[QE-users] Error in Calculating Projected DOS using SCAN

[Paolo Giannozzi]

On 01/01/2025 02:09, AKHTAR, SAFF E AWAL (PGR) via users wrote:

> I am trying to calculate the Projected wavefunction DOS for a 2D system 
> using SCAN functional but every time I am getting an error message as,
> 
>       Error in routine projwave (1):
>       Cannot project on zero atomic wavefunctions!

there is a set of ONCV pseudopotential files that contain atomic 
(pseudo-)wavefunctions and a set that does not. You have to use the former.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216