[Wien] How to choose the space group

[Peter Blaha]

This is a monoclinic spacegroup and using   10 10 10 for the cell parameters
is not allowed. You must use different numbers for a,b,c.

?? schrieb:
> Dear All,
>    
>          I was about to calculate a structure with the sysmmetry of 
> space group P21/m (number 11).But there appeared three of 11_p21/m while 
> using the w2web. I could not decide which one to apply. I tried all of 
> three options and got the same error message in the page of w2web: cell 
> parameters are not consistent with space group. And "Splitting of 
> equivalent positions not available.To split you must select a lattice 
> type". And I tried input the same cell parameters as 10 10 10, I still 
> got the same error message. I tried to exchang the y axis with z axis, 
> the same message too.
>       Could anyone tell me what is wrong here.
> 
> My structure parameters are:
> 11_p21/m along b axis
> Na 2e (0.03282 0.25 0.99343)(0.53282 0.25 0.50657)
> Os1 2c (0 0 0.5)
> Os2 2b (0.5 0 0)
> O1  2c (0.48341 0.25 0.08088)(0.9831 0.25 0.41912)
> O2  4f (0.28815 0.03944 0.71125)(0.78815 0.03944 0.78875)
> 4f      (x,y,z)(-x,y+1/2,-z)(-x,-y,-z)(x,-y+1/2,z)
> 2e      (x,1/4,z)(-x,3/4,-z)
> 2c      (0,0,1/2)(0,1/2,1/2)
> 2b      (1/2,0,0)(1/2,1/2,0)
> lattice paremeter 10.174669 14.324850 10.068786
> 
> 
>      Pan Deng
>    Nanjing University
> 
> 
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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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