element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 16:00:42 -66.386444 10.436455
BFGS: 1 16:00:42 -65.802680 6.324571
BFGS: 2 16:00:42 -68.231552 15.816712
BFGS: 3 16:00:42 -67.559578 8.715051
BFGS: 4 16:00:42 -68.601599 9.261442
BFGS: 5 16:00:42 -69.826854 8.321969
BFGS: 6 16:00:42 -70.937946 10.127349
BFGS: 7 16:00:42 -70.869055 8.909074
BFGS: 8 16:00:42 -71.590040 2.051209
BFGS: 9 16:00:42 -71.426017 9.071943
BFGS: 10 16:00:42 -71.629326 1.741452
BFGS: 11 16:00:42 -71.642592 0.933066
BFGS: 12 16:00:42 -71.677890 2.417796
BFGS: 13 16:00:42 -71.693119 2.085110
BFGS: 14 16:00:42 -71.730466 2.475696
BFGS: 15 16:00:42 -71.743587 0.536628
BFGS: 16 16:00:42 -71.748033 0.334467
BFGS: 17 16:00:42 -71.749443 0.403817
BFGS: 18 16:00:42 -71.752847 0.604577
BFGS: 19 16:00:42 -71.763164 0.624200
BFGS: 20 16:00:42 -71.770961 0.410292
BFGS: 21 16:00:42 -71.773743 0.094008
BFGS: 22 16:00:42 -71.773843 0.060564
BFGS: 23 16:00:42 -71.774178 0.220404
BFGS: 24 16:00:42 -71.774717 0.348503
BFGS: 25 16:00:42 -71.775199 0.322067
BFGS: 26 16:00:42 -71.775369 0.113193
BFGS: 27 16:00:43 -71.775391 0.033717
BFGS: 28 16:00:43 -71.775395 0.015160
BFGS: 29 16:00:43 -71.775395 0.002511
BFGS: 30 16:00:43 -71.775395 0.000430
BFGS: 31 16:00:43 -71.775395 0.000098
BFGS: 32 16:00:43 -71.775395 0.000016
BFGS: 33 16:00:43 -71.775395 0.000000
BFGS: 34 16:00:43 -71.775395 0.000000
Minimization converged after 34 steps.
Maximum force component: 3.1576711161583804e-09 eV/Angstrom
Maximum stress component: 1.286025476906756e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[7.21755827e-36 2.87650812e-01 0.00000000e+00]
[0.00000000e+00 7.12349188e-01 0.00000000e+00]
[7.38761842e-36 7.87650812e-01 5.00000000e-01]
[0.00000000e+00 2.12349188e-01 5.00000000e-01]
[5.00000000e-01 2.87650812e-01 5.00000000e-01]
[5.00000000e-01 7.12349188e-01 5.00000000e-01]
[5.00000000e-01 7.87650812e-01 5.03595919e-33]
[5.00000000e-01 2.12349188e-01 0.00000000e+00]
[2.31297864e-01 1.00000000e+00 2.69377813e-36]
[7.68702136e-01 1.00000000e+00 0.00000000e+00]
[2.31297864e-01 5.00000000e-01 5.00000000e-01]
[7.68702136e-01 5.00000000e-01 5.00000000e-01]
[7.31297864e-01 1.00000000e+00 5.00000000e-01]
[2.68702136e-01 1.00000000e+00 5.00000000e-01]
[7.31297864e-01 5.00000000e-01 0.00000000e+00]
[2.68702136e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.47626559845253, 3.591497565112967e-53, 5.174921223056235e-37], [-1.5166753257470019e-52, 9.237482328603337, -1.0955328916864549e-16], [-1.618628421435167e-36, -5.720443351159054e-17, 4.895175353000339]])
forces = [[-2.70000740e-31 1.29465209e-09 -1.53541181e-26]
[-5.40001480e-31 -1.29465209e-09 1.53541181e-26]
[-2.12565156e-62 1.29465209e-09 -1.53541181e-26]
[ 8.10002219e-31 -1.29465209e-09 1.53541181e-26]
[-2.70000740e-31 1.29465209e-09 -1.53541181e-26]
[-2.70000740e-31 -1.29465209e-09 1.53541181e-26]
[-1.35000370e-31 1.29465209e-09 -1.53541181e-26]
[ 8.10002219e-31 -1.29465209e-09 1.53541181e-26]
[-3.15767112e-09 -1.76274770e-49 1.50844237e-32]
[ 3.15767112e-09 -2.64412155e-49 2.26266355e-32]
[-3.15767112e-09 -1.76274770e-49 1.50844237e-32]
[ 3.15767112e-09 -3.52549541e-49 3.01688473e-32]
[-3.15767112e-09 -3.52549541e-49 3.01688473e-32]
[ 3.15767112e-09 -3.52549541e-49 3.01688473e-32]
[-3.15767112e-09 -3.52549541e-49 3.01688473e-32]
[ 3.15767112e-09 -3.52549541e-49 3.01688473e-32]]
stress = [-1.99940860e-11 9.07921449e-11 1.28602548e-10 5.42168759e-26
9.19597323e-34 -1.22209806e-50]
energy per atom = -4.4152274946690655
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0