[QE-users] Error in pp.x calculation

[ignacio lizana]

Dear Pietro Delugas:

Thanks for your answer. You had right with the central problem, i mean the
version of the software that i used to carry out both scf and pp.x
calculations (both versions are different).
Thank you very much again.

Regards

El lun., 8 jun. 2020 a las 3:28, Pietro Delugas (<pdelugas at sissa.it>)
escribió:

> Dear Felipe
>
> which version of pw.x did you use ?  I have tried the example  running
> all things with 6.5 version, and it worked.
>
> In any case could you send me the xml data file ? thanks
>
> kind regards - Pietro
> On 07/06/20 00:45, Felipe Toledo Carrasco wrote:
>
> Dear Quantum Espresso community:
>
> I followed the steps of the tutorial from Christoph Wolf:              (https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/). I did scf calculations and now I need to carry out the pp.x calculations. In this step, the outfile sends me the following error:
>
>      Program POST-PROC v.6.5 starts on  6Jun2020 at 18:23:49
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/quote
>
>      Serial version
>
>      Reading xml data from directory:
>
>      ./tmp/mgo.save/
>      Message from routine qes_read:scf_convType:
>      convergence_achieved: wrong number of occurrences
>      Message from routine qes_read:scf_convType:
>      error reading convergence_achieved
>      Message from routine qexsd_readschema :
>      error reading output_obj of xsd data file
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine read_xml_file (4):
>      fatal error reading xml file
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
> Please, I will be grateful if you help me with this,
> Regards,
>
>
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