Just to use a proper terminology:
HOMO/LUMO refer to "Molecular orbitals", i.e. to molecules.
Ins solids theHOMO/LUMO is called Valence/Conduction band maximum (VBM/CBM).
You find it either from :BAN or you plot the band structure and identify
VBM/CBM there.
Am 31.01.2020 um 15:55 schrieb Tr
The band ranges are given in case.scf (search for :BAN). The third column is
the occupancy.
From: Wien on behalf of Wahid Kamal
Sent: Friday, January 31, 2020 3:05 PM
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] HUMO LUMO
Dear wien2k users;
how to fin
Dear wien2k users;
how to find HUMO LUMO using WIEN2k?
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Dear WIEN2k users,
Please save the date:
27th W I E N 2 k - W O R K S H O P + " B L A H A - S y m p o s i u m "
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I can see that the (very small !!) difference comes solely from the
macroscopic susceptibility (NMRXIM).
We know that this term is not very stable in the calculations.
If you really need this precision, you have to increase anyway all
computational parameters to "infinity" (RKmax and k-mesh an
Dear Prof. Peter Blaha,
Yes, I am calculating the Li+/Na+ NMR shifts in cathode of battery materials
(usually transition metal oxide).
Of course, most of Li+/Na+ NMR shifts is dominated by Fermi-contact shifts,
which is related to :HFFxxx in the scf file.
In some cases, the Fermi-contact shif
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