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Update document for cutoff_pair option

This commit is contained in:
Atsushi Togo 2017-04-03 18:25:43 +09:00
parent 9fb4cceb4f
commit b074b66d29
1 changed files with 33 additions and 0 deletions
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33
doc/cutoff-pair.rst
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@ -254,6 +254,16 @@ generating contracted fc3 for each special ``disp_fc3.yaml``.
disp_fc3.10.yaml disp_fc3.4.yaml disp_fc3.7.yaml
disp_fc3.2.yaml disp_fc3.5.yaml disp_fc3.8.yaml
disp_fc3.3.yaml disp_fc3.6.yaml disp_fc3.9.yaml
% for i in {2..10};do grep num_displacements_created disp_fc3.$i.yaml;done
num_displacements_created: 11
num_displacements_created: 31
num_displacements_created: 51
num_displacements_created: 56
num_displacements_created: 76
num_displacements_created: 96
num_displacements_created: 104
num_displacements_created: 109
num_displacements_created: 111
% for i in {2..10};do phono3py --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c POSCAR-unitcell --mesh="11 11 11" --br --io=$i|tee std.$i.out;done
% for i in {2..10};do egrep '^\s+300' std.$i.out;done
300.0 123.559 123.559 123.559 -0.000 -0.000 0.000
@ -306,6 +316,28 @@ AlN-LDA
6.469591
7.335901
% for i in {2..22};do d=`egrep '^\s+distance' disp_fc3.yaml|awk '{print $2}'|sort|uniq|sed "${i}q;d"`; d=$((d+0.0001)); phono3py --cutoff_pair=$d -o $i -d --dim="3 3 2" -c POSCAR-unitcell ;done
% for i in {2..22};do grep num_displacements_created disp_fc3.$i.yaml;done
num_displacements_created: 78
num_displacements_created: 98
num_displacements_created: 202
num_displacements_created: 222
num_displacements_created: 318
num_displacements_created: 370
num_displacements_created: 466
num_displacements_created: 570
num_displacements_created: 666
num_displacements_created: 718
num_displacements_created: 718
num_displacements_created: 770
num_displacements_created: 790
num_displacements_created: 894
num_displacements_created: 934
num_displacements_created: 986
num_displacements_created: 1026
num_displacements_created: 1122
num_displacements_created: 1162
num_displacements_created: 1214
num_displacements_created: 1254
% for i in {2..22};do phono3py --dim="3 3 2" -c POSCAR-unitcell --mesh="13 13 9" --br --nac --io $i|tee std.$i.out; done
% for i in {2..22};do egrep '^\s+300\.0' std.$i.out;done
300.0 201.530 201.530 192.685 -0.000 -0.000 -0.000
@ -329,6 +361,7 @@ AlN-LDA
300.0 224.645 224.645 215.260 -0.000 -0.000 -0.000
300.0 224.769 224.769 215.220 -0.000 -0.000 -0.000
300.0 224.650 224.650 215.090 -0.000 -0.000 -0.000
% for i in {2..22};do phono3py --dim="3 3 2" -c POSCAR-unitcell --mesh="13 13 9" --sym_fc3r --sym_fc2 --tsym --br --nac -i $i -o sym-$i|tee std.sym-$i.out; done
% for i in {2..22};do egrep '^\s+300\.0' std.sym-$i.out;done
300.0 224.122 224.122 213.086 0.000 -0.000 0.000
300.0 225.394 225.394 215.683 0.000 -0.000 0.000