[Wien] initial projections for wien2wannier with spin orbital coupling

Elias Assmann elias.assmann at gmail.com
Sun Dec 21 20:11:50 CET 2014


On 12/21/2014 06:48 PM, Zhu, Jianxin wrote:
> For the spin-orbit coupling case, w2w should run after lapwso. Is it
> possible that the eigenvectors generated by lapwso are complex, even if
> the eigenvectors generated by lapw1 are real (which is the case when
> inversion symmetry is present)?

In fact, you are right.  From the option handling in ‘x_lapw’:

   case -so:
     set so = 'so'
     set sodum = 'dum'
     set cmplx = c
     shift; breaksw

So ‘-so’ implies ‘-c’.


	Elias




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