A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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#
# Number of atoms
#
5
#
# The current total energy in Eh
#
-4.175218519970
#
# The current gradient in Eh/bohr
#
-0.000000830060
-0.000000047076
-0.000000251247
-0.000003174680
-0.000000024468
0.000000097792
0.000001350139
0.000002742556
0.000001438539
0.000001288353
-0.000002579840
0.000001739028
0.000001366248
-0.000000091173
-0.000003024112
#
# The atomic numbers and current coordinates in Bohr
#
6 2.0434415 0.0143618 -0.1089775
1 4.0884288 0.0143616 -0.1089783
1 1.3617823 -1.6987160 -0.9936655
1 1.3617815 1.6370645 -1.1501996
1 1.3617860 0.1047378 1.8169372