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
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