[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,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200606/b2bd4954/attachment.html>
More information about the users
mailing list