It happens when the structure is close to some symmetry group but not close enough to have all symmetries detected. The only solution is to provide a structure that has the exact symmetry.
Paolo On Wed, Sep 22, 2021 at 9:34 AM Melsa Rose Ducut via users < [email protected]> wrote: > 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 > > > > DISCLAIMER AND CONFIDENTIALITY NOTICE > The information contained in this e-mail, including those in its > attachments, is confidential and intended only for the person(s) or > entity(ies) to which it is addressed. If you are not an intended recipient, > you must not read, copy, store, disclose, distribute this message, or act > in reliance upon the information contained in it. If you received this > e-mail in error, please contact the sender and delete the material from any > computer or system. Any views expressed in this message are those of the > individual sender and may not necessarily reflect the views of De La Salle > University. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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