[Pw_forum] sequential execution error with bands and dos

[Ning Shen]

Hi, I have the following in my pbs script submission after relax run
finishes in hope to run
scf -> nscf for bands(at special line) ->band -> nscf for dos -> dos ->
pdos.

mpirun -np $PBS_NCPUS
 /usr/local/packages/QuantumEspresso/espresso-5.0.1/bin/pw.x < ./
A_SCF.pwgui.pw.in | tee A_SCF.pwgui.pw.in.out

mpirun -np $PBS_NCPUS
 /usr/local/packages/QuantumEspresso/espresso-5.0.1/bin/pw.x < ./
A_band.pwgui.pw.in | tee A_band.pwgui.pw.in.out

mpirun -np $PBS_NCPUS
 /usr/local/packages/QuantumEspresso/espresso-5.0.1/bin/bands.x < ./
A_plotband.pwgui.pw.in | tee A_plotband.pwgui.pw.in.out

mpirun -np $PBS_NCPUS
 /usr/local/packages/QuantumEspresso/espresso-5.0.1/bin/pw.x < ./
A_NSCF.pwgui.pw.in | tee A_NSCF.pwgui.pw.in.out

mpirun -np $PBS_NCPUS
 /usr/local/packages/QuantumEspresso/espresso-5.0.1/bin/dos.x < ./
A_dos.pwgui.pw.in | tee A_dos.pwgui.pw.in.out

mpirun -np $PBS_NCPUS
 /usr/local/packages/QuantumEspresso/espresso-5.0.1/bin/dos.x < ./
A_pdos.pwgui.pw.in | tee A_pdos.pwgui.pw.in.out

the scf, nscf for bands and dos finishes correctly while the other three
fails.

for plotbands, I have following input,

&bands
prefix='A_ultra_k551',
outdir='./'
filband='A.band'
lsym=.true.,
plot_2d=.true.

but error message says:
*** namelist &inputpp no longer valid: please use &bands instead


My question is :

1, Is my above scheme of running concatenated job in espresso fine in
principle?  or what are the proper order to concatenate the jobs.

2. Under failure, can I just re-run those three failed jobs directly since
the successful one kept in directory

3. what might be the reasons for the errors above?

Thanks for your help
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