element(s):
['Mo', 'S']
AFLOW prototype label:
AB2_hR3_166_a_c
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2047217', '5.9412636', '0.24969054']
model name:
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Mo', 'S']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.24969054]]
spacegroup = 166
cell = [[3.2047, 0, 0], [-1.60235, 2.775351611508, 0], [0, 0, 19.0401]]
=========================================
Step Time Energy fmax
BFGS: 0 13:16:58 -39.006274 1.089742
BFGS: 1 13:16:58 -39.126201 1.152652
BFGS: 2 13:16:58 -39.381229 1.531507
BFGS: 3 13:16:58 -39.533052 1.750551
BFGS: 4 13:16:58 -39.644560 1.864151
BFGS: 5 13:16:58 -39.739751 1.909847
BFGS: 6 13:16:58 -39.827222 1.910215
BFGS: 7 13:16:58 -39.909970 1.878504
BFGS: 8 13:16:58 -39.988903 1.822772
BFGS: 9 13:16:58 -40.064104 1.748172
BFGS: 10 13:16:58 -40.135319 1.658132
BFGS: 11 13:16:58 -40.202173 1.554988
BFGS: 12 13:16:58 -40.264266 1.440340
BFGS: 13 13:16:58 -40.321220 1.315313
BFGS: 14 13:16:58 -40.372699 1.180762
BFGS: 15 13:16:58 -40.418417 1.037492
BFGS: 16 13:16:58 -40.458138 0.886480
BFGS: 17 13:16:58 -40.491701 0.729107
BFGS: 18 13:16:58 -40.519069 0.567372
BFGS: 19 13:16:58 -40.540451 0.404086
BFGS: 20 13:16:58 -40.556566 0.395224
BFGS: 21 13:16:58 -40.569165 0.426456
BFGS: 22 13:16:58 -40.581642 0.429407
BFGS: 23 13:16:58 -40.597861 0.389951
BFGS: 24 13:16:58 -40.619653 0.292349
BFGS: 25 13:16:58 -40.638856 0.232369
BFGS: 26 13:16:58 -40.648020 0.088765
BFGS: 27 13:16:58 -40.649143 0.024280
BFGS: 28 13:16:58 -40.649290 0.003336
BFGS: 29 13:16:58 -40.649297 0.003390
BFGS: 30 13:16:58 -40.649313 0.002602
BFGS: 31 13:16:58 -40.649327 0.002713
BFGS: 32 13:16:58 -40.649340 0.001626
BFGS: 33 13:16:58 -40.649344 0.000256
BFGS: 34 13:16:58 -40.649346 0.000298
BFGS: 35 13:16:58 -40.649346 0.000333
BFGS: 36 13:16:58 -40.649347 0.000154
BFGS: 37 13:16:58 -40.649347 0.000017
BFGS: 38 13:16:58 -40.649347 0.000046
BFGS: 39 13:16:58 -40.649347 0.000038
BFGS: 40 13:16:58 -40.649347 0.000012
BFGS: 41 13:16:58 -40.649347 0.000005
BFGS: 42 13:16:58 -40.649347 0.000008
BFGS: 43 13:16:58 -40.649347 0.000005
BFGS: 44 13:16:58 -40.649347 0.000001
BFGS: 45 13:16:58 -40.649347 0.000001
BFGS: 46 13:16:58 -40.649347 0.000001
BFGS: 47 13:16:58 -40.649347 0.000001
BFGS: 48 13:16:58 -40.649347 0.000001
BFGS: 49 13:16:58 -40.649347 0.000000
BFGS: 50 13:16:58 -40.649347 0.000000
BFGS: 51 13:16:58 -40.649347 0.000000
BFGS: 52 13:16:58 -40.649347 0.000000
BFGS: 53 13:16:58 -40.649347 0.000000
BFGS: 54 13:16:58 -40.649347 0.000000
BFGS: 55 13:16:58 -40.649347 0.000000
BFGS: 56 13:16:58 -40.649347 0.000000
BFGS: 57 13:16:58 -40.649347 0.000000
BFGS: 58 13:16:58 -40.649347 0.000000
BFGS: 59 13:16:58 -40.649347 0.000000
BFGS: 60 13:16:58 -40.649347 0.000000
BFGS: 61 13:16:58 -40.649347 0.000000
BFGS: 62 13:16:58 -40.649347 0.000000
Minimization converged after 62 steps.
Maximum force component: 5.333280265280944e-09 eV/Angstrom
Maximum stress component: 2.50174880152683e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S']
basis = [[0.00000000e+00 6.67655714e-33 0.00000000e+00]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[2.72717057e-31 2.43804397e-31 2.61031926e-01]
[1.74512115e-30 8.35900790e-31 7.38968074e-01]
[6.66666667e-01 3.33333333e-01 5.94365260e-01]
[6.66666667e-01 3.33333333e-01 7.23014070e-02]
[3.33333333e-01 6.66666667e-01 9.27698593e-01]
[3.33333333e-01 6.66666667e-01 4.05634740e-01]]
cellpar = Cell([[3.2691610884934055, 3.591584916862052e-17, -3.8308683834344244e-16], [-1.6345805442467025, 2.8311765516988805, -1.3013977364083316e-16], [-2.3286922657866375e-15, -2.1544846688106248e-15, 21.67718253635302]])
forces = [[-2.14909448e-31 2.48156055e-31 1.18751957e-29]
[ 7.16364827e-32 1.24078028e-31 1.33002192e-29]
[-2.14909448e-31 2.48156055e-31 1.14001879e-29]
[ 5.72933248e-25 5.30072079e-25 -5.33328027e-09]
[-5.72932997e-25 -5.30071955e-25 5.33328027e-09]
[ 5.72933069e-25 5.30072079e-25 -5.33328027e-09]
[-5.72932747e-25 -5.30071955e-25 5.33328027e-09]
[ 5.72933087e-25 5.30072048e-25 -5.33328027e-09]
[-5.72932675e-25 -5.30071955e-25 5.33328027e-09]]
stress = [-1.50537144e-12 -1.50537144e-12 -2.50174880e-10 -2.85749236e-26
-2.94777115e-26 1.11935470e-27]
energy per atom = -4.5165940789161505
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0