[QE-users] f-orbital order in projwfc.x

[Paolo Giannozzi]

On Mon, Sep 21, 2020 at 2:40 PM Soumyadeep <soumyadeep at rrcat.gov.in> wrote:

    In projwfc.x input description order of p,d orbitals are given
> (https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html)


 Also those for f (and for any l>3) are given:
>
> Order of m-components for each l in the output:
>
>     1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
>
> The corresponding forms as functions of x,y,z, can be easily obtained as
real combinations of usual spherical harmonics like those in this table:
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Spherical_harmonics

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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