element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 14:11:29 -311.351861 2.230058 BFGS: 1 14:11:29 -311.320644 2.059283 BFGS: 2 14:11:29 -311.648998 0.671980 BFGS: 3 14:11:29 -311.714467 0.661502 BFGS: 4 14:11:30 -311.762521 0.328424 BFGS: 5 14:11:30 -311.805796 0.226347 BFGS: 6 14:11:30 -311.819752 0.175305 BFGS: 7 14:11:30 -311.829980 0.177046 BFGS: 8 14:11:30 -311.842990 0.162297 BFGS: 9 14:11:30 -311.859054 0.158728 BFGS: 10 14:11:30 -311.869220 0.127278 BFGS: 11 14:11:30 -311.871765 0.130208 BFGS: 12 14:11:30 -311.872430 0.126631 BFGS: 13 14:11:30 -311.873187 0.116915 BFGS: 14 14:11:30 -311.874782 0.099711 BFGS: 15 14:11:30 -311.878512 0.123138 BFGS: 16 14:11:30 -311.884329 0.137620 BFGS: 17 14:11:30 -311.889964 0.104963 BFGS: 18 14:11:30 -311.895193 0.088216 BFGS: 19 14:11:30 -311.899366 0.088161 BFGS: 20 14:11:30 -311.901966 0.078926 BFGS: 21 14:11:31 -311.905650 0.079555 BFGS: 22 14:11:31 -311.909634 0.124170 BFGS: 23 14:11:31 -311.914521 0.158498 BFGS: 24 14:11:31 -311.919134 0.159596 BFGS: 25 14:11:31 -311.926287 0.161391 BFGS: 26 14:11:31 -311.939295 0.246124 BFGS: 27 14:11:31 -311.953857 0.341083 BFGS: 28 14:11:32 -311.934738 0.979990 BFGS: 29 14:11:32 -312.002358 0.388760 BFGS: 30 14:11:32 -312.017303 0.326990 BFGS: 31 14:11:32 -312.023928 0.170243 BFGS: 32 14:11:33 -312.025389 0.242837 BFGS: 33 14:11:33 -312.027381 0.223334 BFGS: 34 14:11:33 -312.030423 0.207945 BFGS: 35 14:11:33 -312.038007 0.187193 BFGS: 36 14:11:33 -312.043500 0.186965 BFGS: 37 14:11:34 -312.046945 0.205201 BFGS: 38 14:11:34 -312.048387 0.214827 BFGS: 39 14:11:35 -312.050852 0.225645 BFGS: 40 14:11:35 -312.055699 0.233767 BFGS: 41 14:11:35 -312.061455 0.235733 BFGS: 42 14:11:35 -312.067990 0.233919 BFGS: 43 14:11:36 -312.075065 0.229964 BFGS: 44 14:11:36 -312.082489 0.224508 BFGS: 45 14:11:36 -312.090106 0.218014 BFGS: 46 14:11:36 -312.097787 0.210741 BFGS: 47 14:11:37 -312.105419 0.202902 BFGS: 48 14:11:37 -312.112908 0.194632 BFGS: 49 14:11:37 -312.120177 0.186050 BFGS: 50 14:11:37 -312.127164 0.177239 BFGS: 51 14:11:38 -312.133823 0.168249 BFGS: 52 14:11:38 -312.140116 0.159136 BFGS: 53 14:11:38 -312.146018 0.149925 BFGS: 54 14:11:38 -312.151508 0.140648 BFGS: 55 14:11:39 -312.156571 0.131569 BFGS: 56 14:11:39 -312.161198 0.130116 BFGS: 57 14:11:39 -312.165380 0.128573 BFGS: 58 14:11:39 -312.169111 0.126951 BFGS: 59 14:11:40 -312.172388 0.125245 BFGS: 60 14:11:40 -312.175208 0.123457 BFGS: 61 14:11:40 -312.177570 0.121569 BFGS: 62 14:11:41 -312.180107 0.137160 BFGS: 63 14:11:41 -312.181858 0.138966 BFGS: 64 14:11:41 -312.183794 0.132827 BFGS: 65 14:11:41 -312.185448 0.138152 BFGS: 66 14:11:42 -312.186904 0.132051 BFGS: 67 14:11:42 -312.188144 0.137249 BFGS: 68 14:11:42 -312.189210 0.132285 BFGS: 69 14:11:42 -312.190083 0.136591 BFGS: 70 14:11:42 -312.190788 0.130040 BFGS: 71 14:11:42 -312.191185 0.133635 BFGS: 72 14:11:42 -312.191668 0.126523 BFGS: 73 14:11:43 -312.192173 0.126716 BFGS: 74 14:11:43 -312.193379 0.121390 BFGS: 75 14:11:43 -312.195076 0.118867 BFGS: 76 14:11:43 -312.197407 0.120150 BFGS: 77 14:11:43 -312.198985 0.123964 BFGS: 78 14:11:43 -312.200135 0.133497 BFGS: 79 14:11:43 -312.200438 0.135505 BFGS: 80 14:11:43 -312.200623 0.138277 BFGS: 81 14:11:43 -312.200770 0.139320 BFGS: 82 14:11:43 -312.200876 0.142022 BFGS: 83 14:11:43 -312.200915 0.142310 BFGS: 84 14:11:43 -312.201010 0.145364 BFGS: 85 14:11:43 -312.201099 0.146654 BFGS: 86 14:11:44 -312.201348 0.149204 BFGS: 87 14:11:44 -312.201867 0.151766 BFGS: 88 14:11:44 -312.203133 0.153634 BFGS: 89 14:11:44 -312.205444 0.150881 BFGS: 90 14:11:44 -312.209613 0.138792 BFGS: 91 14:11:44 -312.216469 0.109761 BFGS: 92 14:11:44 -312.221825 0.095057 BFGS: 93 14:11:44 -312.225721 0.071998 BFGS: 94 14:11:44 -312.227488 0.051817 BFGS: 95 14:11:45 -312.228372 0.031246 BFGS: 96 14:11:45 -312.228641 0.009980 BFGS: 97 14:11:45 -312.228587 0.007926 BFGS: 98 14:11:45 -312.228565 0.007658 BFGS: 99 14:11:45 -312.228551 0.007504 BFGS: 100 14:11:45 -312.228546 0.007454 BFGS: 101 14:11:45 -312.228539 0.007700 BFGS: 102 14:11:46 -312.228537 0.007799 BFGS: 103 14:11:46 -312.228527 0.008264 BFGS: 104 14:11:46 -312.228517 0.008820 BFGS: 105 14:11:46 -312.228498 0.009823 BFGS: 106 14:11:46 -312.228473 0.011324 BFGS: 107 14:11:47 -312.228439 0.013646 BFGS: 108 14:11:47 -312.228408 0.016861 BFGS: 109 14:11:47 -312.228414 0.020433 BFGS: 110 14:11:47 -312.228533 0.021764 BFGS: 111 14:11:47 -312.228818 0.017655 BFGS: 112 14:11:48 -312.229129 0.007432 BFGS: 113 14:11:48 -312.229272 0.001099 BFGS: 114 14:11:48 -312.229294 0.000058 BFGS: 115 14:11:48 -312.229294 0.000014 BFGS: 116 14:11:48 -312.229294 0.000001 BFGS: 117 14:11:48 -312.229294 0.000001 BFGS: 118 14:11:49 -312.229294 0.000000 BFGS: 119 14:11:49 -312.229294 0.000000 Minimization converged after 119 steps. Maximum force component: 5.013451705469378e-09 eV/Angstrom Maximum stress component: 1.8162457685197586e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 8.77447442e-35] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 6.18985995e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.07856371e-01 0.00000000e+00 1.73936430e-36] [7.92143629e-01 0.00000000e+00 5.00000000e-01] [7.07856371e-01 5.00000000e-01 2.53457934e-36] [2.92143629e-01 5.00000000e-01 5.00000000e-01] [7.92143629e-01 9.52445589e-36 1.88078917e-37] [2.07856371e-01 0.00000000e+00 5.00000000e-01] [2.92143629e-01 5.00000000e-01 0.00000000e+00] [7.07856371e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.40360643e-01 4.88180531e-01] [1.00000000e+00 1.59639357e-01 9.88180531e-01] [1.00000000e+00 8.40360643e-01 1.18194691e-02] [1.00000000e+00 1.59639357e-01 5.11819469e-01] [5.00000000e-01 3.40360643e-01 4.88180531e-01] [5.00000000e-01 6.59639357e-01 9.88180531e-01] [5.00000000e-01 3.40360643e-01 1.18194691e-02] [5.00000000e-01 6.59639357e-01 5.11819469e-01] [1.66734495e-01 8.71254010e-01 2.50000000e-01] [8.33265505e-01 1.28745990e-01 7.50000000e-01] [8.33265505e-01 8.71254010e-01 2.50000000e-01] [1.66734495e-01 1.28745990e-01 7.50000000e-01] [6.66734495e-01 3.71254010e-01 2.50000000e-01] [3.33265505e-01 6.28745990e-01 7.50000000e-01] [3.33265505e-01 3.71254010e-01 2.50000000e-01] [6.66734495e-01 6.28745990e-01 7.50000000e-01] [8.43941894e-01 1.37008675e-01 5.65518595e-01] [1.56058106e-01 8.62991325e-01 6.55185952e-02] [1.56058106e-01 1.37008675e-01 9.34481405e-01] [8.43941894e-01 8.62991325e-01 4.34481405e-01] [3.43941894e-01 6.37008675e-01 5.65518595e-01] [6.56058106e-01 3.62991325e-01 6.55185952e-02] [6.56058106e-01 6.37008675e-01 9.34481405e-01] [3.43941894e-01 3.62991325e-01 4.34481405e-01] [1.56058106e-01 8.62991325e-01 4.34481405e-01] [8.43941894e-01 1.37008675e-01 9.34481405e-01] [8.43941894e-01 8.62991325e-01 6.55185952e-02] [1.56058106e-01 1.37008675e-01 5.65518595e-01] [6.56058106e-01 3.62991325e-01 4.34481405e-01] [3.43941894e-01 6.37008675e-01 9.34481405e-01] [3.43941894e-01 3.62991325e-01 6.55185952e-02] [6.56058106e-01 6.37008675e-01 5.65518595e-01]] cellpar = Cell([[9.791680755080266, -3.035060015717543e-36, 0.0], [1.3715944370915768e-35, 10.3716340004034, 0.0], [0.0, 0.0, 8.582397874006647]]) forces = [[-4.94353545e-28 -5.23633702e-28 -1.02908836e-27] [ 1.38495645e-63 1.04726740e-27 -8.66600724e-28] [-1.23588386e-28 -7.85450552e-28 -8.66600724e-28] [ 2.76991291e-63 2.09453481e-27 0.00000000e+00] [-1.38495645e-63 -1.04726740e-27 8.66600724e-28] [ 4.94353545e-28 5.23633702e-28 8.66600724e-28] [ 1.23588386e-28 1.57090110e-27 0.00000000e+00] [-1.23588386e-28 3.92725276e-28 3.24975271e-28] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 7.58969310e-10 -2.35252503e-46 0.00000000e+00] [-7.58969310e-10 2.35252503e-46 0.00000000e+00] [ 6.98172079e-46 5.27939242e-10 -4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 -4.41223120e-10] [ 6.98172079e-46 5.27939242e-10 4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 4.41223120e-10] [ 6.98172079e-46 5.27939242e-10 -4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 -4.41223120e-10] [ 6.98172079e-46 5.27939242e-10 4.41223120e-10] [-6.98172079e-46 -5.27939242e-10 4.41223120e-10] [ 3.32061212e-12 1.03576232e-10 0.00000000e+00] [-3.32061212e-12 -1.03576232e-10 0.00000000e+00] [-3.32061212e-12 1.03576232e-10 0.00000000e+00] [ 3.32061212e-12 -1.03576232e-10 0.00000000e+00] [ 3.32061212e-12 1.03576232e-10 -4.23144885e-31] [-3.32061212e-12 -1.03576232e-10 0.00000000e+00] [-3.32061212e-12 1.03576232e-10 0.00000000e+00] [ 3.32061212e-12 -1.03576232e-10 0.00000000e+00] [-4.36430249e-09 -5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 1.56259576e-09] [-4.36430249e-09 -5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 1.56259576e-09] [-4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 5.01345171e-09 1.56259576e-09] [-4.36430249e-09 -5.01345171e-09 1.56259576e-09] [-4.36430249e-09 5.01345171e-09 -1.56259576e-09] [ 4.36430249e-09 -5.01345171e-09 -1.56259576e-09]] stress = [-1.81624577e-10 3.42138802e-11 3.31169353e-12 0.00000000e+00 0.00000000e+00 2.90953592e-46] energy per atom = -6.408770332967137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0