[QE-users] One_atom_occupations with norm-conserving pseudopotentials and complex spherical harmonics

Kayahan Saritas saritaskayahan at gmail.com
Wed Apr 18 15:42:02 CEST 2018

Dear users,

I am trying to use one_atom_occupations with norm conserving (NC)
pseudopotentials (PP). However, I found out that in setup.f90

IF (one_atom_occupations) THEN
DO ik=1,nkstot
DO ibnd=natomwfc+1, nbnd
IF (f_inp(ibnd,ik)> 0.0_DP) CALL errore('setup', &
'no atomic wavefunction for some band',1)

natomwfc variable is taken from uspp_modules, so does that also mean that
it is only implemented for US pseudopotentials only? Previously it was
mentioned in the forum that this tag should not be used with PAW

Second question I have is related to the OCCUPATIONS card. As far as I
know, in the collinear case the occupations refer to the occupations on the
atomic orbitals which are based on real spherical harmonics. This is sort
of a naive question, but is there a way to define occupations using the
complex spherical harmonics so that one can compare to the atomic spectra
data in NIST? (https://physics.nist.gov/PhysRefData/ASD/levels_form.html)

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