element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 16:47:53 116.220339 83.772913 BFGS: 1 16:47:53 108.008645 80.479926 BFGS: 2 16:47:53 100.119315 77.301838 BFGS: 3 16:47:53 92.435616 74.181827 BFGS: 4 16:47:53 84.597505 70.940435 BFGS: 5 16:47:53 77.314325 67.934737 BFGS: 6 16:47:53 70.448218 65.097519 BFGS: 7 16:47:53 63.880001 62.370517 BFGS: 8 16:47:53 57.571493 59.735945 BFGS: 9 16:47:54 51.505342 57.186403 BFGS: 10 16:47:54 45.669603 54.717146 BFGS: 11 16:47:54 40.053968 52.324191 BFGS: 12 16:47:54 34.648774 50.003820 BFGS: 13 16:47:54 29.444711 47.752431 BFGS: 14 16:47:54 24.432723 45.566484 BFGS: 15 16:47:54 19.603978 43.442489 BFGS: 16 16:47:54 14.949853 41.376988 BFGS: 17 16:47:54 10.461931 39.366560 BFGS: 18 16:47:54 6.132007 37.407809 BFGS: 19 16:47:54 1.952102 35.497374 BFGS: 20 16:47:54 -2.085516 33.631928 BFGS: 21 16:47:54 -5.988293 31.808191 BFGS: 22 16:47:54 -9.763336 30.022944 BFGS: 23 16:47:54 -13.417334 28.273060 BFGS: 24 16:47:54 -16.956442 26.555537 BFGS: 25 16:47:54 -20.386116 24.867563 BFGS: 26 16:47:54 -23.710884 23.206605 BFGS: 27 16:47:54 -26.934023 21.570529 BFGS: 28 16:47:54 -30.057104 19.957783 BFGS: 29 16:47:54 -33.079386 18.367644 BFGS: 30 16:47:54 -35.996984 16.800554 BFGS: 31 16:47:54 -38.801804 15.258573 BFGS: 32 16:47:54 -41.480224 13.745934 BFGS: 33 16:47:54 -44.011629 12.269697 BFGS: 34 16:47:54 -46.372334 10.839727 BFGS: 35 16:47:54 -48.532205 9.486821 BFGS: 36 16:47:54 -50.449438 8.227977 BFGS: 37 16:47:54 -52.052231 7.053736 BFGS: 38 16:47:54 -53.310348 5.984037 BFGS: 39 16:47:54 -54.207608 5.041646 BFGS: 40 16:47:54 -54.754929 4.236798 BFGS: 41 16:47:54 -55.008615 3.569986 BFGS: 42 16:47:54 -55.080020 3.300466 BFGS: 43 16:47:54 -55.152141 2.971562 BFGS: 44 16:47:54 -55.227399 2.702630 BFGS: 45 16:47:54 -55.302859 2.581255 BFGS: 46 16:47:54 -55.379160 2.645355 BFGS: 47 16:47:54 -55.457246 2.678354 BFGS: 48 16:47:54 -55.536911 2.692853 BFGS: 49 16:47:54 -55.617840 2.695041 BFGS: 50 16:47:54 -55.699753 2.688406 BFGS: 51 16:47:54 -55.782414 2.675121 BFGS: 52 16:47:54 -55.865626 2.656644 BFGS: 53 16:47:54 -55.949219 2.634014 BFGS: 54 16:47:54 -56.033046 2.608006 BFGS: 55 16:47:54 -56.116977 2.579222 BFGS: 56 16:47:54 -56.200897 2.548145 BFGS: 57 16:47:54 -56.284706 2.515169 BFGS: 58 16:47:54 -56.368313 2.480626 BFGS: 59 16:47:54 -56.451639 2.444795 BFGS: 60 16:47:54 -56.534615 2.407919 BFGS: 61 16:47:54 -56.617182 2.370206 BFGS: 62 16:47:54 -56.699288 2.331838 BFGS: 63 16:47:54 -56.780891 2.292976 BFGS: 64 16:47:54 -56.861954 2.253762 BFGS: 65 16:47:54 -56.942449 2.214319 BFGS: 66 16:47:54 -57.022353 2.174759 BFGS: 67 16:47:54 -57.101650 2.135181 BFGS: 68 16:47:54 -57.180328 2.095674 BFGS: 69 16:47:54 -57.258382 2.056315 BFGS: 70 16:47:54 -57.335809 2.017176 BFGS: 71 16:47:54 -57.412613 1.978321 BFGS: 72 16:47:54 -57.488799 1.939806 BFGS: 73 16:47:54 -57.564378 1.901684 BFGS: 74 16:47:54 -57.639365 1.864002 BFGS: 75 16:47:54 -57.713775 1.826801 BFGS: 76 16:47:54 -57.787630 1.790121 BFGS: 77 16:47:54 -57.860952 1.753997 BFGS: 78 16:47:54 -57.933767 1.718461 BFGS: 79 16:47:54 -58.006105 1.683542 BFGS: 80 16:47:54 -58.077996 1.649268 BFGS: 81 16:47:54 -58.149474 1.615662 BFGS: 82 16:47:54 -58.220576 1.582749 BFGS: 83 16:47:54 -58.291340 1.550547 BFGS: 84 16:47:54 -58.361808 1.519075 BFGS: 85 16:47:54 -58.432023 1.488351 BFGS: 86 16:47:54 -58.502030 1.458389 BFGS: 87 16:47:54 -58.571876 1.429203 BFGS: 88 16:47:54 -58.641610 1.400804 BFGS: 89 16:47:54 -58.711283 1.373203 BFGS: 90 16:47:54 -58.780948 1.346407 BFGS: 91 16:47:54 -58.850658 1.320424 BFGS: 92 16:47:54 -58.920468 1.295258 BFGS: 93 16:47:54 -58.990432 1.270912 BFGS: 94 16:47:54 -59.060596 1.247389 BFGS: 95 16:47:54 -59.131059 1.224583 BFGS: 96 16:47:54 -59.201932 1.202354 BFGS: 97 16:47:54 -59.273322 1.180587 BFGS: 98 16:47:54 -59.345329 1.159186 BFGS: 99 16:47:54 -59.418054 1.138072 BFGS: 100 16:47:54 -59.491594 1.159060 BFGS: 101 16:47:54 -59.566043 1.182687 BFGS: 102 16:47:54 -59.641496 1.207140 BFGS: 103 16:47:54 -59.718042 1.232409 BFGS: 104 16:47:54 -59.795773 1.258489 BFGS: 105 16:47:54 -59.874776 1.285371 BFGS: 106 16:47:54 -59.955138 1.313050 BFGS: 107 16:47:54 -60.036947 1.341520 BFGS: 108 16:47:54 -60.120285 1.370776 BFGS: 109 16:47:54 -60.205238 1.400814 BFGS: 110 16:47:54 -60.291889 1.431631 BFGS: 111 16:47:54 -60.380318 1.463224 BFGS: 112 16:47:54 -60.470610 1.495595 BFGS: 113 16:47:54 -60.562844 1.528746 BFGS: 114 16:47:54 -60.657104 1.562685 BFGS: 115 16:47:54 -60.753470 1.597422 BFGS: 116 16:47:54 -60.852027 1.632973 BFGS: 117 16:47:54 -60.952859 1.669360 BFGS: 118 16:47:54 -61.056052 1.706611 BFGS: 119 16:47:54 -61.161694 1.744760 BFGS: 120 16:47:54 -61.269876 1.783851 BFGS: 121 16:47:54 -61.380694 1.823932 BFGS: 122 16:47:54 -61.494246 1.865058 BFGS: 123 16:47:54 -61.610634 1.907291 BFGS: 124 16:47:54 -61.729966 1.950695 BFGS: 125 16:47:54 -61.852352 1.995331 BFGS: 126 16:47:54 -61.977909 2.041260 BFGS: 127 16:47:54 -62.106755 2.088529 BFGS: 128 16:47:54 -62.239010 2.137168 BFGS: 129 16:47:54 -62.374796 2.187176 BFGS: 130 16:47:54 -62.514228 2.238510 BFGS: 131 16:47:54 -62.657416 2.291069 BFGS: 132 16:47:54 -62.804455 2.344670 BFGS: 133 16:47:54 -62.955418 2.399024 BFGS: 134 16:47:54 -63.110347 2.453701 BFGS: 135 16:47:54 -63.269236 2.508094 BFGS: 136 16:47:54 -63.432020 2.561367 BFGS: 137 16:47:54 -63.598544 2.612394 BFGS: 138 16:47:54 -63.768544 2.659691 BFGS: 139 16:47:54 -63.941608 2.701327 BFGS: 140 16:47:54 -64.117134 2.734820 BFGS: 141 16:47:54 -64.294275 2.757021 BFGS: 142 16:47:54 -64.471878 2.763976 BFGS: 143 16:47:54 -64.648489 2.750759 BFGS: 144 16:47:54 -64.822652 2.711205 BFGS: 145 16:47:54 -64.992483 2.637749 BFGS: 146 16:47:54 -65.155607 2.521210 BFGS: 147 16:47:54 -65.309101 2.350615 BFGS: 148 16:47:54 -65.449487 2.113145 BFGS: 149 16:47:55 -65.572848 1.794370 BFGS: 150 16:47:55 -65.675265 1.765847 BFGS: 151 16:47:55 -65.754168 1.763359 BFGS: 152 16:47:55 -65.812880 1.740634 BFGS: 153 16:47:55 -65.868558 1.663729 BFGS: 154 16:47:55 -65.967264 1.437485 BFGS: 155 16:47:55 -66.045801 1.177765 BFGS: 156 16:47:55 -66.091973 0.893334 BFGS: 157 16:47:55 -66.099289 0.837983 BFGS: 158 16:47:55 -66.104840 0.860238 BFGS: 159 16:47:55 -66.113971 0.952863 BFGS: 160 16:47:55 -66.130078 1.044438 BFGS: 161 16:47:55 -66.149106 1.107595 BFGS: 162 16:47:55 -66.170633 1.154984 BFGS: 163 16:47:55 -66.193972 1.192671 BFGS: 164 16:47:55 -66.218549 1.223936 BFGS: 165 16:47:55 -66.243777 1.250782 BFGS: 166 16:47:55 -66.270278 1.273875 BFGS: 167 16:47:55 -66.298399 1.292241 BFGS: 168 16:47:55 -66.328305 1.305799 BFGS: 169 16:47:55 -66.360031 1.314742 BFGS: 170 16:47:55 -66.393513 1.319346 BFGS: 171 16:47:55 -66.428615 1.319910 BFGS: 172 16:47:55 -66.465158 1.316727 BFGS: 173 16:47:55 -66.502934 1.310076 BFGS: 174 16:47:55 -66.541724 1.300222 BFGS: 175 16:47:55 -66.581303 1.287413 BFGS: 176 16:47:55 -66.621445 1.271892 BFGS: 177 16:47:55 -66.661930 1.253903 BFGS: 178 16:47:55 -66.702545 1.233701 BFGS: 179 16:47:55 -66.743080 1.211576 BFGS: 180 16:47:55 -66.783325 1.187887 BFGS: 181 16:47:55 -66.823045 1.163188 BFGS: 182 16:47:55 -66.861825 1.139027 BFGS: 183 16:47:55 -66.901166 1.107224 BFGS: 184 16:47:55 -66.941581 1.068932 BFGS: 185 16:47:55 -66.983399 1.018984 BFGS: 186 16:47:55 -67.027345 0.951630 BFGS: 187 16:47:55 -67.074454 0.851726 BFGS: 188 16:47:55 -67.125881 0.677637 BFGS: 189 16:47:55 -67.170253 0.635721 BFGS: 190 16:47:55 -67.187439 0.715262 BFGS: 191 16:47:55 -67.217308 0.669532 BFGS: 192 16:47:55 -67.244514 0.632763 BFGS: 193 16:47:55 -67.270405 0.606029 BFGS: 194 16:47:55 -67.295230 0.577351 BFGS: 195 16:47:55 -67.319028 0.549504 BFGS: 196 16:47:55 -67.341774 0.520194 BFGS: 197 16:47:55 -67.363438 0.490448 BFGS: 198 16:47:55 -67.383980 0.459645 BFGS: 199 16:47:55 -67.403361 0.428184 BFGS: 200 16:47:55 -67.421541 0.395867 BFGS: 201 16:47:55 -67.438482 0.362893 BFGS: 202 16:47:55 -67.454141 0.329211 BFGS: 203 16:47:55 -67.468478 0.294963 BFGS: 204 16:47:55 -67.481452 0.260170 BFGS: 205 16:47:55 -67.493023 0.224981 BFGS: 206 16:47:55 -67.503149 0.189484 BFGS: 207 16:47:55 -67.511789 0.157764 BFGS: 208 16:47:55 -67.518903 0.127918 BFGS: 209 16:47:55 -67.524449 0.096949 BFGS: 210 16:47:55 -67.528389 0.064787 BFGS: 211 16:47:55 -67.530684 0.031226 BFGS: 212 16:47:55 -67.531319 0.005661 BFGS: 213 16:47:55 -67.531321 0.000793 BFGS: 214 16:47:55 -67.531321 0.000204 BFGS: 215 16:47:55 -67.531321 0.000143 BFGS: 216 16:47:55 -67.531321 0.000008 BFGS: 217 16:47:55 -67.531321 0.000000 BFGS: 218 16:47:55 -67.531321 0.000000 Minimization converged after 218 steps. Maximum force component: 7.812148761221495e-09 eV/Angstrom Maximum stress component: 2.9884081704091543e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 9.87993960e-30 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.29339937e-01] [6.66666667e-01 3.33333333e-01 3.29339937e-01] [6.66666667e-01 3.33333333e-01 1.70660063e-01] [3.33333333e-01 6.66666667e-01 6.70660063e-01] [3.33333333e-01 6.66666667e-01 1.87284682e-01] [6.66666667e-01 3.33333333e-01 6.87284682e-01] [6.66666667e-01 3.33333333e-01 8.12715318e-01] [3.33333333e-01 6.66666667e-01 3.12715318e-01]] cellpar = Cell([[2.9502953218423964, 9.461244034911122e-17, -6.819367594793118e-15], [-1.4751476609211982, 2.5550306973819064, -9.465830195346359e-15], [-4.2981490650778484e-14, -1.43882347275197e-13, 27.36626979773552]]) forces = [[ 1.55158176e-29 -5.37483688e-30 1.79901503e-30] [-6.39724432e-30 -5.04415844e-30 -1.79901503e-30] [ 1.86189811e-29 -1.07496738e-29 3.59803006e-30] [-1.00610380e-29 6.67655518e-30 -1.03897575e-44] [-9.87115421e-24 -3.30440934e-23 6.28495150e-09] [-9.87115265e-24 -3.30440907e-23 6.28495150e-09] [ 9.87114994e-24 3.30440954e-23 -6.28495150e-09] [ 9.87114645e-24 3.30441014e-23 -6.28495150e-09] [-1.22697601e-23 -4.10735705e-23 7.81214876e-09] [-1.22697655e-23 -4.10735718e-23 7.81214876e-09] [ 1.22697717e-23 4.10735665e-23 -7.81214876e-09] [ 1.22697686e-23 4.10735745e-23 -7.81214876e-09]] stress = [-2.98840817e-10 -2.98840817e-10 -4.61987423e-12 -1.59448220e-24 -4.80038188e-25 2.67411373e-24] energy per atom = -5.62761011620784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0