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://pwscf.org/pipermail/pw_forum/attachments/20131115/ab8bd4ee/attachment.html
