Dear Malte,
Hmm, there seems to be the space inversion symmetry present in your
system, thus no splitting...?
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Wed, 15 Aug 2018, Malte Sachs wrote:
Dear all,
I've tried to perform a calculation of PbF2 with QE-6.3 using the hybrid
functional PBE0 together with spin-orbit coupling and the sg15-ONCP NCPPs.
The calculation starts and ends without errors. However, inspecting the
eigenvalues I cannot see any influence of the spin-orbit coupling. E.g. for
the Gamma-Point:
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661
-8.9347 -8.9347 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010
1.0062 1.0062 1.0062 1.0062 1.0504 1.0504 1.4205 1.4205
1.5548 1.5548 1.5548 1.5548
At least for the lowest Pb d-semi core states I would expect to see an
effect. Is exx+soc implemented in version 6.3?
Best regards,
Malte
--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/
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