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) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
