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 but error message says: *** namelist &inputpp no longer valid: please use &bands instead My question is : 1, Is my above scheme of running concatenated job in espresso fine in principle?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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131112/945bb58b/attachment.html
