[Pw_forum] WSe2 monolayer related problems

Anindya Bose anindya at iiita.ac.in
Wed Aug 2 06:26:25 CEST 2017

Dear Sir,
I am trying to simulate a structure of monolayer WSe2 with 3 atom per unit
cell using spin orbit coupling.I have enabled noncolin,lspinorb, noinv
parameters in quantum espresso.I have used ecutwfc=120ry and I have also
made all possible corrections like vanderwall=grimme dft D2, vacuum of
16angstrom.But finally I am getting an indirect band structure with soc.I
am unable to resolve this issue after using norm conserving pseudo with
exchange correlation as GGA.Sir,can you please guide me to resolve my
error.How can I get the direct band gap and what parameter I need to add or
alter here.
I will be waiting for your replay.Please suggest.

Thanks and regards,
Anindya Bose
Research Fellow,
Indian Institute of Information Technology,
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