The order of Wannier orbital indices in the output files.

[Linus.Xing 邢登辉]

Hi 
1. I am a new starter in CP2K and could you please tell me the differences 
between :
WANNIER_CENTERS
WANNIER_SPREADS
WANNIER_STATES
this three terms.

2. Cube_list 1  means you print one state as a cube and is this state a 
ground state ?  Nor, what does this "state" mean here ?

Best wishes


On Friday, December 20, 2013 at 10:24:24 PM UTC+8, JQ wrote:
>
> Dear CP2K users,
>
> I have a moderate sized system which I am interested to print out the 
> Wannier orbitals at a particular site. For example, the Wannier orbital 
> positioned between carbon and phosphorus atoms.
>
> First, I started with an energetic calculation and print out Wannier 
> centers. After getting the corresponding centers' indices, I can determine 
> the interested sites and I will restart the calculation with exactly the 
> same input files and parameters, except that asking CP2K to print out the 
> selected cube files for the selected sites. However, I notice the indices 
> of Wannier centers will not always be consistent as compared to the first 
> calculation and I can't always get the orbitals I am interested in.
>
> I guess one possibility could be due to the parallel calculation on a 
> computer cluster. The collection of wannier information may not be arranged 
> in the same order due to the parallel processing. Or could this be the case 
> related to the algorithm calculating the Wannier orbitals (which can't be 
> unique)?
>
> Please find the attached files for your information (system size = 91) and 
> the output for your reference. Input parameters like SCF and etc are for 
> testing purpose only. Thanks.
>
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