Dear Alba, what version of QE are you using? In some versions doesn't read spurious characters at the end of each line.
Best Arles V. Gil Rebaza Instituto de Física La Plata - CONICET La Plata - Argentina. El lun., 9 mar. 2020 a las 12:18, Alba Ramos (<[email protected]>) escribió: > Dear users, > I am learning Quantum espresso, then I am following > the tutorial: Advanced Materials and Molecular Modelling with Quantum > ESPRESSO. In Day-1, example1.benzene I am following the instructions: > > pw.x SCF calculation as to calculate Kohn-Sham states > pw.x < pw.benzene.scf.in > pw.benzene.scf.out > pp.x (post-processing) calculation of all valence and LUMO molecular > orbitals ( actually sign(psi®) * |psi®|^2 ) > pp.x < pp.benzene.psi2.in > pp.benzene.psi2.out > > but a pp.x has a error > > This is the output: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine postproc (5010): > reading inputpp namelist > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > and the file crash: > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from postproc : error # 5010 > reading inputpp namelist > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > The input pp is: > > &INPUTPP > prefix = 'benzene', > filplot = 'psi2.benzene', > > plot_num = 7, > kpoint = 1, > kband(1) = 1, > kband(2) = 16, > lsign = .true., > / > > > &PLOT > fileout = '.xsf', > iflag = 3, > nfile = 1, > output_format = 5, > weight(1) = 1.0, > / > > I really appreciate some help with that. I tried to find the mistake > on-line but I did not find it. > > -- > Alba Yanina Ramos > Universidad Nacional del Nordeste > Argentina. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Arles V.
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