[QE-users] Error in bands.x

Melsa Rose Ducut melsa_rose_ducut at dlsu.edu.ph
Wed Sep 22 09:34:02 CEST 2021


I am using Quantum ESPRESSO 6.8 to calculate band structure. Here is my
input file.

&bands
 prefix = 'MoS2'
 outdir = './outdir'
 filband= 'mos2.bands.dat'

I still get the plottable output files but there is an error

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine smallgk (1):
      Not a group
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Is this a problem? How can I fix this? Thank you.

Regards,

Melsa Rose Ducut
De La Salle University

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