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
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
Dear All,
I have problem with determination of the right value of Fermi energy in my SO
calculation. Which value should I use to plot bandstructure, DOS and Fermi
surface? When Ef from case.scf should be equal the one from case.scf2 ? What i
we use mJB potential?
SCF: (100 000 k-points)
9 Mar 2017 11:56:22
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 All,
I have problem with determination of
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