phonopy/test/interface/Si-TURBOMOLE-control

20 lines
778 B
Plaintext

$periodic 3
$lattice
10.357962933 0.0000000000 0.0000000000
0.0000000000 10.357962933 0.0000000000
0.0000000000 0.0000000000 10.357962933
$coord
2.58949092075 2.58949092075 2.58949092075 si
-2.58949092075 -2.58949092075 2.58949092075 si
-2.58949092075 2.58949092075 -2.58949092075 si
2.58949092075 -2.58949092075 -2.58949092075 si
0.00000000000 0.00000000000 0.00000000000 si
5.17898184151 5.17898184151 0.00000000000 si
5.17898184151 0.00000000000 5.17898184151 si
0.00000000000 5.17898184151 5.17898184151 si
# Test comment and make sure that $coordinateupdate is skipped
$coordinateupdate statistics on
$title
TURBOMOLE-test
$end