[QE-users] Problem in running QE7.3

[Paolo Giannozzi]

On 5/12/24 15:43, wangzongyi via users wrote:

> Then I cut down several steps, I submitted
> pw.x < al_scf.in > al_scf.out
> pw.x < al_nscf.in > al_nscf.out
> projwfc.x < al_projwfc.in > al_projwfc.out
> 
> followed by the python shell. What is different? The picture output by 
> the program become correct!

this is the correct path. Running a "bands" calculation before the 
projection step overwrites the data from a "nscf" (non-self-consistent) 
calculation.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216