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