[QE-users] roblem running pp.x

[Tone Kokalj]

Your input looks just fine to me. The only issue I can think of is that
 either you have some non-standard character in the input, like the \r
instead of \n for the new line character or that you are using too old
version of QE. In the old days, the "kband" was a scalar variable and
then it becomes a 1D array at a given point (I don't remember at which
version).

Regards, Tone
-- 
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)

On Mon, 2020-03-09 at 12:14 -0300, Alba Ramos 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.
> 
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