[Wien] Problem Solved- SnS2

[Osama Yassin]

Than you Prof Blaha,,
Now it is working,,,

Best regards

Osama

On Tue, Dec 11, 2012 at 11:02 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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<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 *
>>         *
>>         *
>>
>>
>>
>>
>>         ______________________________**___________________
>>         Wien mailing list
>>         Wien at zeus.theochem.tuwien.ac._**_at
>>         <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>> >
>>         http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>
>>         <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> >
>>
>>
>>     --
>>     ------------------------------**__-----------
>>
>>     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
>>     <mailto:pblaha at theochem.**tuwien.ac.at <pblaha at theochem.tuwien.ac.at>
>> >
>>     ------------------------------**__-----------
>>
>>     ______________________________**___________________
>>     Wien mailing list
>>     Wien at zeus.theochem.tuwien.ac._**_at
>>     <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>> >
>>     http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>
>>     <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> >
>>
>>
>>
>>
>>
>> --
>> *_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 *
>> *
>> *
>>
>>
>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
> --
>
>                                       P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
> --------------
>
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>



-- 
*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 *
*
*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121211/e5dc2205/attachment.htm>