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 16:07:44 -143.135224 6.904441 BFGS: 1 16:07:44 -145.569197 2.841561 BFGS: 2 16:07:44 -145.891742 2.155514 BFGS: 3 16:07:44 -146.310820 2.272942 BFGS: 4 16:07:44 -146.748460 4.292892 BFGS: 5 16:07:44 -147.220508 4.739996 BFGS: 6 16:07:44 -147.694230 2.713901 BFGS: 7 16:07:45 -147.962030 1.336294 BFGS: 8 16:07:45 -148.134389 1.494589 BFGS: 9 16:07:45 -148.250783 1.573019 BFGS: 10 16:07:45 -148.347084 1.667235 BFGS: 11 16:07:45 -148.417025 2.191668 BFGS: 12 16:07:45 -148.488119 2.538506 BFGS: 13 16:07:45 -148.562356 2.715430 BFGS: 14 16:07:45 -148.638586 2.794509 BFGS: 15 16:07:45 -148.716036 2.829548 BFGS: 16 16:07:45 -148.794353 2.844067 BFGS: 17 16:07:45 -148.873436 2.849114 BFGS: 18 16:07:45 -148.953248 2.848272 BFGS: 19 16:07:46 -149.033739 2.842650 BFGS: 20 16:07:46 -149.114834 2.832610 BFGS: 21 16:07:46 -149.196444 2.818415 BFGS: 22 16:07:46 -149.278474 2.800344 BFGS: 23 16:07:46 -149.360834 2.778696 BFGS: 24 16:07:46 -149.443439 2.753757 BFGS: 25 16:07:46 -149.526211 2.725800 BFGS: 26 16:07:46 -149.609081 2.695070 BFGS: 27 16:07:46 -149.691985 2.661793 BFGS: 28 16:07:47 -149.774867 2.626173 BFGS: 29 16:07:47 -149.857676 2.588393 BFGS: 30 16:07:47 -149.940363 2.548616 BFGS: 31 16:07:47 -150.022885 2.506987 BFGS: 32 16:07:47 -150.105203 2.463635 BFGS: 33 16:07:47 -150.187276 2.418675 BFGS: 34 16:07:47 -150.269069 2.372211 BFGS: 35 16:07:47 -150.350547 2.324340 BFGS: 36 16:07:47 -150.431677 2.275149 BFGS: 37 16:07:47 -150.512424 2.224718 BFGS: 38 16:07:47 -150.592756 2.173116 BFGS: 39 16:07:47 -150.672640 2.120407 BFGS: 40 16:07:48 -150.752045 2.066647 BFGS: 41 16:07:48 -150.830936 2.011889 BFGS: 42 16:07:48 -150.909282 1.956179 BFGS: 43 16:07:48 -150.987050 1.899561 BFGS: 44 16:07:48 -151.064208 1.842075 BFGS: 45 16:07:48 -151.140722 1.783752 BFGS: 46 16:07:48 -151.216563 1.724623 BFGS: 47 16:07:48 -151.291700 1.664713 BFGS: 48 16:07:48 -151.366105 1.604052 BFGS: 49 16:07:48 -151.439752 1.542670 BFGS: 50 16:07:48 -151.512619 1.480594 BFGS: 51 16:07:48 -151.584687 1.417854 BFGS: 52 16:07:49 -151.655940 1.354506 BFGS: 53 16:07:49 -151.726435 1.285668 BFGS: 54 16:07:49 -151.795860 1.234673 BFGS: 55 16:07:49 -151.864882 1.237479 BFGS: 56 16:07:49 -151.932836 1.244905 BFGS: 57 16:07:49 -152.000144 1.251069 BFGS: 58 16:07:49 -152.066571 1.257366 BFGS: 59 16:07:49 -152.132344 1.262662 BFGS: 60 16:07:49 -152.197354 1.267929 BFGS: 61 16:07:49 -152.261790 1.272173 BFGS: 62 16:07:50 -152.325587 1.276415 BFGS: 63 16:07:50 -152.388953 1.279356 BFGS: 64 16:07:50 -152.451806 1.282636 BFGS: 65 16:07:50 -152.514450 1.283732 BFGS: 66 16:07:50 -152.576671 1.286628 BFGS: 67 16:07:50 -152.639066 1.283983 BFGS: 68 16:07:50 -152.700870 1.290115 BFGS: 69 16:07:50 -152.763830 1.273636 BFGS: 70 16:07:50 -152.824714 1.301424 BFGS: 71 16:07:50 -152.888846 1.244216 BFGS: 72 16:07:50 -152.949872 1.269374 BFGS: 73 16:07:50 -153.013163 1.237716 BFGS: 74 16:07:50 -153.076280 1.238870 BFGS: 75 16:07:50 -153.140923 1.216459 BFGS: 76 16:07:50 -153.206350 1.209616 BFGS: 77 16:07:50 -153.273362 1.185868 BFGS: 78 16:07:50 -153.341565 1.176667 BFGS: 79 16:07:50 -153.411665 1.146221 BFGS: 80 16:07:50 -153.483188 1.140830 BFGS: 81 16:07:50 -153.557099 1.107007 BFGS: 82 16:07:51 -153.632323 1.139334 BFGS: 83 16:07:51 -153.710598 1.348584 BFGS: 84 16:07:51 -153.789493 1.324660 BFGS: 85 16:07:51 -153.871797 1.569260 BFGS: 86 16:07:51 -153.955636 1.597946 BFGS: 87 16:07:51 -154.043137 1.776803 BFGS: 88 16:07:51 -154.133657 1.843119 BFGS: 89 16:07:51 -154.228150 1.998533 BFGS: 90 16:07:51 -154.322668 2.064121 BFGS: 91 16:07:51 -154.417348 2.203071 BFGS: 92 16:07:51 -154.512411 2.243319 BFGS: 93 16:07:51 -154.607750 2.387226 BFGS: 94 16:07:51 -154.703845 2.379167 BFGS: 95 16:07:51 -154.800029 2.562014 BFGS: 96 16:07:51 -154.897420 2.484970 BFGS: 97 16:07:51 -154.994387 2.710351 BFGS: 98 16:07:51 -155.093097 2.621180 BFGS: 99 16:07:51 -155.191514 2.795848 BFGS: 100 16:07:51 -155.291961 2.742685 BFGS: 101 16:07:51 -155.392634 2.849722 BFGS: 102 16:07:51 -155.495326 2.808356 BFGS: 103 16:07:51 -155.598444 2.871017 BFGS: 104 16:07:51 -155.703459 2.818526 BFGS: 105 16:07:51 -155.808694 2.851231 BFGS: 106 16:07:52 -155.915591 2.773716 BFGS: 107 16:07:52 -156.022017 2.786091 BFGS: 108 16:07:52 -156.129730 2.672201 BFGS: 109 16:07:52 -156.235639 2.675081 BFGS: 110 16:07:52 -156.342359 2.512623 BFGS: 111 16:07:52 -156.445146 2.520286 BFGS: 112 16:07:52 -156.548279 2.299646 BFGS: 113 16:07:52 -156.644717 2.320639 BFGS: 114 16:07:52 -156.740874 2.053633 BFGS: 115 16:07:52 -156.827972 2.068116 BFGS: 116 16:07:52 -156.913349 1.797949 BFGS: 117 16:07:52 -156.988808 1.773241 BFGS: 118 16:07:52 -157.060461 1.531590 BFGS: 119 16:07:52 -157.122562 1.464691 BFGS: 120 16:07:52 -157.179290 1.254208 BFGS: 121 16:07:52 -157.227400 1.161826 BFGS: 122 16:07:52 -157.269640 0.977068 BFGS: 123 16:07:52 -157.304501 0.875449 BFGS: 124 16:07:52 -157.333885 0.712199 BFGS: 125 16:07:52 -157.357305 0.612305 BFGS: 126 16:07:52 -157.376166 0.467773 BFGS: 127 16:07:52 -157.390527 0.376683 BFGS: 128 16:07:52 -157.401503 0.290002 BFGS: 129 16:07:53 -157.409441 0.347185 BFGS: 130 16:07:53 -157.415321 0.458142 BFGS: 131 16:07:53 -157.419687 0.540689 BFGS: 132 16:07:53 -157.423502 0.616038 BFGS: 133 16:07:53 -157.427287 0.654341 BFGS: 134 16:07:53 -157.432224 0.664714 BFGS: 135 16:07:53 -157.436904 0.637444 BFGS: 136 16:07:53 -157.442784 0.564851 BFGS: 137 16:07:53 -157.449066 0.353999 BFGS: 138 16:07:53 -157.452740 0.117440 BFGS: 139 16:07:53 -157.454579 0.051730 BFGS: 140 16:07:53 -157.455554 0.047865 BFGS: 141 16:07:53 -157.455744 0.039577 BFGS: 142 16:07:53 -157.455844 0.012826 BFGS: 143 16:07:53 -157.455870 0.009067 BFGS: 144 16:07:53 -157.455868 0.001931 BFGS: 145 16:07:53 -157.455867 0.000067 BFGS: 146 16:07:53 -157.455866 0.000015 BFGS: 147 16:07:53 -157.455866 0.000004 BFGS: 148 16:07:53 -157.455866 0.000001 BFGS: 149 16:07:53 -157.455866 0.000000 BFGS: 150 16:07:53 -157.455866 0.000000 BFGS: 151 16:07:53 -157.455866 0.000000 BFGS: 152 16:07:53 -157.455866 0.000000 Minimization converged after 152 steps. Maximum force component: 4.190555744062861e-09 eV/Angstrom Maximum stress component: 1.1017826229539586e-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 6.27486461e-32] [3.60436289e-01 3.60436289e-01 4.70614846e-32] [3.60436289e-01 6.39563711e-01 3.13743230e-32] [6.39563711e-01 3.60436289e-01 1.56871615e-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 4.93689472e-36 0.00000000e+00] [3.19660745e-01 1.77811676e-36 5.93501220e-34] [0.00000000e+00 6.80339255e-01 2.19620261e-31] [4.69736427e-36 3.19660745e-01 0.00000000e+00] [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 6.27486461e-32] [7.41152352e-01 5.00000000e-01 3.13743230e-32] [5.00000000e-01 2.58847648e-01 2.35307423e-32] [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] [1.23109467e-36 7.58847648e-01 5.00000000e-01] [0.00000000e+00 2.41152352e-01 5.00000000e-01]] cellpar = Cell([[10.213584540450986, 4.0440985268285024e-36, -1.5195567720402997e-31], [-1.3477674724663957e-36, 10.213584540450984, 8.516011213987076e-16], [4.7185240368483815e-32, -1.786897899714056e-15, 3.142939945163315]]) forces = [[-5.94676242e-10 -5.94676242e-10 -4.95836311e-26] [ 5.94676242e-10 5.94676242e-10 4.95836311e-26] [ 5.94676242e-10 -5.94676242e-10 -4.95836457e-26] [-5.94676242e-10 5.94676242e-10 4.95836457e-26] [-5.94676242e-10 -5.94676242e-10 -4.95836360e-26] [ 5.94676242e-10 5.94676242e-10 4.95836650e-26] [ 5.94676242e-10 -5.94676242e-10 -4.95836505e-26] [-5.94676242e-10 5.94676242e-10 4.95836457e-26] [-1.63949919e-09 3.14730373e-32 2.43921452e-41] [ 1.63949919e-09 -6.29460746e-32 -2.43921478e-41] [-1.88838224e-31 -1.63949919e-09 -1.36700229e-25] [-2.16345561e-46 1.63949919e-09 1.36700229e-25] [-1.63949919e-09 1.10155631e-31 1.93698629e-32] [ 1.63949919e-09 -3.14730373e-32 -9.68493147e-33] [ 1.25892149e-31 -1.63949919e-09 -1.36700268e-25] [ 6.29460746e-32 1.63949919e-09 1.36700229e-25] [ 4.19055574e-09 2.01427439e-30 -1.93698629e-31] [-4.19055574e-09 -2.01427439e-30 6.23460860e-41] [-5.52978702e-46 4.19055574e-09 3.49405321e-25] [ 5.52978702e-46 -4.19055574e-09 -3.49405282e-25] [ 4.19055574e-09 1.74736361e-45 -1.54958903e-31] [-4.19055574e-09 -1.65926274e-45 6.23462540e-41] [-5.52978702e-46 4.19055574e-09 3.49405670e-25] [ 5.52978702e-46 -4.19055574e-09 -3.49405360e-25]] stress = [ 7.68895559e-11 7.68895559e-11 -1.10178262e-10 1.70729080e-26 4.60773437e-33 -2.64563031e-63] energy per atom = -6.489273380315965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0