[Wien] struct file

[Peter Blaha]

Be sure to enter not just 0.333  but 1/3 (or the full precision 0.333333333) ,...
for the coordinates.

Igor Djerdj schrieb:
>  
> 
> Dear all,
> I want to calculate the electronic structure of Nd(OH)3 and already 
> experienced problems in generating the structure file. I used struct gen 
> in w2web interface, giving the structural data in appropriate boxes. 
> However, when I click set authomatic rmt radii, the response of the 
> programme for Nd atom is 0.00. The structural data are as follows:
> s.g. 176, a= 6.418 A, c=3.743 A, gamma=120 deg, Z=2
>  
> Nd  (0.333 0.667 0.25) at 2c
> O (0.3923 0.3108 0.25) at 6h.
>  
> Moreover, the multiplicity generated by the programme for Nd site equals 
> to 6 instead of 2.
> Any help is appreciated.
> Regards,
> Igor  
>  
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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