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
#
5
#
# The current total energy in Eh
#
-4.174453278190
#
# The current gradient in Eh/bohr
#
-0.000009007707
-0.000001022543
-0.000028029012
0.011370019952
0.000004146566
0.000007643366
-0.003786329235
0.003636059856
-0.010072248687
-0.003784129718
0.006913091591
0.008198977151
-0.003790553292
-0.010552275470
0.001893657182
#
# The atomic numbers and current coordinates in Bohr
#
6 1.8082282 -0.1155039 -0.1255024
1 3.8862633 -0.1154577 -0.1253829
1 1.1155667 0.5496500 -1.9682689
1 1.1156455 1.1478457 1.3720151
1 1.1155587 -2.0439966 0.2199578