第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*Anthracene [#jf0cc19e]
This tutorial explains how to obtain the maximally locali...
** Relaxation [#bcb693f4]
First of all, optimize the atomic positions as well as th...
** SCF calculation [#bd0ff31d]
A single point (SCF) calculation is performed by using th...
** Non-SCF calculation [#i0244065]
To prepare for the calculation of the max. loc. Wannier f...
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 f...
** Post-processing [#sc20ef23]
*** wannier90.x -pp [#kcfd01ae]
After the non-SCF calculation, *.win to be generated firs...
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 s...
*** wannier90.x [#hcd45837]
Finally execute wannier90.x
wannier90.x c28h20
Note Wannier90 (<3) is not parallelized and it is not nec...
終了行:
*Anthracene [#jf0cc19e]
This tutorial explains how to obtain the maximally locali...
** Relaxation [#bcb693f4]
First of all, optimize the atomic positions as well as th...
** SCF calculation [#bd0ff31d]
A single point (SCF) calculation is performed by using th...
** Non-SCF calculation [#i0244065]
To prepare for the calculation of the max. loc. Wannier f...
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 f...
** Post-processing [#sc20ef23]
*** wannier90.x -pp [#kcfd01ae]
After the non-SCF calculation, *.win to be generated firs...
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 s...
*** wannier90.x [#hcd45837]
Finally execute wannier90.x
wannier90.x c28h20
Note Wannier90 (<3) is not parallelized and it is not nec...
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