[Wien] wien2wannier

[Elias Assmann]

Dear Subhasis,

Sorry for the delayed reply.

On 06/20/2016 11:51 AM, Subhasis Samanta wrote:
>             I want to plot the wannier f orbitals for Yb doped inverse
> spinel ferrite. I have performed the spin polarized calculation. Can you
> please give some suggestions how to choose the origin of in this system?
> The case.woutup file is written below.
> 
>  Final State
>   WF centre and spread    1  (  1.043108,  1.049474,  1.086064 )    
>   WF centre and spread    2  ( -0.999792, -1.018269, -1.070017 )    
>   WF centre and spread    3  (  0.995676,  1.038278,  1.047774 )    
>   WF centre and spread    4  ( -0.000072, -0.000032,  4.170776 )    
>   WF centre and spread    5  ( -1.038806,  3.101160,  3.106850 )    
>   WF centre and spread    6  ( -2.085413, -0.000043,  2.085452 )    
>   WF centre and spread    7  (  0.000261,  0.000014,  4.170773 )    

Without knowing the lattice parameter, I cannot tell what these numbers
mean in fractional coordinates.  But anyway, notice that the centers
have both positive coordinates (which would be in the home unit cell)
and negative coordinates.

To choose one window to plot them all, make sure that all the centers
are contained in the window, plus some room around them to cover all the
relevant features of the WFs.  Of course, you are also free to use
different windows for the different functions.  This may be a good idea
if you have a large unit cell.

If you go on to transform your .psi{nk,arg} files to .xsf files, the
results may also depend on whether you have used the Wannier90 options
‘write_xyz’ and ‘translate_home_cell’.

Hope this helps,

	Elias


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