[Wannier] pw2wannier90.x: something wrong

[Giovanni Pizzi]

Dear Zeina,

If you look on google or on the archives of this mailing list, you will see that this question has been asked multiple times. A couple of examples:

http://mailman.qe-forge.org/pipermail/wannier/2010-March/000316.html
http://mailman.qe-forge.org/pipermail/wannier/2013-May.txt

The answer is that the cell that you are entering in the DFT calculation and the cell that you are entering in the .win file are different; they should instead be identical (one of the elements is 1.798435722546081E-002 in one case, 1.0000 in the other).

Please fix the definition of the cell in the .win file.

Best,
Giovanni




-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 29 Jan 2015, at 19:15, Zeina Al-Dolami wrote:

>  Dear owners and developers,
> I sent the below question about 9 days ago, but I have not heard any response. Would you please help me with it? I feel that I am lost and can not figure it out. Thanks in advance for any help or feedback
> 
> Zeina 
> 
> 
> 
>  Dear Wannier90's owners and developers,
> I am running pw2wannier90.x to generate seedname.amn, seedname.mmn, and seedname.unk. However, I get the below error message. I am not sure about the reasons. Would you please help me with this problem? Any feedback is greatly appreciated as I am new to this field. Thanks in advance 
> 
> Zeina  
> 
>   -----------------
>   *** Reading nnkp 
>   -----------------
>  
>   Checking info from wannier.nnkp file
>  
>   Something wrong! 
>   rlatt(i,j) =  1.798435722546081E-002  at(i,j)=   1.00000000000000    
> 
> 
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