Hi, have you tested k point convergence, i.e. varying k points and seeing if total energy varies significantly?
Further, nscf calculation calls for denser k point mesh than scf calculation. Regards Yang Liu -------------- Yang Liu >Send users mailing list submissions to > [email protected] > >To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users >or, via email, send a message with subject or body 'help' to > [email protected] > >You can reach the person managing the list at > [email protected] > >When replying, please edit your Subject line so it is more specific >than "Re: Contents of users digest..." > > >Today's Topics: > > 1. big difference between scf fermi energy and nscf fermi energy > (Bhargab Kakati) > > >---------------------------------------------------------------------- > >Message: 1 >Date: Wed, 24 Jul 2024 15:16:46 +0530 >From: Bhargab Kakati <[email protected]> >To: [email protected] >Subject: [QE-users] big difference between scf fermi energy and nscf > fermi energy >Message-ID: <[email protected]> >Content-Type: text/plain; charset="us-ascii"; Format="flowed" > >Dear QE users, > >I am trying to find out the bandstructure of a semiconductor and noticed >that there is a big difference between the Ferrmi energy computed from >scf and nscf. If I consider the fermi energy from scf then the >semiconductor becomes p-type and if I consider nscf fermi energy it will >become ntype. > >"the Fermi energy is 11.8928 ev > (compare with: 10.9046 eV, computed in scf)" > >I have attached the input and output files for refernce. Any help >understanding this would be much appreciated. > >Regards, > >Bhargab Kakati >-------------- next part -------------- >A non-text attachment was scrubbed... >Name: input-output.zip >Type: application/zip >Size: 37263 bytes >Desc: not available >URL: ><http://lists.quantum-espresso.org/pipermail/users/attachments/20240724/5e644aa4/attachment-0001.zip> > >------------------------------ > >Subject: Digest Footer > >_______________________________________________ > >The Quantum ESPRESSO community stands by the Ukrainian >people and expresses its concerns about the devastating >effects that the Russian military offensive has on their >country and on the free and peaceful scientific, cultural, >and economic cooperation amongst peoples. >_______________________________________________ >Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >users mailing list [email protected] >https://lists.quantum-espresso.org/mailman/listinfo/users > >------------------------------ > >End of users Digest, Vol 204, Issue 20 >************************************** _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
