Hello All, I was trying to calculate band structure for wurtzite-ZnO (zinc oxide) with 72 atoms supercell using PBE norm-conserving pseudopoteial. Both scf and nscf calculations were finished without any error. But while running bands.x I am getting following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine punch_band (31):
increase maxdeg
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I am using QE-5.4.0, first time I am getting this error, not sure what is
happening. I have attached input files, please have a look.
Thanks and Regards,
Manu
(Simon Fraser University, Canada)
zno.scf.in
Description: Binary data
zno.bands.in
Description: Binary data
bands.in
Description: Binary data
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