element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_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: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] 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. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 15:06:15 -156.414650 2.267367 BFGS: 1 15:06:15 -156.223871 3.391385 BFGS: 2 15:06:15 -156.524785 1.215432 BFGS: 3 15:06:15 -156.581171 3.311672 BFGS: 4 15:06:15 -156.638889 0.758996 BFGS: 5 15:06:16 -156.664901 0.547688 BFGS: 6 15:06:16 -156.686751 0.473419 BFGS: 7 15:06:16 -156.692146 0.200683 BFGS: 8 15:06:17 -156.700458 0.235252 BFGS: 9 15:06:18 -156.715249 0.266650 BFGS: 10 15:06:18 -156.719810 0.254753 BFGS: 11 15:06:18 -156.727091 0.197585 BFGS: 12 15:06:19 -156.734734 0.232836 BFGS: 13 15:06:19 -156.742678 0.355443 BFGS: 14 15:06:20 -156.752755 0.141247 BFGS: 15 15:06:21 -156.756719 0.121815 BFGS: 16 15:06:21 -156.764658 0.174876 BFGS: 17 15:06:22 -156.776288 0.311062 BFGS: 18 15:06:22 -156.787806 0.381887 BFGS: 19 15:06:23 -156.799034 0.408757 BFGS: 20 15:06:23 -156.809170 0.400529 BFGS: 21 15:06:24 -156.816912 0.272680 BFGS: 22 15:06:24 -156.818802 0.076080 BFGS: 23 15:06:25 -156.818451 0.344069 BFGS: 24 15:06:26 -156.820104 0.067746 BFGS: 25 15:06:26 -156.820642 0.072844 BFGS: 26 15:06:27 -156.821279 0.073051 BFGS: 27 15:06:27 -156.822396 0.086005 BFGS: 28 15:06:28 -156.825002 0.138223 BFGS: 29 15:06:28 -156.828874 0.172200 BFGS: 30 15:06:29 -156.833517 0.181674 BFGS: 31 15:06:29 -156.838632 0.173579 BFGS: 32 15:06:29 -156.843242 0.152303 BFGS: 33 15:06:29 -156.849280 0.126191 BFGS: 34 15:06:30 -156.855788 0.138139 BFGS: 35 15:06:30 -156.860315 0.097715 BFGS: 36 15:06:31 -156.863285 0.069737 BFGS: 37 15:06:31 -156.865657 0.082004 BFGS: 38 15:06:32 -156.867277 0.096181 BFGS: 39 15:06:32 -156.868761 0.084479 BFGS: 40 15:06:33 -156.870481 0.069706 BFGS: 41 15:06:33 -156.871633 0.052525 BFGS: 42 15:06:34 -156.872087 0.057520 BFGS: 43 15:06:34 -156.872425 0.051416 BFGS: 44 15:06:34 -156.872851 0.048640 BFGS: 45 15:06:35 -156.873496 0.048137 BFGS: 46 15:06:35 -156.874283 0.048359 BFGS: 47 15:06:36 -156.875036 0.051213 BFGS: 48 15:06:36 -156.875741 0.067734 BFGS: 49 15:06:37 -156.876636 0.076712 BFGS: 50 15:06:37 -156.878080 0.081237 BFGS: 51 15:06:38 -156.879849 0.084465 BFGS: 52 15:06:38 -156.881876 0.092388 BFGS: 53 15:06:39 -156.884049 0.092739 BFGS: 54 15:06:39 -156.886254 0.087041 BFGS: 55 15:06:39 -156.888364 0.076336 BFGS: 56 15:06:40 -156.890253 0.064516 BFGS: 57 15:06:40 -156.891800 0.049400 BFGS: 58 15:06:41 -156.892896 0.054270 BFGS: 59 15:06:41 -156.893427 0.058854 BFGS: 60 15:06:42 -156.893525 0.058600 BFGS: 61 15:06:42 -156.894141 0.057453 BFGS: 62 15:06:42 -156.894847 0.058561 BFGS: 63 15:06:43 -156.896596 0.109588 BFGS: 64 15:06:43 -156.899018 0.138543 BFGS: 65 15:06:43 -156.901545 0.146420 BFGS: 66 15:06:44 -156.903736 0.134981 BFGS: 67 15:06:44 -156.905487 0.119958 BFGS: 68 15:06:45 -156.906960 0.098606 BFGS: 69 15:06:45 -156.908101 0.081297 BFGS: 70 15:06:46 -156.909036 0.055132 BFGS: 71 15:06:46 -156.909658 0.045368 BFGS: 72 15:06:47 -156.910121 0.013140 BFGS: 73 15:06:47 -156.910301 0.031536 BFGS: 74 15:06:47 -156.910298 0.002862 BFGS: 75 15:06:48 -156.910299 0.000782 BFGS: 76 15:06:48 -156.910300 0.000991 BFGS: 77 15:06:48 -156.910300 0.000728 BFGS: 78 15:06:49 -156.910300 0.000028 BFGS: 79 15:06:49 -156.910300 0.000005 BFGS: 80 15:06:49 -156.910300 0.000002 BFGS: 81 15:06:50 -156.910300 0.000000 BFGS: 82 15:06:50 -156.910300 0.000000 BFGS: 83 15:06:51 -156.910300 0.000000 BFGS: 84 15:06:51 -156.910300 0.000000 Minimization converged after 84 steps. Maximum force component: 1.9703851297177634e-09 eV/Angstrom Maximum stress component: 5.544389565870297e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.16910250e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.98073361e-16 5.10390244e-02 2.50000000e-01] [5.00000000e-01 5.51039024e-01 2.50000000e-01] [1.00000000e+00 9.48960976e-01 7.50000000e-01] [5.00000000e-01 4.48960976e-01 7.50000000e-01] [8.90611400e-01 3.17234348e-01 9.86933750e-01] [1.09388600e-01 3.17234348e-01 5.13066250e-01] [3.90611400e-01 8.17234348e-01 9.86933750e-01] [6.09388600e-01 8.17234348e-01 5.13066250e-01] [1.09388600e-01 6.82765652e-01 1.30662503e-02] [8.90611400e-01 6.82765652e-01 4.86933750e-01] [6.09388600e-01 1.82765652e-01 1.30662503e-02] [3.90611400e-01 1.82765652e-01 4.86933750e-01] [4.30584837e-01 6.37179344e-01 3.20981754e-01] [5.69415163e-01 6.37179344e-01 1.79018246e-01] [9.30584837e-01 1.37179344e-01 3.20981754e-01] [6.94151628e-02 1.37179344e-01 1.79018246e-01] [5.69415163e-01 3.62820656e-01 6.79018246e-01] [4.30584837e-01 3.62820656e-01 8.20981754e-01] [6.94151628e-02 8.62820656e-01 6.79018246e-01] [9.30584837e-01 8.62820656e-01 8.20981754e-01]] cellpar = Cell([[11.2104726236007, -1.9532302389561858e-18, -0.23052074757820704], [-9.78441535943273e-19, 7.397373852537319, 1.8575319678468066e-17], [-9.360590479667323, 1.2258105865971111e-17, 4.787632504219399]]) forces = [[ 1.28364601e-26 -7.46943876e-28 -2.11992255e-27] [ 1.60175094e-27 1.49388775e-27 4.31054886e-28] [-9.45178097e-28 -1.86735969e-28 4.83427342e-28] [ 9.45178097e-28 -1.23775238e-45 -4.83427342e-28] [-1.26760850e-28 9.58358125e-10 2.40650384e-27] [-1.26760850e-28 9.58358125e-10 2.40650384e-27] [ 1.26760850e-28 -9.58358125e-10 -2.40650384e-27] [ 1.26760850e-28 -9.58358125e-10 -2.40650384e-27] [-4.96212289e-10 -4.67390052e-10 3.67421544e-10] [ 4.96212289e-10 -4.67390052e-10 -3.67421544e-10] [-4.96212289e-10 -4.67390052e-10 3.67421544e-10] [ 4.96212289e-10 -4.67390052e-10 -3.67421544e-10] [ 4.96212289e-10 4.67390052e-10 -3.67421544e-10] [-4.96212289e-10 4.67390052e-10 3.67421544e-10] [ 4.96212289e-10 4.67390052e-10 -3.67421544e-10] [-4.96212289e-10 4.67390052e-10 3.67421544e-10] [-1.97038513e-09 -1.69216772e-09 6.84178978e-10] [ 1.97038513e-09 -1.69216772e-09 -6.84178978e-10] [-1.97038513e-09 -1.69216772e-09 6.84178978e-10] [ 1.97038513e-09 -1.69216772e-09 -6.84178978e-10] [ 1.97038513e-09 1.69216772e-09 -6.84178978e-10] [-1.97038513e-09 1.69216772e-09 6.84178978e-10] [ 1.97038513e-09 1.69216772e-09 -6.84178978e-10] [-1.97038513e-09 1.69216772e-09 6.84178978e-10]] stress = [ 1.95017108e-11 3.16403597e-11 -1.05426251e-11 -1.12496389e-27 -5.54438957e-11 -5.86801763e-27] energy per atom = -6.441922556338586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0