[Pw_forum] Questions on unit cell defination!

[Paolo Giannozzi]

On Thursday 02 June 2005 09:15, 张 洪彬 wrote:

> I am trying to do some calculation on a system with space group
> R-3m(No.166). In PWgui, when I specify the ibrav parameter, I set
> it to be ibrav=4 (Hexagonal and Trigonal P) and then specify atoms
> in a hexagonal unit cell and I got a right structure which can be 
> displayed in XCrysDen, but I still wonder am I right to do so?

if the structure is right, what is the problem ?

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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