[QE-users] Error in routine read_xml_file

[Paolo Giannozzi]

Do examples work?

On Wed, Sep 9, 2020 at 5:51 PM hamed asadi <hamedasadi70 at gmail.com> wrote:

> 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
>
> _______________________________________________
> 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
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