第一原理分子動力学プログラム STATE Senri Wiki

Anthracene †

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

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 (using the input file&ref(): File not found: "c28h20.scf.in" at page "QE_tutorial/Anthracene";).

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 utility/kmesh.pl. To generate, for instance, a 4 x 4 x 4 k-point set, execute

$ kmesh.pl 4 4 4

and use the generated k-points to create the input file for the non-SCF calculation (&ref(): File not found: "c28h20.nscf.in" at page "QE_tutorial/Anthracene";)

Post-processing †

wannier90.x -pp †

After the non-SCF calculation, *.win to be generated first and one uses the following commands. Let us name &ref(): File not found: "c28h20.win" at page "QE_tutorial/Anthracene"; and then execute

$ wannier90.x -pp c28h20

pw2wannier90.x †

Then execute pw2wannier90.x as other commands in the QE suite such as pw.x using the input file (e.g., &ref(): File not found: "c28h20.pw2wan" at page "QE_tutorial/Anthracene";). Note the same number of cores should be used as the SCF/Non-SCF calculation if wf_collect=.false.

wannier90.x †

Finally execute wannier90.x

$ wannier90.x c28h20

Note Wannier90 (<3) is not parallelized and it is not necessary to use mpirun nor the same number of cores for SCF and non-SCF calculations.