[QE-users] roblem running pp.x

[Paolo Giannozzi]

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 <arvifis at gmail.com>
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 (<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.
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> 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 users at lists.quantum-espresso.org
> 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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