Unfortunately they did not work. I even deleted the title and prefix and checked the output address of tmp_dir and pw.x, the versions are the same.
On Fri, 11 Sep 2020, 00:13 Paolo Giannozzi, <[email protected]> wrote: > Do examples work? > > On Wed, Sep 9, 2020 at 5:51 PM hamed asadi <[email protected]> wrote: > >> Dear Paolo; >> Both versions are 6.5. >> >> Hamed >> >> On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, <[email protected]> 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 <[email protected]> >>> 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 [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 >>> >>> _______________________________________________ >>> 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 > > > > -- > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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