element(s):
['Si']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.657', '0.10135586']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si']
representative atom coordinates = [[0.10135586 0.10135586 0.10135586]]
spacegroup = 206
cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]]
=========================================
Step Time Energy fmax
BFGS: 0 15:10:32 -70.090958 0.912904
BFGS: 1 15:10:32 -70.145025 0.861903
BFGS: 2 15:10:32 -70.283992 0.689289
BFGS: 3 15:10:33 -70.379840 0.848529
BFGS: 4 15:10:33 -70.479594 0.776720
BFGS: 5 15:10:33 -70.574819 0.728558
BFGS: 6 15:10:33 -70.671708 0.693558
BFGS: 7 15:10:33 -70.770528 0.664528
BFGS: 8 15:10:33 -70.871670 0.646011
BFGS: 9 15:10:33 -70.974871 0.635717
BFGS: 10 15:10:33 -71.079990 0.632539
BFGS: 11 15:10:33 -71.186682 0.635439
BFGS: 12 15:10:33 -71.295952 0.643938
BFGS: 13 15:10:33 -71.408665 0.657372
BFGS: 14 15:10:33 -71.525421 0.674847
BFGS: 15 15:10:33 -71.646512 0.695222
BFGS: 16 15:10:33 -71.771885 0.717083
BFGS: 17 15:10:33 -71.901117 0.738704
BFGS: 18 15:10:34 -72.033396 0.757916
BFGS: 19 15:10:34 -72.167475 0.771791
BFGS: 20 15:10:34 -72.301529 0.775850
BFGS: 21 15:10:34 -72.433489 0.762266
BFGS: 22 15:10:34 -72.559863 0.715373
BFGS: 23 15:10:34 -72.673884 0.601576
BFGS: 24 15:10:34 -72.761666 0.397967
BFGS: 25 15:10:34 -72.794497 0.326213
BFGS: 26 15:10:34 -72.804312 0.307184
BFGS: 27 15:10:34 -72.826999 0.193544
BFGS: 28 15:10:34 -72.840308 0.086941
BFGS: 29 15:10:34 -72.841519 0.036158
BFGS: 30 15:10:34 -72.841679 0.002793
BFGS: 31 15:10:35 -72.841682 0.000312
BFGS: 32 15:10:35 -72.841682 0.000004
BFGS: 33 15:10:35 -72.841682 0.000000
BFGS: 34 15:10:35 -72.841682 0.000000
Minimization converged after 34 steps.
Maximum force component: 5.172446596038213e-10 eV/Angstrom
Maximum stress component: 2.599549792060779e-11 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 = [[0.1020783 0.1020783 0.1020783]
[0.3979217 0.8979217 0.6020783]
[0.8979217 0.6020783 0.3979217]
[0.6020783 0.3979217 0.8979217]
[0.6020783 0.6020783 0.6020783]
[0.8979217 0.3979217 0.1020783]
[0.3979217 0.1020783 0.8979217]
[0.1020783 0.8979217 0.3979217]
[0.8979217 0.8979217 0.8979217]
[0.6020783 0.1020783 0.3979217]
[0.1020783 0.3979217 0.6020783]
[0.3979217 0.6020783 0.1020783]
[0.3979217 0.3979217 0.3979217]
[0.1020783 0.6020783 0.8979217]
[0.6020783 0.8979217 0.1020783]
[0.8979217 0.1020783 0.6020783]]
cellpar = Cell([[6.160104624153892, -1.4647808650402562e-36, 0.0], [3.17764243369141e-37, 6.160104624153892, 0.0], [0.0, 0.0, 6.160104624153892]])
forces = [[ 5.1724466e-10 5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 -5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 -5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 -5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 -5.1724466e-10 -5.1724466e-10]
[-5.1724466e-10 -5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 -5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 -5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 5.1724466e-10 -5.1724466e-10]
[ 5.1724466e-10 -5.1724466e-10 5.1724466e-10]
[-5.1724466e-10 5.1724466e-10 5.1724466e-10]]
stress = [2.59954979e-11 2.59954979e-11 2.59954979e-11 0.00000000e+00
0.00000000e+00 4.10388640e-65]
energy per atom = -4.4818703961829955
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0