[QE-users] Error in routine read_xml_file

[Paolo Giannozzi]

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 <hamedasadi70 at 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
> _______________________________________________
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-- 
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
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