Do examples work? On Wed, Sep 9, 2020 at 5:51 PM hamed asadi <hamedasad...@gmail.com> wrote:
> 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 -- 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