[Pw_forum] A method on defining a based-centered monoclinic cell

[Tone Kokalj]

On Mon, 2009-03-09 at 20:31 +0800, yinwei_li wrote:
> Sorry, everyone, MS is Materials Studio modeling.
>  
>  In fact, I found many users, as well as me, have problems on the input defining a based-centered monoclinic cell. For example, a c2m structure with 
> a=11.692, b=2.159, c=3.463, beta=103.7, 

Notice that above you have an angle beta != 90, whereas in
QE(quantum espresso) gamma != 90. Draw corresponding pictures of the two
settings of the unit cell and you will undestand what you have to
"swap".

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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