case.klist_band is suitable ONLY for band structure plotting. Yes, tetra (DOS) will use :FER in case.scf2. For Fermi surface, I understand from the UG that the Fermi energy used is the one specified for spaghetti (i.e., case.scf).
On Wednesday 2017-03-29 17:03, Arena Konta wrote:
Date: Wed, 29 Mar 2017 17:03:04 From: Arena Konta <wien2ku...@yandex.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Fermi energy & SO calculation Dear prof. Tran, I appreciate your prompt response. I understand that the k-mesh for the band structure plot is not suitable for calculations of DOS. Please, if I understand correctly: If I increase the number of K-points, then for DOS we use Efermi from case.scf2? The same for Fermi surface calculation? And for Band Structure we always use :FER *scf -last value (from saved data)? Thank you Arena _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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