element(s): ['O', 'V'] AFLOW prototype label: A2B_tI24_139_hi_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5565', '0.44910886', '0.65681971', '0.64946676', '0.20415423'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.65681971 0.65681971 0. ] [0.64946676 0. 0. ] [0.20415423 0.5 0. ]] spacegroup = 139 cell = [[8.5565, 0, 0], [0, 8.5565, 0], [0, 0, 3.8428]] ========================================= Step Time Energy fmax BFGS: 0 12:04:45 -143.135224 6.904441 BFGS: 1 12:04:46 -145.569197 2.841561 BFGS: 2 12:04:46 -145.891742 2.155514 BFGS: 3 12:04:46 -146.310820 2.272942 BFGS: 4 12:04:47 -146.748460 4.292892 BFGS: 5 12:04:47 -147.220508 4.739996 BFGS: 6 12:04:47 -147.694230 2.713901 BFGS: 7 12:04:48 -147.962030 1.336294 BFGS: 8 12:04:48 -148.134389 1.494589 BFGS: 9 12:04:48 -148.250783 1.573019 BFGS: 10 12:04:49 -148.347084 1.667235 BFGS: 11 12:04:49 -148.417025 2.191668 BFGS: 12 12:04:49 -148.488119 2.538506 BFGS: 13 12:04:50 -148.562356 2.715430 BFGS: 14 12:04:50 -148.638586 2.794509 BFGS: 15 12:04:50 -148.716036 2.829548 BFGS: 16 12:04:51 -148.794353 2.844067 BFGS: 17 12:04:51 -148.873436 2.849114 BFGS: 18 12:04:51 -148.953248 2.848272 BFGS: 19 12:04:52 -149.033739 2.842650 BFGS: 20 12:04:52 -149.114834 2.832610 BFGS: 21 12:04:52 -149.196444 2.818415 BFGS: 22 12:04:52 -149.278474 2.800344 BFGS: 23 12:04:53 -149.360834 2.778696 BFGS: 24 12:04:53 -149.443439 2.753757 BFGS: 25 12:04:53 -149.526211 2.725800 BFGS: 26 12:04:54 -149.609081 2.695070 BFGS: 27 12:04:54 -149.691985 2.661793 BFGS: 28 12:04:54 -149.774867 2.626173 BFGS: 29 12:04:54 -149.857676 2.588393 BFGS: 30 12:04:55 -149.940363 2.548616 BFGS: 31 12:04:55 -150.022885 2.506987 BFGS: 32 12:04:55 -150.105203 2.463635 BFGS: 33 12:04:56 -150.187276 2.418675 BFGS: 34 12:04:56 -150.269069 2.372211 BFGS: 35 12:04:56 -150.350547 2.324340 BFGS: 36 12:04:56 -150.431677 2.275149 BFGS: 37 12:04:57 -150.512424 2.224718 BFGS: 38 12:04:57 -150.592756 2.173116 BFGS: 39 12:04:57 -150.672640 2.120407 BFGS: 40 12:04:57 -150.752045 2.066647 BFGS: 41 12:04:58 -150.830936 2.011889 BFGS: 42 12:04:58 -150.909282 1.956179 BFGS: 43 12:04:58 -150.987050 1.899561 BFGS: 44 12:04:59 -151.064208 1.842075 BFGS: 45 12:04:59 -151.140722 1.783752 BFGS: 46 12:04:59 -151.216563 1.724623 BFGS: 47 12:05:00 -151.291700 1.664713 BFGS: 48 12:05:00 -151.366105 1.604052 BFGS: 49 12:05:01 -151.439752 1.542670 BFGS: 50 12:05:01 -151.512619 1.480594 BFGS: 51 12:05:01 -151.584687 1.417854 BFGS: 52 12:05:02 -151.655940 1.354506 BFGS: 53 12:05:02 -151.726435 1.285668 BFGS: 54 12:05:03 -151.795860 1.234673 BFGS: 55 12:05:03 -151.864882 1.237479 BFGS: 56 12:05:04 -151.932836 1.244905 BFGS: 57 12:05:04 -152.000144 1.251069 BFGS: 58 12:05:05 -152.066571 1.257366 BFGS: 59 12:05:05 -152.132344 1.262662 BFGS: 60 12:05:06 -152.197354 1.267929 BFGS: 61 12:05:06 -152.261790 1.272173 BFGS: 62 12:05:07 -152.325587 1.276415 BFGS: 63 12:05:07 -152.388953 1.279356 BFGS: 64 12:05:07 -152.451806 1.282636 BFGS: 65 12:05:08 -152.514450 1.283732 BFGS: 66 12:05:08 -152.576671 1.286628 BFGS: 67 12:05:09 -152.639066 1.283983 BFGS: 68 12:05:09 -152.700870 1.290115 BFGS: 69 12:05:10 -152.763830 1.273636 BFGS: 70 12:05:10 -152.824714 1.301424 BFGS: 71 12:05:11 -152.888846 1.244216 BFGS: 72 12:05:11 -152.949872 1.269374 BFGS: 73 12:05:12 -153.013163 1.237716 BFGS: 74 12:05:12 -153.076280 1.238870 BFGS: 75 12:05:13 -153.140923 1.216459 BFGS: 76 12:05:13 -153.206350 1.209616 BFGS: 77 12:05:14 -153.273362 1.185868 BFGS: 78 12:05:14 -153.341565 1.176667 BFGS: 79 12:05:14 -153.411665 1.146221 BFGS: 80 12:05:15 -153.483188 1.140830 BFGS: 81 12:05:15 -153.557099 1.107007 BFGS: 82 12:05:16 -153.632323 1.139334 BFGS: 83 12:05:16 -153.710598 1.348584 BFGS: 84 12:05:17 -153.789493 1.324660 BFGS: 85 12:05:17 -153.871797 1.569260 BFGS: 86 12:05:18 -153.955636 1.597946 BFGS: 87 12:05:18 -154.043137 1.776803 BFGS: 88 12:05:19 -154.133657 1.843119 BFGS: 89 12:05:19 -154.228150 1.998533 BFGS: 90 12:05:20 -154.322668 2.064121 BFGS: 91 12:05:20 -154.417348 2.203071 BFGS: 92 12:05:20 -154.512411 2.243319 BFGS: 93 12:05:21 -154.607750 2.387226 BFGS: 94 12:05:21 -154.703845 2.379167 BFGS: 95 12:05:22 -154.800029 2.562014 BFGS: 96 12:05:22 -154.897420 2.484970 BFGS: 97 12:05:22 -154.994387 2.710351 BFGS: 98 12:05:23 -155.093097 2.621180 BFGS: 99 12:05:23 -155.191514 2.795848 BFGS: 100 12:05:23 -155.291961 2.742685 BFGS: 101 12:05:24 -155.392634 2.849722 BFGS: 102 12:05:24 -155.495326 2.808356 BFGS: 103 12:05:24 -155.598444 2.871017 BFGS: 104 12:05:25 -155.703459 2.818526 BFGS: 105 12:05:25 -155.808694 2.851231 BFGS: 106 12:05:25 -155.915591 2.773716 BFGS: 107 12:05:25 -156.022017 2.786091 BFGS: 108 12:05:26 -156.129730 2.672201 BFGS: 109 12:05:26 -156.235639 2.675081 BFGS: 110 12:05:26 -156.342359 2.512623 BFGS: 111 12:05:27 -156.445146 2.520286 BFGS: 112 12:05:27 -156.548279 2.299646 BFGS: 113 12:05:27 -156.644717 2.320639 BFGS: 114 12:05:28 -156.740874 2.053633 BFGS: 115 12:05:28 -156.827972 2.068116 BFGS: 116 12:05:28 -156.913349 1.797949 BFGS: 117 12:05:29 -156.988808 1.773241 BFGS: 118 12:05:29 -157.060461 1.531590 BFGS: 119 12:05:30 -157.122562 1.464691 BFGS: 120 12:05:30 -157.179290 1.254208 BFGS: 121 12:05:31 -157.227400 1.161826 BFGS: 122 12:05:31 -157.269640 0.977068 BFGS: 123 12:05:32 -157.304501 0.875449 BFGS: 124 12:05:33 -157.333885 0.712199 BFGS: 125 12:05:33 -157.357305 0.612305 BFGS: 126 12:05:34 -157.376166 0.467773 BFGS: 127 12:05:34 -157.390527 0.376683 BFGS: 128 12:05:35 -157.401503 0.290002 BFGS: 129 12:05:36 -157.409441 0.347185 BFGS: 130 12:05:37 -157.415321 0.458142 BFGS: 131 12:05:37 -157.419687 0.540689 BFGS: 132 12:05:38 -157.423502 0.616038 BFGS: 133 12:05:39 -157.427287 0.654341 BFGS: 134 12:05:39 -157.432224 0.664714 BFGS: 135 12:05:40 -157.436904 0.637444 BFGS: 136 12:05:41 -157.442784 0.564851 BFGS: 137 12:05:41 -157.449066 0.353999 BFGS: 138 12:05:42 -157.452740 0.117440 BFGS: 139 12:05:43 -157.454579 0.051730 BFGS: 140 12:05:43 -157.455554 0.047865 BFGS: 141 12:05:44 -157.455744 0.039577 BFGS: 142 12:05:45 -157.455844 0.012826 BFGS: 143 12:05:45 -157.455870 0.009067 BFGS: 144 12:05:46 -157.455868 0.001931 BFGS: 145 12:05:47 -157.455867 0.000067 BFGS: 146 12:05:47 -157.455866 0.000015 BFGS: 147 12:05:48 -157.455866 0.000004 BFGS: 148 12:05:49 -157.455866 0.000001 BFGS: 149 12:05:50 -157.455866 0.000000 BFGS: 150 12:05:50 -157.455866 0.000000 BFGS: 151 12:05:51 -157.455866 0.000000 BFGS: 152 12:05:51 -157.455866 0.000000 Minimization converged after 152 steps. Maximum force component: 4.190318488276422e-09 eV/Angstrom Maximum stress component: 1.1018832591434528e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[6.39563711e-01 6.39563711e-01 0.00000000e+00] [3.60436289e-01 3.60436289e-01 9.41229691e-32] [3.60436289e-01 6.39563711e-01 0.00000000e+00] [6.39563711e-01 3.60436289e-01 9.41229691e-32] [1.39563711e-01 1.39563711e-01 5.00000000e-01] [8.60436289e-01 8.60436289e-01 5.00000000e-01] [8.60436289e-01 1.39563711e-01 5.00000000e-01] [1.39563711e-01 8.60436289e-01 5.00000000e-01] [6.80339255e-01 0.00000000e+00 4.50757415e-33] [3.19660745e-01 9.56743400e-36 0.00000000e+00] [1.07894365e-35 6.80339255e-01 9.41229691e-32] [1.73048447e-35 3.19660745e-01 9.41229691e-32] [1.80339255e-01 5.00000000e-01 5.00000000e-01] [8.19660745e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.80339255e-01 5.00000000e-01] [5.00000000e-01 8.19660745e-01 5.00000000e-01] [2.58847648e-01 5.00000000e-01 0.00000000e+00] [7.41152352e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.58847648e-01 0.00000000e+00] [5.00000000e-01 7.41152352e-01 9.41229691e-32] [7.58847648e-01 1.03801603e-16 5.00000000e-01] [2.41152352e-01 1.03801603e-16 5.00000000e-01] [0.00000000e+00 7.58847648e-01 5.00000000e-01] [1.90370309e-36 2.41152352e-01 5.00000000e-01]] cellpar = Cell([[10.213584540450979, -2.741526197860907e-35, -1.8554626448924718e-32], [-4.264380794299854e-35, 10.213584540450977, 8.582705766088478e-16], [1.176284375593189e-32, -1.7689472997582463e-15, 3.142939945163315]]) forces = [[-5.94606980e-10 -5.94606980e-10 -4.99661868e-26] [ 5.94606980e-10 5.94606980e-10 4.99661481e-26] [ 5.94606980e-10 -5.94606980e-10 -4.99661868e-26] [-5.94606980e-10 5.94606980e-10 4.99661674e-26] [-5.94606980e-10 -5.94606980e-10 -4.99661965e-26] [ 5.94606980e-10 5.94606980e-10 4.99661965e-26] [ 5.94606980e-10 -5.94606980e-10 -4.99661578e-26] [-5.94606980e-10 5.94606980e-10 4.99661578e-26] [-1.63962509e-09 4.31385916e-45 1.54958903e-31] [ 1.63962509e-09 2.51784298e-31 -7.74794516e-32] [-3.14730373e-31 -1.63962509e-09 -1.37781555e-25] [ 6.29460746e-32 1.63962509e-09 1.37781516e-25] [-1.63962509e-09 4.35746707e-45 7.74794516e-32] [ 1.63962509e-09 2.51784298e-31 -1.35589040e-31] [-1.73101705e-31 -1.63962509e-09 -1.37781322e-25] [-8.65508525e-32 1.63962509e-09 1.37781206e-25] [ 4.19031849e-09 -1.12476358e-44 -7.61239053e-42] [-4.19031849e-09 1.12748907e-44 -4.84246572e-32] [-1.74954382e-44 4.19031849e-09 3.52121757e-25] [ 1.74954382e-44 -4.19031849e-09 -3.52121791e-25] [ 4.19031849e-09 -1.12476358e-44 -7.61239053e-42] [-4.19031849e-09 1.12912437e-44 -7.74794516e-32] [-1.00713719e-30 4.19031849e-09 3.52121772e-25] [ 1.00713719e-30 -4.19031849e-09 -3.52121772e-25]] stress = [ 7.68742466e-11 7.68742466e-11 -1.10188326e-10 4.53665669e-26 -3.26762023e-43 5.85883714e-59] energy per atom = -6.489273380315933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0