[QE-users] Error in pp.x calculation

Felipe Toledo Carrasco ftoledocarrasco at gmail.com
Sun Jun 7 00:45:51 CEST 2020


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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