero.
>
> May you please explain why I got zero value and how to sort out this 
> problem.
>
> -- 
> *_Osama _*
> *Prof Dr Osama Ali Yassin *****
> */Professor of Solid State Physics and ICTP regular associate/*
> */Department of Physics, Faculty of Science/*
> *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
> *
> *
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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SnS2                                                                           
H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1                                        
MODE OF CALC=RELA unit=ang                                                     
  6.893724  6.893724 11.147499 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Sn         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 50.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.66666667 Y=0.33333333 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.33333333 Y=0.66666667 Z=0.75000000
S          NPT=  781  R0=0.00010000 RMT=    2.1300   Z: 16.0                   
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 0 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       1
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       5
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       6
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       7
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       8
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      10
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12