[Pw_forum] Problem when generating Wannier functions using mixed non-relativistic and full relativistic PP

[Xiaolong Zhang]

Dear developers and users,

I come across this problem when I try to study SiC system, where  full
relativistic PP of Si and non-relativistic PP of C are used. I can obtain
perfect MLWFs in spinless case using 4 projections(sp3 orbitals of Si). But
when the PP of SiI is substituted with a full relativistic one, the
wannier90 code keeps complaining insufficient projections(the 4 sp3
projecitons now correspond an 8 projections in SOC calculation).

It seems Q.E. (I use 4.0.3 ) treats this mixed PP job as an spinless one as
the weight of irr.kpoint in scf calculation doesn't halve as I expected.
 If this is true, how can I proceed to generate correct MLWFs with
mixed  non-relativistic and full relativistic PP, any suggestions would be
highly appreciated.

Thank you in advance!

Xiaolong

-- 
Xiao-Long Zhang

Ph.D student,
Institute of Physics,
Chinese Academy of Sciences
8 Nansanjie, Zhongguancun
Beijing 100190, China
Email:  xlzhang at iphy.ac.cn OR zgxolg at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131115/ab8bd4ee/attachment.html>