[QE-users] Error in routine read_xml_file

[hamed asadi]

Dear Paolo;
Both versions are 6.5.

Hamed

On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, <p.giannozzi at 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 <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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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