[QE-users] Which atomic basis for PDOS calculations

[Paolo Giannozzi]

On 06/03/2023 19:47, Joshua J. Kas wrote:

> My question is: How does QE decide what atomic states to project onto, 

it uses what is available from pseudopotential files

> and is there any way for me to augment, e.g., add the 4p states to this 
> projection?

The only way is to generate 4p (pseudo-)states and add them to the 
pseudopotential files

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