[Wien] help with example running TiC

[Peter Blaha]

Study crystallography:   "conventional cell"  vs. "primitive cell" (see switch in Xcrysden)


Am 10.06.2013 06:44, schrieb Minghao Zhang:
> Dear professor:
>
> When I generate the structure file of TiC using w2web interface, I found that the Mult for both Ti and C are automatically set as 1, but according to the symmetry, in NaCl
> type of structure, there are two independent atoms, both of which should have four identical atoms, which means Mult should be four. I got confused should I edit the
> structure file to change the Mult?
>
> FYI, the TiO2 example is correct for the Mult automatically set through w2web generation, Ti is 2, O is 4.
>
> Best regards,
>
> --
> Minghao, Zhang, Graduate Student.
> Department of NanoEngineering
> University of California, San Diego
> SME Building, room 242C
> 9500 Gilman Drive
> La Jolla, CA 92093
> Cell: 858-956-9058
> e-mail: miz016 at eng.ucsd.edu <mailto:kjcarroll at ucsd.edu>
> Group website: http://ne.ucsd.edu/smeng/
>
>
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-- 
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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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