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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