It depends upon the compiler and run-time environment, not upon the version of QE. Paolo
On Mon, Mar 9, 2020 at 4:35 PM Arles V. Gil Rebaza <[email protected]> wrote: > 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. > _______________________________________________ > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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