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Diamond-100
1.00000
5.054258
0.000000
0.000000
0.000000
5.054258
0.000000
0.000000
0.000000
19.467375
H
C
8
24
Selective dynamics
Direct
0.10783118
0.00000000
0.21796252
F
F
F
0.10783118
0.50000000
0.21796252
F
F
F
0.60783118
0.00000000
0.21796252
F
F
F
0.60783118
0.50000000
0.21796252
F
F
F
0.39216882
0.00000000
0.21796252
F
F
F
0.39216882
0.50000000
0.21796252
F
F
F
0.89216882
0.00000000
0.21796252
F
F
F
0.89216882
0.50000000
0.21796252
F
F
F
0.25000000
0.25000000
0.48632006
T
T
T
…
Besides, CIF format is also supported. However, one needs to add _selective tag to specify
which atoms are allowed to relax. Please see the following example file:
60