[Pw_forum] A method on defining a based-centered monoclinic cell
giannozz at democritos.it
Mon Mar 9 11:46:19 CET 2009
On Mar 7, 2009, at 4:14 , yinwei_li wrote:
> In fact, we could change the setting (ibrav=13) in the flib/
> latgen.f90 from
> [...] to [...] which corresponding with the defining form in the MS.
MS = manuscript? Master of Science? Multiple Sclerosis?
> I have tested it and found this way of defining could give us a
> right structure.
do you have any evidence that the current code produces an incorrect
structure, or that the documentation is incorrect? case ibrav=13 has
corrected more than once and as far as I know it is both correct and
consistent with what the documentation says.
Paolo Giannozzi, Democritos and University of Udine, Italy
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