[Wannier] check Maximum Im/Re Ratio and plot the WFs (from Wien2k to Wannier90)

[Jonathan Yates]

On Tue, 10 Jun 2008, fatemeh.mirjani wrote:

> By asking question in mailing-list, I found that I need eig,Mmn,Amn 
> files for importing the data from Wien2k to Wannier90. From PWSCF to 
> Wannier90, for checking the Im/Re ration in seedname.wout and plotting 
> the WFs I should put "write_unk=.true." in seedname.pw2wan . If I want 
> to check Maximum Im/Re Ratio and plot the WFs (from Wien2k to Wannier90) 
> what should I do? In this case I don't have any seedname.pw2wan file. Do 
> you have any suggestion about this?

Fatemeh,

  Let me trace the steps:

1- You compute the eig, Mmn and Amn files using your favourite electronic 
structure code

2- You use wannier90 to obtain the MLWF. You'll get information on their 
spread and centres; you can use them as a tight-binding basis eg to 
compute fermi-surfaces or transport properties.
  To be more precise, we have obtained the MLWF in the basis of Bloch 
states from the original electronic structure code. This is good because 
we have thrown away the basis (eg planewaves or LAPW) and are working with 
small matrices (ie it's the minimal basis)

3- If you want to plot the MLWF (or discover if they are real) you must 
represent the MLWF in real space. For this you require the cell periodic 
parts of the original Bloch states on a grid. A relatively coarse regular 
grid is simplest. These are the files UNK* as detailed in the W90 user 
guide.


  Yours
   Jonathan

-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461