[QE-users] bands namelist error

Fabrizio Cossu fabrizio.cossu at apctp.org
Fri May 3 08:02:42 CEST 2019


   Dear QE Users,
I'm calculating the band structure of NbP, and I successfully run up to the
'nscf'. However, with bands.x I get the following error message (see also
attachment):

*******************************************************************
[...]
     MPI processes distributed on     3 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      84

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine bands (64):
     reading bands namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[...]
*******************************************************************
I searched in the past discussions, but I have none of the errors pointed
out therein.
What's the cause of the present error?

Here are the commands I used to call the executables and relative input
files:
*******************************************
module load QuantumESPRESSO/6.4-nsc1-intel-2018b-eb

 mpprun -n 84 pw.x -nk 4 -inp scf.in > scf.out 2>&1
 mpprun -n 84 pw.x -nk 4 -inp nscf.in > nscf.out 2>&1
 mpprun -n 84 pw.x -nk 4 -inp em-prop.in > em-prop.out 2>&1
 mpprun -n 84 bands.x -nk 1 -inp bands.in > bands.out 2>&1
*******************************************


   Thank you in advance for any help.

   Kind regards,
   Fabrizio

-- 

*Fabrizio Cossupostdoctoral fellow at APCTP (Asia Pacific Center for
Theoretical Physics)*,
Hogil Kim Memorial Building #501
POSTECH, 67 Cheongam-Ro, Nam-Gu,
Pohang-si, Gyeongsangbuk-do,
790-784 (37673), Republic of Korea

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