A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
#
# Number of atoms
#
8
#
# The current total energy in Eh
#
-14.097128392560
#
# The current gradient in Eh/bohr
#
-0.000272036323
0.000402617899
-0.000244715406
0.000139642909
-0.000206679934
0.000125606780
-0.000009347899
-0.000222024078
0.000134789753
0.000229724559
-0.000103957646
0.000063315900
0.000012660989
0.000087321167
-0.000053009528
-0.000037090178
-0.000012623913
0.000007731580
-0.000094845978
0.000034284075
-0.000020863306
0.000031291920
0.000021062431
-0.000012855774
#
# The atomic numbers and current coordinates in Bohr
#
6 1.9315514 0.1325507 0.1280453
8 0.7887842 1.8241781 -0.8996505
7 0.7520129 -1.8277299 1.3189632
7 4.5077090 0.0254276 0.1931099
1 -1.1432841 -1.8439334 1.3288039
1 1.6883495 -3.2346637 2.1736888
1 5.4717772 1.4201240 -0.6541824
1 5.4652006 -1.3710499 1.0415233