> 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".
I have tested in this case. with the right-hand screw rule, the lattice could be changed to: a=3.463, b=11.692, c=2.159, gamma=103.7, the atomic positions in the unit cell was changed too. however, during the transformation to the primitive cell in the Materials Studio, it will give a same atomic positions and lattice parameters (of the primitive cell) with the old one. therefore, I still could not get a correct structure in this way. Maybe this is because of the Materials Studio, which is not a best tool to generate the input information for PWSCF. So I want to know what tools you use to generate the input information such as atomic positions? 2009-03-10 *************************************** Yinwei Li ????? PHD State Key Lab of Superhard Materials, Jilin University 2699 Qianjin Str. 130012, Changchun P. R. China ******************************************** ???? Tone Kokalj ????? 2009-03-09 21:53:32 ???? PWSCF Forum ??? ??? Re: [Pw_forum] A method on defining a based-centered monoclinic cell 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum __________ Information from ESET Smart Security, version of virus signature database 3922 (20090309) __________ The message was checked by ESET Smart Security. http://www.eset.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090310/feaf4ce1/attachment-0001.htm
