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  • 1 (2019-12-05 (木) 23:39:32)
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Anthracene †

This tutorial explains how to obtain the maximally localized Wannier function of an anthracene crystal.

Relaxation †

First of all, optimize the atomic positions as well as the cell parameters.

SCF calculation †

A single point (SCF) calculation is performed by using the optimized structure.

Non-SCF calculation †

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 †

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)