Dear all,
I am trying to plot the spin-dependent Rashba effect. I read the tutorial related to Rashba effect about BiTeCl.
There, a non-spin-polarized calculation was made. I want to make a spin-polarized calculation, thus I set tags as follows:
<magnetism jspins="2" l_noco="T"/>
<soc l_soc="T" theta=".00000000" phi=".00000000" spav="F"/>
Then I got the error:
**************juDFT-Error*****************
Error message: Coretail option cannot be used!!!
Error occurred in subroutine: nocoInputCheck
Error from PE:0/12
*****************************************
The error seems to be induced by the non-collinear tag, but I think for the spin-dependent Rashba effect, we should non-collinear spin.
Still, I did a test by removing the non-collinear tag:
<magnetism jspins="2" l_noco="F"/>
<soc l_soc="T" theta=".00000000" phi=".00000000" spav="F"/>
There was no error, however, I didn't see any output after a long time, and my system is graphene, 2 C atoms.
Another way to get the spin-dependent Rashba effect could be Wannier90, but I am not sure whether the accuracy of FLAPW method (µeV) can be maintained after the MLWF.
So now I am writing to seek help. Can anyone share some ideas about getting the spin-dependent Rashba bands using Fleur ? Thank you in advance !
Regards,
Jiaqi, UCLouvain