[QE-users] error in running bands.x

Haider Abbas haiderabbasphy at gmail.com
Thu Jul 4 10:39:10 CEST 2019


Dear all,
Running bands.x with the input file
&bands
   prefix='pwscf',
   outdir='./tmp',
   filband='sheet.bands',
/

gives me an output

Program BANDS v.6.0 (svn rev. 13079) starts on  4Jul2019 at 10:44:41

     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);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    20 processors
     R & G space division:  proc/nbgrp/npool/nimage =      20

     Reading data from directory:
     ./tmp/pwscf.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1205     482    128               289901    73334   10028
     Max        1206     483    129               289908    73340   10033
     Sum       24105    9641   2565              5798085  1466745  200605


     negative rho (up, down):  9.967E-02 0.000E+00
     Message from routine punch_plottable_bands:
     two consecutive same k, exiting
     Bands written to file sheet.bands

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 12154 RUNNING AT master
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================


However despite the above error, I got data in sheet.bands, which when I
process with the "plotband.x", it gives me band data plottable with xmgrace.
I just want to know that whether I am on the right path or not?
I sought you help
thanking in advance

Haider Abbas
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