A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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#
# Number of atoms
#
15
#
# The current total energy in Eh
#
-15.814313366040
#
# The current gradient in Eh/bohr
#
0.000093445366
-0.000037800737
0.000096275051
-0.000010073323
-0.000088198644
-0.000211507452
-0.000119959751
-0.000072369051
0.000067753667
-0.000096319713
0.000061047473
0.000209392125
-0.000005836629
0.000099601016
-0.000152648923
-0.000025194460
-0.000007170976
-0.000052903955
-0.000025753319
0.000023389775
-0.000004352513
-0.000035015166
0.000041014721
0.000094162535
0.000040652610
0.000035452112
0.000025317956
0.000072635153
-0.000012646097
0.000007408023
0.000031305419
0.000073594694
-0.000046643386
0.000054142600
0.000014078792
-0.000025462090
0.000029656457
-0.000065370350
-0.000093857042
-0.000032119204
-0.000021523008
0.000072705280
0.000028433961
-0.000043099721
0.000014360724
#
# The atomic numbers and current coordinates in Bohr
#
6 2.3703954 -0.1651194 0.4670557
6 0.6244121 -2.3149509 -0.3431616
6 -2.0569278 -1.2859578 0.0884502
6 -1.7932022 1.6093409 0.2505151
6 0.9572467 2.1759662 -0.4424772
1 4.2547410 -0.3279597 -0.3452135
1 2.5424148 -0.1255682 2.5217455
1 0.9699948 -4.0479168 0.7122810
1 0.9164144 -2.7164515 -2.3442578
1 -2.8470130 -2.0337184 1.8372841
1 -3.3119226 -1.8405746 -1.4465563
1 -2.1702788 2.2491381 2.1728818
1 -3.1105539 2.5739965 -1.0028484
1 1.6415786 3.9116989 0.4268932
1 1.1549780 2.3508701 -2.4877364