A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.

35 lines
738 B

#
# Number of atoms
#
5
#
# The current total energy in Eh
#
-4.175218519970
#
# The current gradient in Eh/bohr
#
0.000000009773
0.000000207326
0.000000451564
0.000099433721
-0.000000459326
0.000000273611
-0.000032618166
-0.000065629718
0.000066668309
-0.000033396983
-0.000024690189
-0.000090646633
-0.000033428344
0.000090571907
0.000023253149
#
# The atomic numbers and current coordinates in Bohr
#
6 2.0184922 0.1320357 0.0411923
1 4.0634786 0.1320373 0.0411913
1 1.3368371 -1.2210494 1.4146831
1 1.3368281 -0.3808997 -1.8173559
1 1.3368243 1.9980519 0.5262503