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
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