Dear all
I am running a calculation example of Al which is given on QE's tutorian
website https://pranabdas.github.io/espresso/hands-on/pdos
I am trying to compute the projected density of states .
Firstly, I sbatched the calculation in the following squeue.
pw.x < al_vc_relax.in > al_vc_relax.out
pw.x < al_scf.in > al_scf.out
pw.x < al_nscf.in > al_nscf.out
dos.x < al_dos.in > al_dos.out
pw.x < al_bands.in > al_bands.out
bands.x < al_bands_pp.in > al_bands_pp.out
projwfc.x < al_projwfc.in > al_projwfc.out
and I finally use the python shell to draw the projected density of states.
However, the picture expressed is different from the picture given in the
example.
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 really puzzled me. I am wondering whether there is some calcalation steps
which can be never put into a single file(the same dictory) or they will
influence the correction of the each other? Could you please help me?
Thank you very much!
Zongyi Wang
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