The order of Wannier orbital indices in the output files.

JQ gohjin... at gmail.com
Fri Dec 20 15:36:31 CET 2013


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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