[Wien] Problem with Sulfur RMT SnS2

[Peter Blaha]

You have to enter the positions as   1/3   and not as 0.333

How should a program know that 0.333 is exactly 1/3 ????

Look at your stoichiometry ! You have 2 Sn, but 6 S atoms, which makes 
SnS3 ....


On 12/11/2012 08:51 AM, Osama Yassin wrote:
> 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 <mailto: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
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>     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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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