Dear Marcos and Zhang, Thank you very much. 2011/6/23 Guangping Zhang <zgp...@126.com>
> ** > ** > Dear Marcos and Gao, > > I have learnt from a lecture for a SIESTA school, in which the > correspondance is the following: > > p: m=-1 -> y > m=0 -> z > m=1 -> x > d: m=-2 -> xy > m=-1 -> yz > m=0 -> z^2 > m=1 -> xz > m=2 -> x^2-y^2 > > I have put the .ppt in the attachment. > Best. > > Guangping > > 2011-06-23 > ------------------------------ > Guangping Zhang > ------------------------------ > 发件人: Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com> > 发送时间: 2011-06-23 17:42 > 主 题: Labels and magnetic quantum numbers (was Re: [SIESTA-L] The PDOS > analysis) > 收件人: siesta-l@uam.es > > > Hi Gao, > > It is not very trivial to deduce this, and I have struggled with it a bit. > But the correspondence between orbital quantum numbers and labels is: > > p: m=-1 -> x > m=0 -> z > m=1 -> y > > d: m=-2 -> x^2-y^2 > m=-1 -> yz > m=0 -> z^2 > m=1 -> xz > m=2 -> xy > > It's even good to have this in the list archives, for the future. > > Cheers, > > Marcos > > On Thu, Jun 23, 2011 at 11:13 AM, Fen Hong <gm030...@gmail.com> wrote: > >> Dear all, >> What does the value of m stand for in pdosxml/m_orbital_chooser.f90. >> I am not sure how does siesta separate these orbitals. >> What I understand is, For example >> For p orbital, m=-1, 0 , 1 are px, py, pz orbital. >> For d orbital, m=-2, -1, 0, 1, 2 are dxy, dyz, dzx, dz2, dx2-y2 or dxy, >> dxz, dz2, dyz, dx2-y2 or some other order? >> >> Does anyone know the correct answer? >> Thank you very much. >> Regards, >> GaoMin >> > > **
