[QE-users] roblem running pp.x

[Paolo Giannozzi]

Please have a look at point 5.9 of the FAQ:

http://www.quantum-espresso.org/resources/faq/frequent-errors-during-execution#5.9
A hard-to-spot reason for failures in reading namelists is the lack of a
final character after the end of the namelist (but this cannot be your case)

Paolo

On Mon, Mar 9, 2020 at 4:18 PM Alba Ramos <yanis.alba at gmail.com> wrote:

> 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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-- 
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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