element(s):
['H', 'Si']
AFLOW prototype label:
AB_hP4_164_d_d
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8789', '1.4818119', '0.67598613', '0.93726379']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols = ['H', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.32401387]
[0.33333333 0.66666667 0.06273621]]
spacegroup = 164
cell = [[3.8789, 0, 0], [-1.93945, 3.3592259387395, 0], [0, 0, 5.7478]]
=========================================
Step Time Energy fmax
BFGS: 0 12:54:48 -3.552498 17.278654
BFGS: 1 12:54:48 -6.094219 6.341896
BFGS: 2 12:54:48 -6.615963 2.389126
BFGS: 3 12:54:48 -6.731643 0.820753
BFGS: 4 12:54:48 -6.767503 0.648446
BFGS: 5 12:54:48 -6.789434 0.780136
BFGS: 6 12:54:48 -6.806465 0.599076
BFGS: 7 12:54:48 -6.817414 0.302097
BFGS: 8 12:54:48 -6.825083 0.293304
BFGS: 9 12:54:48 -6.830722 0.366532
BFGS: 10 12:54:48 -6.837407 0.439408
BFGS: 11 12:54:48 -6.844621 0.303170
BFGS: 12 12:54:48 -6.847277 0.121134
BFGS: 13 12:54:48 -6.847666 0.030891
BFGS: 14 12:54:48 -6.847703 0.027385
BFGS: 15 12:54:48 -6.847726 0.034499
BFGS: 16 12:54:48 -6.847824 0.052913
BFGS: 17 12:54:48 -6.848049 0.078737
BFGS: 18 12:54:48 -6.848732 0.125842
BFGS: 19 12:54:48 -6.850027 0.172419
BFGS: 20 12:54:48 -6.851479 0.203364
BFGS: 21 12:54:49 -6.853338 0.222194
BFGS: 22 12:54:49 -6.855732 0.228815
BFGS: 23 12:54:49 -6.858657 0.223460
BFGS: 24 12:54:49 -6.862034 0.206897
BFGS: 25 12:54:49 -6.865755 0.180033
BFGS: 26 12:54:49 -6.869697 0.143796
BFGS: 27 12:54:49 -6.873736 0.099719
BFGS: 28 12:54:49 -6.877260 0.107816
BFGS: 29 12:54:49 -6.878972 0.347376
BFGS: 30 12:54:49 -6.884714 0.246251
BFGS: 31 12:54:49 -6.889263 0.174833
BFGS: 32 12:54:49 -6.893256 0.132216
BFGS: 33 12:54:49 -6.896600 0.091070
BFGS: 34 12:54:49 -6.899073 0.079763
BFGS: 35 12:54:49 -6.900568 0.179508
BFGS: 36 12:54:49 -6.901591 0.180004
BFGS: 37 12:54:49 -6.903205 0.068692
BFGS: 38 12:54:49 -6.903337 0.039139
BFGS: 39 12:54:49 -6.903385 0.007810
BFGS: 40 12:54:49 -6.903388 0.001062
BFGS: 41 12:54:49 -6.903389 0.000201
BFGS: 42 12:54:49 -6.903389 0.000034
BFGS: 43 12:54:49 -6.903389 0.000007
BFGS: 44 12:54:49 -6.903389 0.000001
BFGS: 45 12:54:49 -6.903389 0.000000
BFGS: 46 12:54:49 -6.903389 0.000000
Minimization converged after 46 steps.
Maximum force component: 2.1812592042567444e-09 eV/Angstrom
Maximum stress component: 8.738929078485356e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'Si', 'Si']
basis = [[0.33333333 0.66666667 0.45776657]
[0.66666666 0.33333334 0.54223343]
[0.33333333 0.66666667 0.08286038]
[0.66666666 0.33333334 0.91713962]]
cellpar = Cell([[3.759204946820276, -1.2038339720052424e-17, -6.116633926709244e-36], [-1.879602473410138, 3.2555669819784883, -7.878784501376538e-36], [-1.4216841769745544e-35, -2.1647189654997767e-35, 4.650372350123488]])
forces = [[-5.30930794e-33 1.67199838e-33 1.69571281e-09]
[ 1.15839446e-32 -1.33759871e-32 -1.69571281e-09]
[-9.88496606e-31 8.56063172e-31 -2.18125920e-09]
[ 9.88496606e-31 -8.56063172e-31 2.18125920e-09]]
stress = [ 2.29058725e-11 2.29058725e-11 -8.73892908e-11 3.25661252e-33
7.52082446e-33 5.97768370e-27]
energy per atom = -1.690479778374843
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0