[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

Dear Prof Blaha,,
The structure file is included. I did set gamma=120. What I noted now is
that the unit is in Ang but the values are in bohr unit.

Please adivse....
O A Yassin
===========================================
SnS2
H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1
MODE OF CALC=RELA unit=ang
  6.893724  6.893724 10.673177 90.000000 90.000000120.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 0
Sn         NPT=  781  R0=0.00001000 RMT=    2.3100   Z: 50.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   2: X=0.66700000 Y=0.33300000 Z=0.25000000
          MULT= 6          ISPLIT= 0
ATOM   2:X= 0.33300000 Y=0.66700000 Z=0.75000000
ATOM   2:X= 0.66700000 Y=0.33400000 Z=0.25000000
ATOM   2:X= 0.33300000 Y=0.66600000 Z=0.75000000
ATOM   2:X= 0.66600000 Y=0.33300000 Z=0.25000000
ATOM   2:X= 0.33400000 Y=0.66700000 Z=0.75000000
S          NPT=  781  R0=0.00010000 RMT=    0.0000   Z: 16.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS


On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Because you made some error when creating the struct file.
>
> Since you did not include it, we can only speculate ....
>
> Maybe you forgot to set gamma=120 ?  or you mistyped the positions, ....
>
> Am 11.12.2012 06:56, schrieb Osama Yassin:
>
>> 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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>>
>>
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> ------------------------------**-----------
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-- 
*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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