element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 -10.241630 8.639974 BFGS: 1 09:37:15 0.111307 9.686671 BFGS: 2 09:37:15 -33.728077 9.680039 BFGS: 3 09:37:15 -37.417010 9.906089 BFGS: 4 09:37:15 -40.198062 9.617859 BFGS: 5 09:37:15 -42.666090 9.344852 BFGS: 6 09:37:15 -44.890815 8.554921 BFGS: 7 09:37:15 -64.146560 7.536707 BFGS: 8 09:37:15 -47.944624 9.980755 BFGS: 9 09:37:15 -43.986880 6.725279 BFGS: 10 09:37:15 -45.752778 6.378453 BFGS: 11 09:37:15 -47.437255 6.169591 BFGS: 12 09:37:15 -41.330463 6.974876 BFGS: 13 09:37:15 -42.835873 7.203187 BFGS: 14 09:37:15 -44.459152 6.843026 BFGS: 15 09:37:15 -45.751550 6.349472 BFGS: 16 09:37:15 -44.095421 6.599307 BFGS: 17 09:37:15 -45.597169 5.863131 BFGS: 18 09:37:15 -44.637944 5.965810 BFGS: 19 09:37:15 -45.870937 5.677201 BFGS: 20 09:37:15 -46.983773 5.454072 BFGS: 21 09:37:15 -47.937037 5.265281 BFGS: 22 09:37:15 -48.649530 5.096853 BFGS: 23 09:37:16 -49.220956 4.923228 BFGS: 24 09:37:16 -46.414914 4.510783 BFGS: 25 09:37:16 -46.866328 4.381602 BFGS: 26 09:37:16 -47.281961 4.232999 BFGS: 27 09:37:16 -47.670987 4.072179 BFGS: 28 09:37:16 -48.037841 3.905025 BFGS: 29 09:37:16 -48.384487 3.737271 BFGS: 30 09:37:16 -48.711744 3.574973 BFGS: 31 09:37:16 -49.020230 3.424553 BFGS: 32 09:37:16 -49.311062 3.292471 BFGS: 33 09:37:16 -49.579213 3.187322 BFGS: 34 09:37:16 -49.829760 3.111280 BFGS: 35 09:37:16 -50.067884 3.064561 BFGS: 36 09:37:16 -52.297569 3.661255 BFGS: 37 09:37:16 -52.527702 3.678725 BFGS: 38 09:37:16 -52.758817 3.719368 BFGS: 39 09:37:16 -52.991833 3.779790 BFGS: 40 09:37:16 -53.226997 3.855742 BFGS: 41 09:37:16 -53.464160 3.942775 BFGS: 42 09:37:16 -53.702931 4.036597 BFGS: 43 09:37:16 -53.942775 4.133259 BFGS: 44 09:37:16 -54.183066 4.229231 BFGS: 45 09:37:16 -54.423121 4.321424 BFGS: 46 09:37:16 -54.662223 4.407179 BFGS: 47 09:37:16 -54.899639 4.484246 BFGS: 48 09:37:16 -55.134633 4.550745 BFGS: 49 09:37:16 -55.366484 4.605145 BFGS: 50 09:37:16 -55.594496 4.646221 BFGS: 51 09:37:16 -55.818006 4.673025 BFGS: 52 09:37:16 -56.036398 4.684848 BFGS: 53 09:37:16 -56.249101 4.681181 BFGS: 54 09:37:16 -56.455598 4.661679 BFGS: 55 09:37:16 -56.655417 4.626121 BFGS: 56 09:37:16 -56.848132 4.574369 BFGS: 57 09:37:16 -57.033354 4.506330 BFGS: 58 09:37:16 -57.210717 4.421914 BFGS: 59 09:37:16 -57.379874 4.320992 BFGS: 60 09:37:16 -57.540476 4.203348 BFGS: 61 09:37:16 -57.692165 4.068618 BFGS: 62 09:37:16 -57.834562 3.916221 BFGS: 63 09:37:16 -55.706838 3.737725 BFGS: 64 09:37:16 -56.012273 3.535268 BFGS: 65 09:37:16 -51.628707 3.663343 BFGS: 66 09:37:16 -51.930562 3.492368 BFGS: 67 09:37:16 -52.211511 3.294478 BFGS: 68 09:37:16 -55.072722 3.252338 BFGS: 69 09:37:16 -55.257472 3.001162 BFGS: 70 09:37:16 -55.395304 2.654594 BFGS: 71 09:37:16 -54.393256 2.075907 BFGS: 72 09:37:16 -54.753610 1.712985 BFGS: 73 09:37:16 -54.971237 1.706410 BFGS: 74 09:37:16 -55.110633 1.705465 BFGS: 75 09:37:16 -55.208782 1.699932 BFGS: 76 09:37:16 -55.288568 1.683872 BFGS: 77 09:37:16 -55.366693 1.651262 BFGS: 78 09:37:17 -55.451525 1.594610 BFGS: 79 09:37:17 -55.546266 1.503669 BFGS: 80 09:37:17 -55.651546 1.370431 BFGS: 81 09:37:17 -55.753621 1.227207 BFGS: 82 09:37:17 -55.851852 1.162056 BFGS: 83 09:37:17 -57.772811 1.538687 BFGS: 84 09:37:17 -57.887544 1.624693 BFGS: 85 09:37:17 -57.982167 1.622102 BFGS: 86 09:37:17 -58.066766 1.564827 BFGS: 87 09:37:17 -58.142608 1.471288 BFGS: 88 09:37:17 -58.209138 1.353172 BFGS: 89 09:37:17 -58.266076 1.219239 BFGS: 90 09:37:17 -58.314108 1.077204 BFGS: 91 09:37:17 -58.355054 0.935148 BFGS: 92 09:37:17 -58.391736 0.839008 BFGS: 93 09:37:17 -58.427377 0.834670 BFGS: 94 09:37:17 -58.464615 0.879499 BFGS: 95 09:37:17 -58.504725 0.903090 BFGS: 96 09:37:17 -58.547399 0.895721 BFGS: 97 09:37:17 -58.590839 0.845527 BFGS: 98 09:37:17 -58.632010 0.794956 BFGS: 99 09:37:17 -58.667402 0.915980 BFGS: 100 09:37:17 -58.688119 0.946089 BFGS: 101 09:37:17 -58.712868 0.906589 BFGS: 102 09:37:17 -58.730673 0.806417 BFGS: 103 09:37:17 -58.753136 0.624579 BFGS: 104 09:37:17 -58.776483 0.544591 BFGS: 105 09:37:17 -58.799986 0.554475 BFGS: 106 09:37:17 -58.823196 0.573878 BFGS: 107 09:37:17 -58.848107 0.583003 BFGS: 108 09:37:17 -58.872479 0.580112 BFGS: 109 09:37:17 -58.898518 0.569667 BFGS: 110 09:37:17 -58.926423 0.593860 BFGS: 111 09:37:17 -58.955851 0.610586 BFGS: 112 09:37:17 -58.986131 0.600639 BFGS: 113 09:37:17 -59.016173 0.562514 BFGS: 114 09:37:17 -59.041877 0.498470 BFGS: 115 09:37:17 -59.060893 0.440838 BFGS: 116 09:37:17 -59.071941 0.461569 BFGS: 117 09:37:17 -59.074822 0.470251 BFGS: 118 09:37:17 -59.076185 0.462902 BFGS: 119 09:37:17 -59.077297 0.446551 BFGS: 120 09:37:17 -59.078063 0.430259 BFGS: 121 09:37:17 -59.079379 0.399196 BFGS: 122 09:37:17 -59.081192 0.371689 BFGS: 123 09:37:17 -59.083101 0.365602 BFGS: 124 09:37:17 -59.084045 0.362035 BFGS: 125 09:37:17 -59.084339 0.361037 BFGS: 126 09:37:17 -59.084513 0.360365 BFGS: 127 09:37:17 -59.084807 0.358650 BFGS: 128 09:37:17 -59.085409 0.354539 BFGS: 129 09:37:17 -59.086966 0.367010 BFGS: 130 09:37:17 -59.089850 0.383779 BFGS: 131 09:37:17 -59.093193 0.391049 BFGS: 132 09:37:17 -59.096958 0.392366 BFGS: 133 09:37:18 -59.101033 0.389650 BFGS: 134 09:37:18 -59.105324 0.383974 BFGS: 135 09:37:18 -59.109756 0.375989 BFGS: 136 09:37:18 -59.114269 0.366118 BFGS: 137 09:37:18 -59.118815 0.354652 BFGS: 138 09:37:18 -59.123348 0.341804 BFGS: 139 09:37:18 -59.127830 0.327731 BFGS: 140 09:37:18 -59.132225 0.312555 BFGS: 141 09:37:18 -59.136498 0.296369 BFGS: 142 09:37:18 -59.140618 0.279248 BFGS: 143 09:37:18 -59.144553 0.261247 BFGS: 144 09:37:18 -59.148275 0.242411 BFGS: 145 09:37:18 -59.151753 0.222769 BFGS: 146 09:37:18 -59.154961 0.202339 BFGS: 147 09:37:18 -59.157869 0.181130 BFGS: 148 09:37:18 -59.160450 0.159135 BFGS: 149 09:37:18 -59.162676 0.136336 BFGS: 150 09:37:18 -59.164518 0.112693 BFGS: 151 09:37:18 -59.165945 0.094887 BFGS: 152 09:37:18 -59.166926 0.092883 BFGS: 153 09:37:18 -59.167432 0.092470 BFGS: 154 09:37:18 -59.167544 0.091921 BFGS: 155 09:37:18 -59.167661 0.091012 BFGS: 156 09:37:18 -59.167742 0.090484 BFGS: 157 09:37:18 -59.167859 0.090068 BFGS: 158 09:37:18 -59.167959 0.090016 BFGS: 159 09:37:18 -59.168131 0.090045 BFGS: 160 09:37:18 -59.168415 0.089967 BFGS: 161 09:37:18 -59.168879 0.089410 BFGS: 162 09:37:18 -59.169332 0.088215 BFGS: 163 09:37:18 -59.169551 0.087194 BFGS: 164 09:37:18 -59.169602 0.086848 BFGS: 165 09:37:18 -59.169620 0.086694 BFGS: 166 09:37:18 -59.169628 0.086517 BFGS: 167 09:37:18 -59.169629 0.086480 BFGS: 168 09:37:18 -59.169632 0.086343 BFGS: 169 09:37:18 -59.169634 0.086294 BFGS: 170 09:37:18 -59.169641 0.086116 BFGS: 171 09:37:18 -59.169655 0.085875 BFGS: 172 09:37:18 -59.169697 0.085366 BFGS: 173 09:37:18 -59.169800 0.084537 BFGS: 174 09:37:18 -59.170069 0.101701 BFGS: 175 09:37:18 -59.170736 0.125628 BFGS: 176 09:37:18 -59.172279 0.153120 BFGS: 177 09:37:18 -59.174327 0.161589 BFGS: 178 09:37:18 -59.176732 0.151484 BFGS: 179 09:37:18 -59.179281 0.123417 BFGS: 180 09:37:18 -59.181540 0.074415 BFGS: 181 09:37:18 -59.182505 0.012055 BFGS: 182 09:37:18 -59.182557 0.003453 BFGS: 183 09:37:18 -59.182570 0.000424 BFGS: 184 09:37:18 -59.182570 0.000261 BFGS: 185 09:37:18 -59.182570 0.000083 BFGS: 186 09:37:18 -59.182570 0.000022 BFGS: 187 09:37:18 -59.182570 0.000004 BFGS: 188 09:37:18 -59.182570 0.000001 BFGS: 189 09:37:18 -59.182570 0.000000 BFGS: 190 09:37:18 -59.182570 0.000000 BFGS: 191 09:37:18 -59.182570 0.000000 BFGS: 192 09:37:18 -59.182570 0.000000 Minimization converged after 192 steps. Maximum force component: 8.000906125127384e-09 eV/Angstrom Maximum stress component: 3.384448573124469e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.47100642e-01 1.95480641e-32 3.18086208e-01] [5.28993584e-02 0.00000000e+00 6.81913792e-01] [4.47100642e-01 5.00000000e-01 3.18086208e-01] [5.52899358e-01 5.00000000e-01 6.81913792e-01] [6.08522308e-01 0.00000000e+00 3.29070396e-01] [3.91477692e-01 4.82007059e-33 6.70929604e-01] [1.08522308e-01 5.00000000e-01 3.29070396e-01] [8.91477692e-01 5.00000000e-01 6.70929604e-01] [1.61394734e-01 0.00000000e+00 1.00212607e-03] [8.38605266e-01 1.42938942e-33 9.98997874e-01] [6.61394734e-01 5.00000000e-01 1.00212607e-03] [3.38605266e-01 5.00000000e-01 9.98997874e-01] [7.16079119e-01 5.35563399e-34 6.74360378e-01] [2.83920881e-01 0.00000000e+00 3.25639622e-01] [2.16079119e-01 5.00000000e-01 6.74360378e-01] [7.83920881e-01 5.00000000e-01 3.25639622e-01]] cellpar = Cell([[8.358835260549721, -1.3513902885749494e-17, 1.5872507438223404], [-2.6440736429150177e-18, 2.876865667294536, -3.1945324170591646e-18], [0.602594972024879, -6.4772157918804145e-18, 4.433539076644604]]) forces = [[-6.35996647e-09 -1.45039229e-27 8.00090613e-09] [ 6.35996647e-09 1.45039229e-27 -8.00090613e-09] [-6.35996647e-09 -1.45039229e-27 8.00090613e-09] [ 6.35996647e-09 1.45042775e-27 -8.00090613e-09] [ 6.82377575e-09 -1.42111479e-26 3.79085761e-09] [-6.82377575e-09 1.42111479e-26 -3.79085761e-09] [ 6.82377575e-09 -1.42111479e-26 3.79085761e-09] [-6.82377575e-09 1.42111479e-26 -3.79085761e-09] [-5.08282023e-09 2.63478256e-27 3.41651934e-09] [ 5.08282023e-09 -2.63478256e-27 -3.41651934e-09] [-5.08282023e-09 2.63478256e-27 3.41651934e-09] [ 5.08282023e-09 -2.63480029e-27 -3.41651934e-09] [ 5.44501254e-09 7.16895468e-28 -6.43800937e-09] [-5.44501254e-09 -7.16984118e-28 6.43800937e-09] [ 5.44501254e-09 7.16930928e-28 -6.43800937e-09] [-5.44501254e-09 -7.16966388e-28 6.43800937e-09]] stress = [-2.30766112e-10 9.15220929e-11 -2.25844165e-11 3.07425924e-28 3.38444857e-10 -1.57325152e-28] energy per atom = -3.6989106343734552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0