Dear Paolo; Both versions are 6.5. Hamed
On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, <p.gianno...@gmail.com> wrote: > Please verify that you are using the same versions of pw.x and gipaw.x to > produce and read the xml file. > > Paolo > > On Wed, Sep 9, 2020 at 1:13 PM hamed asadi <hamedasad...@gmail.com> wrote: > >> dear all, >> I am trying to run 'efg' calculation for quartz and working on VMware. >> After scf calculation with mpirun and 2 cores, efg calculation lunched with >> "mpirun -n 2 /home/hamed/qe-6.5/qe-gipaw/bin/gipaw.x -in <efg.in> >> efg.out and unfortunately faced with following error: >> >> --------------------------------------------------------------------------------------------- >> Program GIPAW v.6.5 starts on 4Sep2020 at 8: 3:54 >> >> 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 >> >> ***** This is GIPAW git revision >> e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb ***** >> ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 >> (2013) ***** >> ***** in publications or presentations arising from this work. >> ***** >> >> Parallelizing q-star over 1 images >> >> Reading xml data from directory: >> >> /home/hamed/Desktop/quartz/out/scf.savescf.save/ >> Message from routine qexsd_readschema : >> xml data file >> /home/hamed/Desktop/quartz/out/scf.savescf.save/data-file-schema.x >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine read_xml_file (1): >> fatal error reading xml file >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> ------------------------------------------------------- >> Primary job terminated normally, but 1 process returned >> a non-zero exit code.. Per user-direction, the job has been aborted. >> ------------------------------------------------------- >> -------------------------------------------------------------------------- >> mpirun detected that one or more processes exited with non-zero status, thus >> causing >> the job to be terminated. The first process to do so was: >> >> Process name: [[5058,1],0] >> Exit code: 1 >> -------------------------------------------------------------------------- >> >> The output directory cheeked and xml file is presented. here is the input >> file: >> >> &inputgipaw >> job = 'efg' >> prefix = 'scf' >> tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save' >> diagonalization = 'cg' >> verbosity = 'high' >> q_gipaw = 0.01 >> spline_ps = .true. >> use_nmr_macroscopic_shape = .true. >> Q_efg(1) = 1.000 >> Q_efg(2) = -2.558 >> / >> >> I will appreciate any helps in this subject. >> Truly yours, >> Hamed Asadi >> KN Toosi university of technology >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users