Many thanks for your answer! Merlin
Le mer. 16 janv. 2019 à 16:06, Paolo Giannozzi <[email protected]> a écrit : > The postprocessing code "cppp.x" for CP does not work together with the > "new" data file format. You may recompile with -D__OLDXML if you need it. > > Paolo > > > On Wed, Jan 16, 2019 at 11:26 AM Merlin Meheut <[email protected]> > wrote: > >> Dear PWSCF users, >> >> I would like to report an apparent bug occuring when using the code >> cppp.x in version qe62. When using cppp.x to generate axsf trajectory >> files, with input cppp.inp (below) the code answers: >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 0 >> from cppp : error # 1 >> Cannot open file .//CaCl2-62wrl_51.save//data-file.xml >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> And indeed, the file data-file.xml is not generated in teh current >> version, replaced(?) by >> data-file-schema.xml. Bur renaming this last file does not solve this >> problem. So it seems that cp.x has evolved in its output, but that cppp was >> not adapted. Am I correct? Has this point been fixed in former versions? >> >> input file cppp.inp: >> &INPUTPP >> prefix='CaCl2-62wrl', >> fileout='CaCl2-62wrl', >> output='xsf', >> lforces=.false., >> ldynamics=.true., >> lpdb=.false., >> nframes=86, >> ndr=51, >> &END >> >> Thank you in advance for your help, >> >> Best regards, >> >> >> -- >> Merlin Méheut >> adresse labo: >> GET - OMP - Université Paul Sabatier >> 14 avenue Edouard Belin >> 31400 Toulouse >> FRANCE >> tel: (+33) 5 61 33 26 17 >> >> _______________________________________________ >> users mailing list >> [email protected] >> 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Merlin Méheut adresse labo: GET - OMP - Université Paul Sabatier 14 avenue Edouard Belin 31400 Toulouse FRANCE tel: (+33) 5 61 33 26 17
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
