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
#
-4.175218519980
#
# The current gradient in Eh/bohr
#
0.000000032388
-0.000000102541
-0.000000763597
-0.000003308408
0.000000004450
0.000000308164
0.000001199332
-0.000000317313
-0.000002946085
0.000001067030
0.000002883601
0.000001354652
0.000001009657
-0.000002468198
0.000002046866
#
# The atomic numbers and current coordinates in Bohr
#
6 2.0478396 -0.0884206 0.0537831
1 4.0928260 -0.0884211 0.0537789
1 1.3661875 0.1434694 1.9678233
1 1.3661728 -1.8619691 -0.7024075
1 1.3661717 1.4532399 -1.1040510