[QE-users] roblem running pp.x

[Arles V. Gil Rebaza]

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 (<yanis.alba at gmail.com>)
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.
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-- 
Arles V.
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