- 追加された行はこの色です。
- 削除された行はこの色です。
*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.
A single point (SCF) calculation is performed by using the optimized structure (using the input file&ref(c28h20.scf.in);).
** 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.
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(c28h20.nscf.in);)
** Post-processing [#sc20ef23]
*** wannier90.x -pp [#kcfd01ae]
After the non-SCF calculation, *.win to be generated first and one uses the following commands.
- wannier90.x -pp
- pw2wannier90.x
- wannier90.x
Let us name &ref(c28h20.win); and then execute
wannier90.x -pp c28h20
*** pw2wannier90.x [#m81cc908]
Then execute pw2wannier90.x as other commands in the QE suite such as pw.x using the input file (e.g., &ref(c28h20.pw2wan);). Note the same number of cores should be used as the SCF/Non-SCF calculation if wf_collect=.false.
*** wannier90.x [#hcd45837]
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.
(Yet to be completed)
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