Dear Peter Blaha: Thanks a lot for your kind reply. I have got the ideal from your example you give!
Best regards! Y.J Xu > -----原始邮件----- > 发件人: "Peter Blaha" <pbl...@theochem.tuwien.ac.at> > 发送时间: 2016年4月26日 星期二 > 收件人: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > 抄送: > 主题: Re: [Wien] local coordinate direction > > This is most easily clarified when looking into case.scf. > > Below is an example, similar to yours: > > As you can read, the requirement for PG 2/m is to have a 2||z, but in > the crystal this 2-axis is || to x. Thus the local coordinate system > must be such, that the local z-axis points into the crystal x-direction > (your d-z2 orbital points into "x"). > > ATOM: 2 > Cu operation # 1 1 > Cu operation # 2 -1 > Cu operation # 3 2 || x > Cu operation # 8 m n x > pointgroup is 2/m (neg. iatnr!!) > axes should be: 2 || z, m n z > z-rotation vector: 1.0000 0.0000 0.0000 > y-rotation vector: 0.0000 1.0000 0.0000 0 > WARNING: LOCAL ROTATION MATRIX CHANGED > LOCAL ROT MATRIX: NEW OLD > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 > > > Am 26.04.2016 um 04:20 schrieb 徐远骥: > > Dear everyone: > > I am doing the band structure with band character plotting. I > > want plot the Mn atom's dz2 character. As we know, in wien2k the atom's > > orbital are define in its local coordinate system. > > In the .struct file, the crystal is Orthorhombic with lattice > > vector a,b,c and the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0). > > My question is the Mn dz2 orbital point to what direction(lattice > > vector a or b?) in wien2k program? > > Best wishes! > > Y.J Xu > > > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html