[QE-users] Problem in running QE7.3

[wangzongyi at mail.ustc.edu.cn]

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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