[Wien] space group with more than one origin choice

[Peter Blaha]

> I'was trying to generate the structure for Mn2As (tetragonal P4/nmm structure)
> and this particular space group has more than one origin choices
> however, in the structure generation window, I could only choose what the
> space group was .
> and there's no option for me to choose what origin I select
> when I let the program to run, it automatically selects the other origin which
> gives me the wrong structure
> 
> do I have to edit the structure file manually? or is there any other way?


You must use the origin choice including inversion symmetry !
(Inversion helps to keep all matrix eements as "real" numbers (not complex)
and thus saves a facter of 2 in memory and 4 in compute time).

                                      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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