[QE-users] EXX+soc in QE 6.3 ?

[Ari P Seitsonen]

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.Seitsonen at 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/
>
>