[Pw_forum] Spin orbit coupling in MoS2/WS2 systems

Krishnamohan tkrishnamohan91 at gmail.com
Wed May 4 07:27:54 CEST 2016

Dear Kanak,

You can find Fully relativistic pseudopotentials in PSL. Please see the
folowing Link.


Please test them yourself before using.

On Wed, May 4, 2016 at 10:51 AM, Kanak Datta <kanakeee08 at gmail.com> wrote:

> Dear researchers
> For spin orbit coupling inclusion in bandstructure calculation, we need to
> use fully relativistic pseudopotentials as suggested here:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node10.html
> I wand to study the electronic properties of MoS2/WS2 bilayer system with
> spin orbit coupling. However, I could not find any fully relativistic
> pseudopotential in the library:
> http://www.quantum-espresso.org/pseudo-search-results/?el_id=74&unp_id&fun_id&colum_k&origin_id
> So, for DFT calculation of MoS2/WS2 bilayers with spin orbit correction,
> what should be done? I have already done the calculation w/o spin orbit
> coupling.
> Thanks in advance.
> Sincerely yours
> Kanak
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*Krishnamohan Thekkepat*
*Research Associate*
*Indo-Korea Science and Technology Center, Bangalore, India*

“We shall not cease from exploration, and the end of all our exploring will
be to arrive where we started and know the place for the first time.”- T.S
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