[Wien] How to change sgroup from origin choice 1 to choice 2?

hjlyw1983 hjlyw1983 hjlyw1983 at gmail.com
Fri Mar 10 12:24:50 CET 2006


When build the structure with Wien2k, we should select the space group, Now
I need the sgroup of 129_P4/nmm, but this sgroup has two origin choice, and
the defaut of the Wien2k is the choice 2, but I need choice, when I select
129_P/4nmm, the structure is wrong, I try select the sgroup of P, but when I
initialize, it appears:
" warning: the sgroup you choose is not consistent with the one we found,
and warning: you must move the origin choice 2"
 How will I do?
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