[Wannier] Is the phase of Wannier functions for plotting random?

[Lorenzo Paulatto]

Dear Xiangru Kong,
Wannier functions can be chosen to be real, and this exactly what the 
Wanier90 code does.

kind regards

On 8/16/20 4:52 AM, Xiangru Kong wrote:
> Hi All,
> 
> I was trying to plot Wannier functions using Wannier90V1.2 + VASP.  
> There are two Ru atoms in the supercell.
> Using num_iter=0, dis_num_iter=1000 and a frozen window for plotting the 
> Wannier function in xsf format files.
> 
> The band structures fit good with DFT, however the plotting phase of dyz 
> orbitals on the two Ru atoms are the opposite (opposite colors 
> arrangement when plotted with VESTA)
> 
> So the question is that does wannier90 generates Wannier functions with 
> random phase? Does this affect the hopping terms in Wannier90_hr.dat?
> 
> 
> Xiangru Kong
> Postdoc at Oak Ridge National Laboratory
> 
> 
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-- 
Lorenzo Paulatto - Paris