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6:09 AM
4
Q: I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?

NTSI'm trying to calculate dipole moments from Wannier centers for the first time and there are basics I don't understand and can't figure out from online resources. The software I'm using has a simple "output Wannier centers" option. So I now have output, which is a file with Wannier centers and a...

 
 
12 hours later…
5:39 PM
@ImportantMatters Very surprising that this exited the HNQ last night, with less than 48 hours on the clock. (13*3/5 + 17 + 7 +3)/(1+47)^1.4 = 0.154
 

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