[Wannier] SOC calculation using Wannier90

[Jonathan Yates]

On 14 Nov 2013, at 17:30, satrio <rio10002 at gmail.com>
 wrote:

> Dear All
>  
> I tried to do calculation for MoS2 using spin orbit coupling (SOC). So first i do DFT calculation using pw.x Quantum espresso. Then i run pw2wannier90.x. But it gave me error when i run pw2wannier90.x.  It seems it had a problem in pseudopotential that i used.
> In first trial, i use Ultrasoft and full relativistic pseudopotential. When i run pw2wannier90.x, i got the error like this
> from pw2wannier90 :      error  #      1
> NCLS calculation not implimented with USP
>  
> Then i change my pseudopotential
>  
> Second trial I used PAW and full relativistic pseudopotential. But it still gave me error when i run pw2wannier90.x. The error said
> from PAW_gcxc_v  :     error #          1
> Non collinear not implemented
>  
> So i really dont know how to fix this. Those are two kind of pseudopetential that are available in quantum espresso that are full relativistic. Is there any suggestion for me?

Computing the correct overlaps for USP/PAW and spinor wave functions has not been implemented in pw2wannier90. There is no fundamental reason, just that no one has coded it yet. You need to use norm-conserving potentials with spin-orbit coupling. QE's ld1 code is capable of generating such potentials.

 Yours
  Jonathan



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