element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 17:19:37 -135.628789 0.358809 BFGS: 1 17:19:37 -135.658068 0.255175 BFGS: 2 17:19:38 -135.707733 0.174076 BFGS: 3 17:19:38 -135.715381 0.169430 BFGS: 4 17:19:39 -135.742942 0.217223 BFGS: 5 17:19:40 -135.755303 0.226236 BFGS: 6 17:19:40 -135.780694 0.216886 BFGS: 7 17:19:41 -135.811471 0.252049 BFGS: 8 17:19:41 -135.841621 0.251577 BFGS: 9 17:19:42 -135.869454 0.202140 BFGS: 10 17:19:42 -135.891866 0.146162 BFGS: 11 17:19:43 -135.905762 0.108669 BFGS: 12 17:19:43 -135.910029 0.079906 BFGS: 13 17:19:43 -135.915858 0.077238 BFGS: 14 17:19:44 -135.919604 0.079401 BFGS: 15 17:19:45 -135.924175 0.081310 BFGS: 16 17:19:46 -135.928529 0.070218 BFGS: 17 17:19:47 -135.931648 0.070908 BFGS: 18 17:19:47 -135.933717 0.068995 BFGS: 19 17:19:48 -135.936188 0.063312 BFGS: 20 17:19:49 -135.940374 0.081170 BFGS: 21 17:19:49 -135.946721 0.083266 BFGS: 22 17:19:50 -135.952760 0.072392 BFGS: 23 17:19:50 -135.955824 0.057701 BFGS: 24 17:19:51 -135.957080 0.042191 BFGS: 25 17:19:51 -135.957972 0.040232 BFGS: 26 17:19:52 -135.959402 0.056242 BFGS: 27 17:19:52 -135.961827 0.074080 BFGS: 28 17:19:53 -135.965824 0.086755 BFGS: 29 17:19:53 -135.970039 0.083372 BFGS: 30 17:19:53 -135.974772 0.070910 BFGS: 31 17:19:54 -135.979861 0.065737 BFGS: 32 17:19:54 -135.983459 0.075741 BFGS: 33 17:19:55 -135.986258 0.080193 BFGS: 34 17:19:55 -135.990399 0.087552 BFGS: 35 17:19:56 -135.997442 0.091618 BFGS: 36 17:19:56 -136.005379 0.084359 BFGS: 37 17:19:57 -136.011934 0.074348 BFGS: 38 17:19:57 -136.017610 0.065518 BFGS: 39 17:19:57 -136.022392 0.055014 BFGS: 40 17:19:58 -136.026228 0.044244 BFGS: 41 17:19:58 -136.029103 0.039622 BFGS: 42 17:19:59 -136.031052 0.035295 BFGS: 43 17:20:00 -136.032186 0.030994 BFGS: 44 17:20:01 -136.032770 0.032842 BFGS: 45 17:20:01 -136.033439 0.033602 BFGS: 46 17:20:02 -136.035215 0.040466 BFGS: 47 17:20:02 -136.037764 0.049326 BFGS: 48 17:20:03 -136.041169 0.053837 BFGS: 49 17:20:04 -136.045340 0.051873 BFGS: 50 17:20:04 -136.049820 0.038808 BFGS: 51 17:20:05 -136.052223 0.017115 BFGS: 52 17:20:05 -136.052676 0.015965 BFGS: 53 17:20:05 -136.052943 0.014076 BFGS: 54 17:20:06 -136.053051 0.013090 BFGS: 55 17:20:06 -136.053255 0.012532 BFGS: 56 17:20:07 -136.053573 0.013950 BFGS: 57 17:20:07 -136.054057 0.015146 BFGS: 58 17:20:08 -136.054432 0.014790 BFGS: 59 17:20:08 -136.054540 0.013388 BFGS: 60 17:20:08 -136.054554 0.012503 BFGS: 61 17:20:08 -136.054577 0.011892 BFGS: 62 17:20:09 -136.054660 0.010945 BFGS: 63 17:20:09 -136.054888 0.011114 BFGS: 64 17:20:10 -136.055411 0.014108 BFGS: 65 17:20:10 -136.056256 0.013224 BFGS: 66 17:20:11 -136.057081 0.009839 BFGS: 67 17:20:11 -136.057460 0.012450 BFGS: 68 17:20:12 -136.057519 0.013341 BFGS: 69 17:20:12 -136.057528 0.013452 BFGS: 70 17:20:13 -136.057546 0.013548 BFGS: 71 17:20:13 -136.057587 0.013643 BFGS: 72 17:20:14 -136.057698 0.013742 BFGS: 73 17:20:14 -136.057981 0.013781 BFGS: 74 17:20:14 -136.058609 0.015029 BFGS: 75 17:20:15 -136.059212 0.017275 BFGS: 76 17:20:15 -136.059837 0.018425 BFGS: 77 17:20:16 -136.060478 0.018971 BFGS: 78 17:20:16 -136.061128 0.019137 BFGS: 79 17:20:16 -136.061780 0.019045 BFGS: 80 17:20:17 -136.062428 0.018769 BFGS: 81 17:20:17 -136.063067 0.018360 BFGS: 82 17:20:18 -136.063693 0.017854 BFGS: 83 17:20:18 -136.064304 0.017277 BFGS: 84 17:20:19 -136.064897 0.016722 BFGS: 85 17:20:19 -136.065469 0.016159 BFGS: 86 17:20:19 -136.066020 0.015568 BFGS: 87 17:20:20 -136.066549 0.014954 BFGS: 88 17:20:20 -136.067055 0.014324 BFGS: 89 17:20:21 -136.067538 0.013680 BFGS: 90 17:20:21 -136.067997 0.013026 BFGS: 91 17:20:21 -136.068432 0.012364 BFGS: 92 17:20:22 -136.068842 0.011693 BFGS: 93 17:20:22 -136.069228 0.011015 BFGS: 94 17:20:22 -136.069589 0.010329 BFGS: 95 17:20:22 -136.069925 0.009636 BFGS: 96 17:20:22 -136.070236 0.008934 BFGS: 97 17:20:22 -136.070522 0.008224 BFGS: 98 17:20:22 -136.070783 0.007504 BFGS: 99 17:20:22 -136.071018 0.006773 BFGS: 100 17:20:22 -136.071226 0.006031 BFGS: 101 17:20:23 -136.071409 0.005275 BFGS: 102 17:20:24 -136.071566 0.004503 BFGS: 103 17:20:24 -136.071695 0.003711 BFGS: 104 17:20:25 -136.071798 0.002895 BFGS: 105 17:20:25 -136.071873 0.002046 BFGS: 106 17:20:26 -136.071920 0.001148 BFGS: 107 17:20:27 -136.071939 0.000197 BFGS: 108 17:20:27 -136.071940 0.000095 BFGS: 109 17:20:28 -136.071940 0.000045 BFGS: 110 17:20:28 -136.071940 0.000021 BFGS: 111 17:20:28 -136.071940 0.000002 BFGS: 112 17:20:28 -136.071940 0.000001 BFGS: 113 17:20:29 -136.071940 0.000000 BFGS: 114 17:20:30 -136.071940 0.000000 BFGS: 115 17:20:30 -136.071940 0.000000 BFGS: 116 17:20:31 -136.071940 0.000000 Minimization converged after 116 steps. Maximum force component: 4.279011373304241e-09 eV/Angstrom Maximum stress component: 9.397169933786984e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00723781 0.33413397 0.17968167] [0.99276219 0.66586603 0.67968167] [0.16586603 0.50723781 0.42968167] [0.83413397 0.49276219 0.92968167] [0.49276219 0.83413397 0.07031833] [0.50723781 0.16586603 0.57031833] [0.33413397 0.00723781 0.82031833] [0.66586603 0.99276219 0.32031833] [0.12670579 0.15927815 0.26636376] [0.87329421 0.84072185 0.76636376] [0.34072185 0.62670579 0.51636376] [0.65927815 0.37329421 0.01636376] [0.37329421 0.65927815 0.98363624] [0.62670579 0.34072185 0.48363624] [0.15927815 0.12670579 0.73363624] [0.84072185 0.87329421 0.23363624] [0.30515232 0.35628477 0.10204474] [0.69484768 0.64371523 0.60204474] [0.14371523 0.80515232 0.35204474] [0.85628477 0.19484768 0.85204474] [0.19484768 0.85628477 0.14795526] [0.80515232 0.14371523 0.64795526] [0.35628477 0.30515232 0.89795526] [0.64371523 0.69484768 0.39795526] [0.39449701 0.39449701 0. ] [0.60550299 0.60550299 0.5 ] [0.10550299 0.89449701 0.25 ] [0.89449701 0.10550299 0.75 ] [0.12442371 0.30668424 0.25329835] [0.87557629 0.69331576 0.75329835] [0.19331576 0.62442371 0.50329835] [0.80668424 0.37557629 0.00329835] [0.37557629 0.80668424 0.99670165] [0.62442371 0.19331576 0.49670165] [0.30668424 0.12442371 0.74670165] [0.69331576 0.87557629 0.24670165]] cellpar = Cell([[6.720752325708411, 2.610652704646457e-36, -5.287063983870384e-39], [2.6749551436554856e-36, 6.72075232570841, -8.688255109164138e-19], [-8.007221174014903e-38, -8.618168490119532e-19, 7.56162876917119]]) forces = [[ 2.96003708e-09 -2.12958412e-09 1.47593365e-09] [-2.96003708e-09 2.12958412e-09 1.47593365e-09] [ 2.12958412e-09 2.96003708e-09 1.47593365e-09] [-2.12958412e-09 -2.96003708e-09 1.47593365e-09] [-2.96003708e-09 -2.12958412e-09 -1.47593365e-09] [ 2.96003708e-09 2.12958412e-09 -1.47593365e-09] [-2.12958412e-09 2.96003708e-09 -1.47593365e-09] [ 2.12958412e-09 -2.96003708e-09 -1.47593365e-09] [-2.17061349e-10 -2.09524295e-10 3.82954445e-10] [ 2.17061349e-10 2.09524295e-10 3.82954445e-10] [ 2.09524295e-10 -2.17061349e-10 3.82954445e-10] [-2.09524295e-10 2.17061349e-10 3.82954445e-10] [ 2.17061349e-10 -2.09524295e-10 -3.82954445e-10] [-2.17061349e-10 2.09524295e-10 -3.82954445e-10] [-2.09524295e-10 -2.17061349e-10 -3.82954445e-10] [ 2.09524295e-10 2.17061349e-10 -3.82954445e-10] [-3.30065634e-09 1.08947965e-10 2.50698128e-09] [ 3.30065634e-09 -1.08947965e-10 2.50698128e-09] [-1.08947965e-10 -3.30065634e-09 2.50698128e-09] [ 1.08947965e-10 3.30065634e-09 2.50698128e-09] [ 3.30065634e-09 1.08947965e-10 -2.50698128e-09] [-3.30065634e-09 -1.08947965e-10 -2.50698128e-09] [ 1.08947965e-10 -3.30065634e-09 -2.50698128e-09] [-1.08947965e-10 3.30065634e-09 -2.50698128e-09] [-2.01366843e-09 -2.01366843e-09 2.57334525e-28] [ 2.01366843e-09 2.01366843e-09 -2.58825794e-28] [ 2.01366843e-09 -2.01366843e-09 2.59012202e-28] [-2.01366843e-09 2.01366843e-09 -2.58825794e-28] [ 8.48326321e-10 4.27901137e-09 -4.06224965e-09] [-8.48326321e-10 -4.27901137e-09 -4.06224965e-09] [-4.27901137e-09 8.48326321e-10 -4.06224965e-09] [ 4.27901137e-09 -8.48326321e-10 -4.06224965e-09] [-8.48326321e-10 4.27901137e-09 4.06224965e-09] [ 8.48326321e-10 -4.27901137e-09 4.06224965e-09] [ 4.27901137e-09 8.48326321e-10 4.06224965e-09] [-4.27901137e-09 -8.48326321e-10 4.06224965e-09]] stress = [ 4.71103965e-11 4.71103965e-11 9.39716993e-11 -3.84836704e-30 7.76134868e-33 -1.68203378e-50] energy per atom = -3.743561915740452 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0