[QE-users] big difference between scf fermi energy and nscf fermi energy

[Yang Liu]

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



>	users at lists.quantum-espresso.org



>



>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



>	users-request at lists.quantum-espresso.org



>



>You can reach the person managing the list at



>	users-owner at lists.quantum-espresso.org



>



>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 <bhrgabkakati at iasst.res.in>



>To: users at lists.quantum-espresso.org



>Subject: [QE-users] big difference between scf fermi energy and nscf



>	fermi	energy



>Message-ID: <777dfde5be99089e94e6d965dc92a654 at iasst.res.in>



>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 users at lists.quantum-espresso.org



>https://lists.quantum-espresso.org/mailman/listinfo/users



>



>------------------------------



>



>End of users Digest, Vol 204, Issue 20



>**************************************