[Wien] additional comments
Osama Yassin
oyassin63 at gmail.com
Tue Dec 11 09:08:41 CET 2012
Dear Prof Blaha
Further to the problem I mentioned in my previous posting, here I attach
the Wyckoff symmetry points for the space group 164. As you can note the
site 2d: (2/3, 1/3, z) has two multiplicity but the we got 6 multiplicity
when generating the structure file. Is the problem with the version I'm
using
Wyckoff Positions of Group 164 (*P*-3*m*1) Multiplicity Wyckoff
letter Site
symmetry Coordinates
12j1(x,y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=y&zc=z&orgpos=x,y,z&standard=1>
(-y,x-y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-y&yc=x-y&zc=z&orgpos=-y,x-y,z&standard=1>
(-x+y,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-xppy&yc=-x&zc=z&orgpos=-xppy,-x,z&standard=1>
(y,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=y&yc=x&zc=-z&orgpos=y,x,-z&standard=1>
(x-y,-y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x-y&yc=-y&zc=-z&orgpos=x-y,-y,-z&standard=1>
(-x,-x+y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-xppy&zc=-z&orgpos=-x,-xppy,-z&standard=1>
(-x,-y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-y&zc=-z&orgpos=-x,-y,-z&standard=1>
(y,-x+y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=y&yc=-xppy&zc=-z&orgpos=y,-xppy,-z&standard=1>
(x-y,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x-y&yc=x&zc=-z&orgpos=x-y,x,-z&standard=1>
(-y,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-y&yc=-x&zc=z&orgpos=-y,-x,z&standard=1>
(-x+y,y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-xppy&yc=y&zc=z&orgpos=-xppy,y,z&standard=1>
(x,x-y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x-y&zc=z&orgpos=x,x-y,z&standard=1>
6i.m.(x,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=-x&zc=z&orgpos=x,-x,z&standard=1>
(x,2x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=2x&zc=z&orgpos=x,2x,z&standard=1>
(-2x,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-2x&yc=-x&zc=z&orgpos=-2x,-x,z&standard=1>
(-x,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=x&zc=-z&orgpos=-x,x,-z&standard=1>
(2x,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=2x&yc=x&zc=-z&orgpos=2x,x,-z&standard=1>
(-x,-2x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-2x&zc=-z&orgpos=-x,-2x,-z&standard=1>
6h.2.(x,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=0&zc=1/2&orgpos=x,0,1/2&standard=1>
(0,x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=x&zc=1/2&orgpos=0,x,1/2&standard=1>
(-x,-x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-x&zc=1/2&orgpos=-x,-x,1/2&standard=1>
(-x,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=0&zc=1/2&orgpos=-x,0,1/2&standard=1>
(0,-x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=-x&zc=1/2&orgpos=0,-x,1/2&standard=1>
(x,x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x&zc=1/2&orgpos=x,x,1/2&standard=1>
6g.2.(x,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=0&zc=0&orgpos=x,0,0&standard=1>
(0,x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=x&zc=0&orgpos=0,x,0&standard=1>
(-x,-x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-x&zc=0&orgpos=-x,-x,0&standard=1>
(-x,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=0&zc=0&orgpos=-x,0,0&standard=1>
(0,-x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=-x&zc=0&orgpos=0,-x,0&standard=1>
(x,x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x&zc=0&orgpos=x,x,0&standard=1>
3f.2/m.(1/2,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=1/2&orgpos=1/2,0,1/2&standard=1>
(0,1/2,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=1/2&orgpos=0,1/2,1/2&standard=1>
(1/2,1/2,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=1/2&zc=1/2&orgpos=1/2,1/2,1/2&standard=1>
3e.2/m.(1/2,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=0&orgpos=1/2,0,0&standard=1>
(0,1/2,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=0&orgpos=0,1/2,0&standard=1>
(1/2,1/2,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=1/2&zc=0&orgpos=1/2,1/2,0&standard=1>
2d3m.(1/3,2/3,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/3&yc=2/3&zc=z&orgpos=1/3,2/3,z&standard=1>
(2/3,1/3,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=2/3&yc=1/3&zc=-z&orgpos=2/3,1/3,-z&standard=1>
2c3m.(0,0,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=z&orgpos=0,0,z&standard=1>
(0,0,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=-z&orgpos=0,0,-z&standard=1>
1b-3m.(0,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=1/2&orgpos=0,0,1/2&standard=1>
1a-3m.(0,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=0&orgpos=0,0,0&standard=1>
On Tue, Dec 11, 2012 at 10:51 AM, Osama Yassin <oyassin63 at gmail.com> 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
> > 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 <Wien at zeus.theochem.tuwien.ac.at>
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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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>> 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 *
> *
> *
>
>
--
*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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