Thank you for the response, but I was asking for clarification on the documentation. In other words, I read the documentation and I think I'm interpreting it correctly but I'm looking for confirmation.
Thanks, Miles ________________________________ From: Paolo Giannozzi <paolo.gianno...@uniud.it> Sent: Thursday, November 17, 2022 1:17 PM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; Johnson, Miles R. <mjohn...@caltech.edu> Subject: Re: [QE-users] Interpretting projwfc.x output The ordering of spherical harmonics is given in the code documentation, notably here: https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100 Paolo On 17/11/2022 21:23, Johnson, Miles R. wrote: > Hi all, > > I'm trying to interpret the m labels in the output files. > > For collinear, spin-unpolarized, the projected dos is written PDOS_m. I > would like to confirm that the m here labels real spherical harmonics > https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics > > <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Real_spherical_harmonics&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=S4nfO65rh7uURPyLUtSviHWJOoIQQifPmWvPdQYPz%2Bk%3D&reserved=0> > > In other words, the ordering is linear combinations of the complex > spherical harmonics > https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics > > <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Complex_Spherical_harmonics&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=s50tNxbQTPhKzpmzuhRfL21dey5c1gxxyUFvm%2B4PM3c%3D&reserved=0> > such that the ordering of the phi dependence is 1,cos(phi), > sin(phi),cos(2phi),sin(2phi)... > > This interpretation remains true including spin-orbit coupling, except > that m refers to m_j and the wavefunctions are eigenstates of > J_z=L_z+S_z and J^2 as per standard addition of angular momentum. > > It's taken a little while for me to settle on this interpretation so > just trying to confirm that I'm correct. Please let me know! > > Thanks, > Miles Johnson > Applied Physics Phd Candidate > California Institute of Technology > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
