On Mon, Sep 21, 2020 at 2:40 PM Soumyadeep <soumyad...@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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