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Update document for cutoff_pair option

This commit is contained in:
Atsushi Togo 2017-04-03 17:15:05 +09:00
parent 2a8334d38a
commit 9fb4cceb4f
1 changed files with 12 additions and 12 deletions
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doc/cutoff-pair.rst
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@ -259,23 +259,23 @@ generating contracted fc3 for each special ``disp_fc3.yaml``.
300.0 123.559 123.559 123.559 -0.000 -0.000 0.000
300.0 118.586 118.586 118.586 -0.000 -0.000 0.000
300.0 118.778 118.778 118.778 -0.000 -0.000 0.000
300.0 118.728 118.728 118.728 -0.000 -0.000 0.000
300.0 118.642 118.642 118.642 -0.000 -0.000 0.000
300.0 117.023 117.023 117.023 -0.000 -0.000 0.000
300.0 117.448 117.448 117.448 -0.000 -0.000 0.000
300.0 117.128 117.128 117.128 -0.000 -0.000 0.000
300.0 117.084 117.084 117.084 -0.000 -0.000 0.000
300.0 118.839 118.839 118.839 -0.000 -0.000 0.000
300.0 119.433 119.433 119.433 -0.000 -0.000 0.000
300.0 119.453 119.453 119.453 -0.000 -0.000 0.000
300.0 119.466 119.466 119.466 -0.000 -0.000 0.000
300.0 119.447 119.447 119.447 -0.000 -0.000 0.000
300.0 119.445 119.445 119.445 -0.000 -0.000 0.000
% for i in {2..10};do phono3py --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell --mesh="11 11 11" --sym_fc3r --sym_fc2 --tsym --br -i $i -o sym-$i|tee std.sym-$i.out;done
% for i in {2..10};do egrep '^\s+300' std.sym-$i.out;done
300.0 124.626 124.626 124.626 -0.000 0.000 0.000
300.0 119.721 119.721 119.721 -0.000 0.000 0.000
300.0 118.806 118.806 118.806 -0.000 0.000 0.000
300.0 118.811 118.811 118.811 -0.000 0.000 0.000
300.0 121.229 121.229 121.229 -0.000 0.000 0.000
300.0 120.877 120.877 120.877 -0.000 0.000 0.000
300.0 120.904 120.904 120.904 -0.000 0.000 0.000
300.0 121.226 121.226 121.226 -0.000 0.000 0.000
300.0 121.237 121.237 121.237 -0.000 0.000 0.000
300.0 118.741 118.741 118.741 -0.000 0.000 0.000
300.0 119.446 119.446 119.446 -0.000 0.000 0.000
300.0 119.339 119.339 119.339 -0.000 0.000 0.000
300.0 119.323 119.323 119.323 -0.000 0.000 0.000
300.0 119.313 119.313 119.313 -0.000 0.000 0.000
300.0 119.311 119.311 119.311 -0.000 0.000 0.000
AlN-LDA
~~~~~~~