I'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 atomic positions. My system contains many water molecules but here's a simple example for a system that has only one H2O. The "X" are Wannier centers:
X 6.50000026 6.18706578 6.50000000 X 6.50000000 6.71337672 6.50000002 X 6.50000008 6.95339960 6.49999998 X 6.49999971 6.54636884 6.50000000 H 6.50000000 7.09480000 7.26880000 H 6.50000000 7.09480000 5.73120000 O 6.50000000 6.50000000 6.50000000
- Why are there four X for one H2O? I vaguely assumed that there would be one X, corresponding to one H2O. Do the four X correspond somehow to different molecular configuration possibilities? I have tried to look this up but probably don't even know the right search terms.
I included "Wannier90" as a tag because it seems relevant and generates output formatted like my example but I am not using Wannier90.