element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -156.849960 0.754959 BFGS: 1 14:48:05 -156.890732 0.494066 BFGS: 2 14:48:05 -156.917968 0.371498 BFGS: 3 14:48:05 -156.949354 0.337997 BFGS: 4 14:48:06 -156.965706 0.272256 BFGS: 5 14:48:06 -156.983994 0.227531 BFGS: 6 14:48:06 -156.998571 0.267553 BFGS: 7 14:48:06 -157.026533 0.300324 BFGS: 8 14:48:07 -157.056689 0.422510 BFGS: 9 14:48:07 -157.086307 0.481659 BFGS: 10 14:48:08 -157.115474 0.492352 BFGS: 11 14:48:08 -157.143638 0.455594 BFGS: 12 14:48:08 -157.170891 0.394901 BFGS: 13 14:48:09 -157.194699 0.287254 BFGS: 14 14:48:09 -157.213748 0.309318 BFGS: 15 14:48:09 -157.228971 0.335075 BFGS: 16 14:48:09 -157.242570 0.348189 BFGS: 17 14:48:09 -157.257618 0.322187 BFGS: 18 14:48:09 -157.278351 0.293346 BFGS: 19 14:48:09 -157.295084 0.580559 BFGS: 20 14:48:09 -157.305164 0.489142 BFGS: 21 14:48:10 -157.314468 0.307758 BFGS: 22 14:48:10 -157.320390 0.161721 BFGS: 23 14:48:10 -157.324523 0.177117 BFGS: 24 14:48:10 -157.335608 0.315135 BFGS: 25 14:48:10 -157.351293 0.542079 BFGS: 26 14:48:10 -157.367452 0.671733 BFGS: 27 14:48:10 -157.383258 0.790559 BFGS: 28 14:48:11 -157.399836 0.792059 BFGS: 29 14:48:11 -157.415809 0.717514 BFGS: 30 14:48:12 -157.428968 0.328720 BFGS: 31 14:48:12 -157.434020 0.202053 BFGS: 32 14:48:13 -157.436974 0.432967 BFGS: 33 14:48:13 -157.439051 0.157235 BFGS: 34 14:48:14 -157.440079 0.091761 BFGS: 35 14:48:14 -157.441546 0.099766 BFGS: 36 14:48:15 -157.445685 0.228645 BFGS: 37 14:48:15 -157.450134 0.283554 BFGS: 38 14:48:16 -157.453914 0.171314 BFGS: 39 14:48:16 -157.456568 0.149611 BFGS: 40 14:48:17 -157.459192 0.173989 BFGS: 41 14:48:17 -157.462634 0.237896 BFGS: 42 14:48:18 -157.468291 0.299321 BFGS: 43 14:48:18 -157.474580 0.311063 BFGS: 44 14:48:18 -157.481053 0.297088 BFGS: 45 14:48:19 -157.487220 0.272323 BFGS: 46 14:48:19 -157.492962 0.242644 BFGS: 47 14:48:20 -157.498135 0.210230 BFGS: 48 14:48:20 -157.502596 0.175971 BFGS: 49 14:48:21 -157.506215 0.140193 BFGS: 50 14:48:21 -157.508873 0.103051 BFGS: 51 14:48:21 -157.510464 0.064569 BFGS: 52 14:48:22 -157.510879 0.025789 BFGS: 53 14:48:22 -157.510795 0.032514 BFGS: 54 14:48:22 -157.510770 0.036928 BFGS: 55 14:48:22 -157.510781 0.047339 BFGS: 56 14:48:23 -157.510938 0.066543 BFGS: 57 14:48:23 -157.511505 0.109406 BFGS: 58 14:48:23 -157.512761 0.136556 BFGS: 59 14:48:23 -157.514620 0.120667 BFGS: 60 14:48:23 -157.516437 0.053557 BFGS: 61 14:48:23 -157.517104 0.015946 BFGS: 62 14:48:24 -157.517195 0.008614 BFGS: 63 14:48:24 -157.517184 0.008408 BFGS: 64 14:48:24 -157.517170 0.008109 BFGS: 65 14:48:24 -157.517151 0.007256 BFGS: 66 14:48:25 -157.517133 0.006344 BFGS: 67 14:48:25 -157.517132 0.010125 BFGS: 68 14:48:25 -157.517177 0.011329 BFGS: 69 14:48:25 -157.517265 0.007370 BFGS: 70 14:48:26 -157.517332 0.001942 BFGS: 71 14:48:26 -157.517351 0.000265 BFGS: 72 14:48:26 -157.517353 0.000112 BFGS: 73 14:48:27 -157.517353 0.000060 BFGS: 74 14:48:27 -157.517353 0.000003 BFGS: 75 14:48:27 -157.517353 0.000002 BFGS: 76 14:48:28 -157.517353 0.000000 BFGS: 77 14:48:28 -157.517353 0.000000 BFGS: 78 14:48:28 -157.517353 0.000000 Minimization converged after 78 steps. Maximum force component: 5.996699601511434e-09 eV/Angstrom Maximum stress component: 9.37646322202529e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.08742204e-32 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.05365045e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.37494003e-01 2.50000000e-01] [5.00000000e-01 2.37494003e-01 2.50000000e-01] [1.00000000e+00 2.62505997e-01 7.50000000e-01] [5.00000000e-01 7.62505997e-01 7.50000000e-01] [2.50027780e-01 6.19065779e-01 1.84141155e-01] [7.49972220e-01 6.19065779e-01 3.15858845e-01] [7.50027780e-01 1.19065779e-01 1.84141155e-01] [2.49972220e-01 1.19065779e-01 3.15858845e-01] [7.49972220e-01 3.80934221e-01 8.15858845e-01] [2.50027780e-01 3.80934221e-01 6.84141155e-01] [2.49972220e-01 8.80934221e-01 8.15858845e-01] [7.50027780e-01 8.80934221e-01 6.84141155e-01] [1.24471521e-01 1.29852161e-01 6.86599630e-01] [8.75528479e-01 1.29852161e-01 8.13400370e-01] [6.24471521e-01 6.29852161e-01 6.86599630e-01] [3.75528479e-01 6.29852161e-01 8.13400370e-01] [8.75528479e-01 8.70147839e-01 3.13400370e-01] [1.24471521e-01 8.70147839e-01 1.86599630e-01] [3.75528479e-01 3.70147839e-01 3.13400370e-01] [6.24471521e-01 3.70147839e-01 1.86599630e-01]] cellpar = Cell([[8.757040227705733, -5.690407813661287e-18, 0.33057136556758715], [-2.9437391980937626e-18, 4.637026005291726, 9.76929307767304e-19], [-5.205624303745182, 4.671155660797872e-18, 7.706181628154745]]) forces = [[-5.94483397e-46 9.36439944e-28 1.97289303e-46] [-2.97241698e-46 4.68219972e-28 9.86446513e-47] [-1.36811073e-27 9.54063535e-46 3.47338774e-28] [ 2.62816864e-28 -2.35833093e-46 -3.89062747e-28] [-8.54963187e-28 1.34811217e-09 2.84053064e-28] [-8.55826697e-28 1.34811217e-09 2.84020467e-28] [ 8.55826697e-28 -1.34811217e-09 -2.84020467e-28] [ 8.55826697e-28 -1.34811217e-09 -2.84020467e-28] [ 1.30751555e-09 5.48129878e-09 -5.99669960e-09] [-1.30751555e-09 5.48129878e-09 5.99669960e-09] [ 1.30751555e-09 5.48129878e-09 -5.99669960e-09] [-1.30751555e-09 5.48129878e-09 5.99669960e-09] [-1.30751555e-09 -5.48129878e-09 5.99669960e-09] [ 1.30751555e-09 -5.48129878e-09 -5.99669960e-09] [-1.30751555e-09 -5.48129878e-09 5.99669960e-09] [ 1.30751555e-09 -5.48129878e-09 -5.99669960e-09] [ 4.11744619e-09 5.87597117e-09 -1.88014234e-09] [-4.11744619e-09 5.87597117e-09 1.88014234e-09] [ 4.11744619e-09 5.87597117e-09 -1.88014234e-09] [-4.11744619e-09 5.87597117e-09 1.88014234e-09] [-4.11744619e-09 -5.87597117e-09 1.88014234e-09] [ 4.11744619e-09 -5.87597117e-09 -1.88014234e-09] [-4.11744619e-09 -5.87597117e-09 1.88014234e-09] [ 4.11744619e-09 -5.87597117e-09 -1.88014234e-09]] stress = [-9.37646322e-11 3.60021330e-11 1.12224567e-11 3.69356317e-27 7.28392699e-11 2.36206232e-26] energy per atom = -6.467216405716724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.