element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 15:31:03 -10.550628 3.465633 BFGS: 1 15:31:03 -10.346665 5.143683 BFGS: 2 15:31:03 -10.691126 0.191531 BFGS: 3 15:31:03 -10.691650 0.032399 BFGS: 4 15:31:03 -10.691694 0.032292 BFGS: 5 15:31:03 -10.695083 0.089704 BFGS: 6 15:31:03 -10.697146 0.124890 BFGS: 7 15:31:03 -10.698268 0.093187 BFGS: 8 15:31:03 -10.698521 0.027935 BFGS: 9 15:31:03 -10.698537 0.004994 BFGS: 10 15:31:03 -10.698538 0.005061 BFGS: 11 15:31:03 -10.698540 0.006645 BFGS: 12 15:31:03 -10.698546 0.014678 BFGS: 13 15:31:03 -10.698561 0.027846 BFGS: 14 15:31:03 -10.698597 0.047302 BFGS: 15 15:31:03 -10.698673 0.072962 BFGS: 16 15:31:03 -10.698792 0.094338 BFGS: 17 15:31:03 -10.698955 0.087676 BFGS: 18 15:31:03 -10.699115 0.026711 BFGS: 19 15:31:03 -10.699129 0.002144 BFGS: 20 15:31:03 -10.699129 0.002461 BFGS: 21 15:31:03 -10.699130 0.002272 BFGS: 22 15:31:03 -10.699131 0.001866 BFGS: 23 15:31:03 -10.699132 0.003268 BFGS: 24 15:31:03 -10.699137 0.005968 BFGS: 25 15:31:03 -10.699148 0.009398 BFGS: 26 15:31:03 -10.699168 0.013244 BFGS: 27 15:31:03 -10.699192 0.015301 BFGS: 28 15:31:03 -10.699210 0.009868 BFGS: 29 15:31:03 -10.699215 0.000786 BFGS: 30 15:31:03 -10.699216 0.000645 BFGS: 31 15:31:03 -10.699216 0.000632 BFGS: 32 15:31:03 -10.699216 0.000623 BFGS: 33 15:31:03 -10.699216 0.000660 BFGS: 34 15:31:03 -10.699216 0.000750 BFGS: 35 15:31:03 -10.699217 0.001108 BFGS: 36 15:31:03 -10.699218 0.001654 BFGS: 37 15:31:03 -10.699220 0.001799 BFGS: 38 15:31:03 -10.699224 0.000801 BFGS: 39 15:31:03 -10.699228 0.000971 BFGS: 40 15:31:03 -10.699229 0.001791 BFGS: 41 15:31:03 -10.699229 0.000449 BFGS: 42 15:31:03 -10.699229 0.000515 BFGS: 43 15:31:03 -10.699229 0.000315 BFGS: 44 15:31:03 -10.699229 0.000664 BFGS: 45 15:31:03 -10.699229 0.001472 BFGS: 46 15:31:03 -10.699230 0.002662 BFGS: 47 15:31:03 -10.699230 0.004380 BFGS: 48 15:31:03 -10.699231 0.006165 BFGS: 49 15:31:03 -10.699232 0.006668 BFGS: 50 15:31:03 -10.699233 0.004646 BFGS: 51 15:31:03 -10.699234 0.001867 BFGS: 52 15:31:03 -10.699234 0.000398 BFGS: 53 15:31:03 -10.699234 0.000039 BFGS: 54 15:31:03 -10.699234 0.000004 BFGS: 55 15:31:03 -10.699234 0.000008 BFGS: 56 15:31:03 -10.699234 0.000004 BFGS: 57 15:31:03 -10.699234 0.000000 Minimization converged after 57 steps. Maximum force component: 2.930699414517867e-09 eV/Angstrom Maximum stress component: 1.6784540192180232e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.83105390e-02 4.09501707e-34 1.47465807e-01] [9.01689461e-01 2.45701024e-33 8.52534193e-01] [5.98310539e-01 5.00000000e-01 1.47465807e-01] [4.01689461e-01 5.00000000e-01 8.52534193e-01]] cellpar = Cell([[6.515200084469446, -1.1634538822847272e-17, -0.14506182562132483], [-7.19037097655144e-18, 3.762484814111755, 1.3117898167810164e-17], [-4.25348055492995, 2.0541875091726495e-17, 4.138284406078707]]) forces = [[-1.11874186e-09 1.13011789e-26 2.93069941e-09] [ 1.11874186e-09 -1.13011789e-26 -2.93069941e-09] [-1.11874186e-09 1.13011789e-26 2.93069941e-09] [ 1.11874186e-09 -1.13011789e-26 -2.93069941e-09]] stress = [-1.67845402e-10 2.85540231e-11 -7.48832166e-11 -1.38022244e-28 -8.09033823e-11 -3.08847927e-28] energy per atom = -2.5876753832284836 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 15:31:04 -9.711792 3.822120 BFGS: 1 15:31:04 -9.593351 4.750898 BFGS: 2 15:31:04 -9.898350 0.688593 BFGS: 3 15:31:04 -9.915856 0.621846 BFGS: 4 15:31:05 -9.993032 0.854022 BFGS: 5 15:31:05 -10.063890 1.187518 BFGS: 6 15:31:05 -10.131727 1.323962 BFGS: 7 15:31:05 -10.196802 1.330739 BFGS: 8 15:31:05 -10.256972 1.250356 BFGS: 9 15:31:05 -10.311680 1.116083 BFGS: 10 15:31:05 -10.360583 0.953419 BFGS: 11 15:31:05 -10.403712 0.779815 BFGS: 12 15:31:05 -10.441370 0.606753 BFGS: 13 15:31:05 -10.474016 0.441619 BFGS: 14 15:31:05 -10.502175 0.289112 BFGS: 15 15:31:05 -10.526380 0.166860 BFGS: 16 15:31:05 -10.547136 0.145772 BFGS: 17 15:31:05 -10.564907 0.155578 BFGS: 18 15:31:05 -10.580105 0.170518 BFGS: 19 15:31:05 -10.593087 0.214800 BFGS: 20 15:31:05 -10.604158 0.260457 BFGS: 21 15:31:05 -10.613573 0.288959 BFGS: 22 15:31:05 -10.621544 0.301660 BFGS: 23 15:31:05 -10.628248 0.300289 BFGS: 24 15:31:05 -10.633828 0.286903 BFGS: 25 15:31:05 -10.638407 0.263808 BFGS: 26 15:31:05 -10.642093 0.233431 BFGS: 27 15:31:05 -10.644981 0.198152 BFGS: 28 15:31:05 -10.647159 0.160105 BFGS: 29 15:31:05 -10.648711 0.120973 BFGS: 30 15:31:05 -10.649715 0.081744 BFGS: 31 15:31:05 -10.650245 0.042247 BFGS: 32 15:31:05 -10.650370 0.011575 BFGS: 33 15:31:05 -10.650377 0.011198 BFGS: 34 15:31:05 -10.650381 0.011322 BFGS: 35 15:31:05 -10.650397 0.018185 BFGS: 36 15:31:05 -10.650433 0.037931 BFGS: 37 15:31:05 -10.650527 0.068195 BFGS: 38 15:31:05 -10.650742 0.104810 BFGS: 39 15:31:05 -10.651155 0.132113 BFGS: 40 15:31:05 -10.651503 0.127532 BFGS: 41 15:31:05 -10.651769 0.104623 BFGS: 42 15:31:05 -10.651960 0.056102 BFGS: 43 15:31:05 -10.652022 0.015665 BFGS: 44 15:31:05 -10.652039 0.010987 BFGS: 45 15:31:05 -10.652048 0.011533 BFGS: 46 15:31:05 -10.652097 0.011281 BFGS: 47 15:31:05 -10.652201 0.007873 BFGS: 48 15:31:05 -10.652512 0.057183 BFGS: 49 15:31:05 -10.652797 0.293367 BFGS: 50 15:31:05 -10.653678 0.147898 BFGS: 51 15:31:05 -10.654363 0.124056 BFGS: 52 15:31:05 -10.655086 0.135979 BFGS: 53 15:31:05 -10.655849 0.165327 BFGS: 54 15:31:05 -10.656647 0.193884 BFGS: 55 15:31:05 -10.657457 0.213545 BFGS: 56 15:31:05 -10.658266 0.225146 BFGS: 57 15:31:05 -10.659067 0.232623 BFGS: 58 15:31:05 -10.659866 0.235860 BFGS: 59 15:31:05 -10.660660 0.239085 BFGS: 60 15:31:05 -10.661468 0.232845 BFGS: 61 15:31:05 -10.662239 0.254024 BFGS: 62 15:31:05 -10.663103 0.173600 BFGS: 63 15:31:05 -10.663822 0.230201 BFGS: 64 15:31:05 -10.664595 0.237078 BFGS: 65 15:31:05 -10.665394 0.242721 BFGS: 66 15:31:05 -10.666224 0.244486 BFGS: 67 15:31:05 -10.667090 0.244043 BFGS: 68 15:31:05 -10.667995 0.241461 BFGS: 69 15:31:05 -10.668943 0.237414 BFGS: 70 15:31:05 -10.669934 0.231820 BFGS: 71 15:31:05 -10.670969 0.225219 BFGS: 72 15:31:05 -10.672049 0.217068 BFGS: 73 15:31:05 -10.673173 0.208663 BFGS: 74 15:31:05 -10.674332 0.196990 BFGS: 75 15:31:05 -10.675545 0.191164 BFGS: 76 15:31:05 -10.676718 0.159329 BFGS: 77 15:31:05 -10.678126 0.224524 BFGS: 78 15:31:05 -10.679180 0.158241 BFGS: 79 15:31:06 -10.680370 0.141986 BFGS: 80 15:31:06 -10.681521 0.117003 BFGS: 81 15:31:06 -10.682684 0.105979 BFGS: 82 15:31:06 -10.683704 0.081658 BFGS: 83 15:31:06 -10.684680 0.136736 BFGS: 84 15:31:06 -10.685010 0.022424 BFGS: 85 15:31:06 -10.685354 0.159308 BFGS: 86 15:31:06 -10.685588 0.072913 BFGS: 87 15:31:06 -10.686065 0.054431 BFGS: 88 15:31:06 -10.686467 0.163011 BFGS: 89 15:31:06 -10.687054 0.243966 BFGS: 90 15:31:06 -10.687866 0.237953 BFGS: 91 15:31:06 -10.688724 0.147966 BFGS: 92 15:31:06 -10.689309 0.094977 BFGS: 93 15:31:06 -10.689813 0.089520 BFGS: 94 15:31:06 -10.690273 0.094539 BFGS: 95 15:31:06 -10.690685 0.080990 BFGS: 96 15:31:06 -10.691034 0.089832 BFGS: 97 15:31:06 -10.691324 0.048197 BFGS: 98 15:31:06 -10.691546 0.076374 BFGS: 99 15:31:06 -10.691701 0.048657 BFGS: 100 15:31:06 -10.691778 0.050674 BFGS: 101 15:31:06 -10.691795 0.024439 BFGS: 102 15:31:06 -10.691806 0.036569 BFGS: 103 15:31:06 -10.691837 0.044114 BFGS: 104 15:31:06 -10.691967 0.045479 BFGS: 105 15:31:06 -10.692130 0.020060 BFGS: 106 15:31:06 -10.692266 0.062784 BFGS: 107 15:31:06 -10.692411 0.008562 BFGS: 108 15:31:06 -10.692465 0.043551 BFGS: 109 15:31:06 -10.692482 0.018483 BFGS: 110 15:31:06 -10.692489 0.016003 BFGS: 111 15:31:06 -10.692531 0.010878 BFGS: 112 15:31:06 -10.692555 0.007700 BFGS: 113 15:31:06 -10.692576 0.021255 BFGS: 114 15:31:06 -10.692599 0.021937 BFGS: 115 15:31:06 -10.692650 0.049855 BFGS: 116 15:31:06 -10.692694 0.026396 BFGS: 117 15:31:06 -10.692889 0.062538 BFGS: 118 15:31:06 -10.693168 0.096461 BFGS: 119 15:31:06 -10.693394 0.062106 BFGS: 120 15:31:06 -10.693646 0.052043 BFGS: 121 15:31:06 -10.693924 0.094829 BFGS: 122 15:31:06 -10.694078 0.073155 BFGS: 123 15:31:06 -10.694178 0.164520 BFGS: 124 15:31:06 -10.694280 0.085892 BFGS: 125 15:31:06 -10.694397 0.063389 BFGS: 126 15:31:06 -10.694712 0.035915 BFGS: 127 15:31:06 -10.694932 0.068185 BFGS: 128 15:31:06 -10.695189 0.010882 BFGS: 129 15:31:06 -10.695305 0.078273 BFGS: 130 15:31:06 -10.695364 0.001374 BFGS: 131 15:31:06 -10.695382 0.008073 BFGS: 132 15:31:06 -10.695387 0.012226 BFGS: 133 15:31:06 -10.695391 0.011935 BFGS: 134 15:31:06 -10.695395 0.006150 BFGS: 135 15:31:06 -10.695396 0.001190 BFGS: 136 15:31:06 -10.695396 0.000740 BFGS: 137 15:31:06 -10.695396 0.000641 BFGS: 138 15:31:06 -10.695396 0.000608 BFGS: 139 15:31:06 -10.695396 0.000622 BFGS: 140 15:31:06 -10.695396 0.000719 BFGS: 141 15:31:07 -10.695397 0.001241 BFGS: 142 15:31:07 -10.695399 0.002407 BFGS: 143 15:31:07 -10.695403 0.004010 BFGS: 144 15:31:07 -10.695415 0.001985 BFGS: 145 15:31:07 -10.695428 0.030799 BFGS: 146 15:31:07 -10.695446 0.006219 BFGS: 147 15:31:07 -10.695466 0.017908 BFGS: 148 15:31:07 -10.695481 0.019610 BFGS: 149 15:31:07 -10.695486 0.005429 BFGS: 150 15:31:07 -10.695494 0.030139 BFGS: 151 15:31:07 -10.695505 0.006965 BFGS: 152 15:31:07 -10.695516 0.006808 BFGS: 153 15:31:07 -10.695515 0.039028 BFGS: 154 15:31:07 -10.695525 0.000945 BFGS: 155 15:31:07 -10.695529 0.003850 BFGS: 156 15:31:07 -10.695474 0.081336 BFGS: 157 15:31:07 -10.695533 0.000631 BFGS: 158 15:31:07 -10.695535 0.000706 BFGS: 159 15:31:07 -10.695501 0.065657 BFGS: 160 15:31:07 -10.695537 0.002129 BFGS: 161 15:31:07 -10.695539 0.001401 BFGS: 162 15:31:07 -10.695501 0.066263 BFGS: 163 15:31:07 -10.695541 0.001568 BFGS: 164 15:31:07 -10.695542 0.000766 BFGS: 165 15:31:07 -10.695498 0.068282 BFGS: 166 15:31:07 -10.695543 0.000779 BFGS: 167 15:31:07 -10.695544 0.000247 BFGS: 168 15:31:07 -10.695498 0.068084 BFGS: 169 15:31:07 -10.695545 0.000289 BFGS: 170 15:31:07 -10.695546 0.000259 BFGS: 171 15:31:07 -10.695521 0.051256 BFGS: 172 15:31:07 -10.695546 0.000274 BFGS: 173 15:31:07 -10.695547 0.000793 BFGS: 174 15:31:07 -10.695540 0.030047 BFGS: 175 15:31:07 -10.695548 0.001386 BFGS: 176 15:31:07 -10.695548 0.002387 BFGS: 177 15:31:07 -10.695548 0.012491 BFGS: 178 15:31:07 -10.695549 0.004131 BFGS: 179 15:31:07 -10.695549 0.004540 BFGS: 180 15:31:07 -10.695550 0.006255 BFGS: 181 15:31:07 -10.695550 0.004392 BFGS: 182 15:31:07 -10.695550 0.000951 BFGS: 183 15:31:07 -10.695551 0.001001 BFGS: 184 15:31:07 -10.695551 0.000236 BFGS: 185 15:31:07 -10.695551 0.000086 BFGS: 186 15:31:07 -10.695551 0.000000 BFGS: 187 15:31:07 -10.695551 0.000000 BFGS: 188 15:31:07 -10.695551 0.000000 BFGS: 189 15:31:07 -10.695551 0.000000 Minimization converged after 189 steps. Maximum force component: 7.848964834828567e-10 eV/Angstrom Maximum stress component: 1.2445165978154072e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.00000000e+00 3.38557295e-34 8.73271994e-01] [4.43818315e-11 0.00000000e+00 1.26728006e-01] [5.00000000e-01 5.00000000e-01 8.73271994e-01] [5.00000000e-01 5.00000000e-01 1.26728006e-01]] cellpar = Cell([[5.9627280108460585, 1.2661044522640472e-18, 0.7927841763806492], [2.11291366948437e-19, 5.688638142519808, 2.173557813116596e-17], [-4.032798904404791, 1.0741784310504089e-17, 2.421433792266294]]) forces = [[-7.84896483e-10 2.01604680e-27 4.52253732e-10] [ 7.84896483e-10 -2.01604680e-27 -4.52253732e-10] [-7.84896483e-10 2.01604680e-27 4.52253732e-10] [ 7.84896483e-10 -2.01604680e-27 -4.52253732e-10]] stress = [ 1.24451660e-11 -1.03971124e-12 4.12505762e-12 3.12820679e-31 -9.03584534e-12 -4.86105995e-31] energy per atom = -2.586754598978324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.