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

Tone Kokalj tone.kokalj at ijs.si
Mon Mar 9 14:53:30 CET 2009

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

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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