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