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 (<[email protected]>) 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, > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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