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  • 1 (2019-12-05 (木) 23:39:32)
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*Anthracene [#jf0cc19e]
This tutorial explains how to obtain the maximally localized Wannier function of an anthracene crystal.

** Relaxation [#bcb693f4]
First of all, optimize the atomic positions as well as the cell parameters.

** SCF calculation [#bd0ff31d]
A single point (SCF) calculation is performed by using the optimized structure.

** Non-SCF calculation [#i0244065]
To prepare for the calculation of the max. loc. Wannier function, non-SCF calculation using a k-point set generated by using util/kmesh.pl.

** Post-processing [#sc20ef23]
After the non-SCF calculation, *.win to be generated first and one uses the following commands.
- wannier90.x -pp
- pw2wannier90.x
- wannier90.x

(Yet to be completed)