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 16:16:30 -10.241630 8.6400 BFGS: 1 16:16:30 0.111307 9.6867 BFGS: 2 16:16:30 -33.728077 9.6800 BFGS: 3 16:16:30 -37.417010 9.9061 BFGS: 4 16:16:30 -40.198062 9.6179 BFGS: 5 16:16:30 -42.666090 9.3449 BFGS: 6 16:16:30 -44.890815 8.5549 BFGS: 7 16:16:30 -64.146560 7.5367 BFGS: 8 16:16:30 -47.944624 9.9808 BFGS: 9 16:16:30 -43.986880 6.7253 BFGS: 10 16:16:30 -45.752778 6.3785 BFGS: 11 16:16:30 -47.437255 6.1696 BFGS: 12 16:16:30 -41.330463 6.9749 BFGS: 13 16:16:30 -42.835873 7.2032 BFGS: 14 16:16:30 -44.459152 6.8430 BFGS: 15 16:16:30 -45.751550 6.3495 BFGS: 16 16:16:30 -44.095421 6.5993 BFGS: 17 16:16:30 -45.597169 5.8631 BFGS: 18 16:16:30 -44.637944 5.9658 BFGS: 19 16:16:30 -45.870937 5.6772 BFGS: 20 16:16:30 -46.983773 5.4541 BFGS: 21 16:16:30 -47.937037 5.2653 BFGS: 22 16:16:30 -48.649530 5.0969 BFGS: 23 16:16:30 -49.220956 4.9232 BFGS: 24 16:16:30 -46.414914 4.5108 BFGS: 25 16:16:30 -46.866328 4.3816 BFGS: 26 16:16:30 -47.281961 4.2330 BFGS: 27 16:16:30 -47.670987 4.0722 BFGS: 28 16:16:30 -48.037841 3.9050 BFGS: 29 16:16:30 -48.384487 3.7373 BFGS: 30 16:16:30 -48.711744 3.5750 BFGS: 31 16:16:30 -49.020230 3.4246 BFGS: 32 16:16:30 -49.311062 3.2925 BFGS: 33 16:16:30 -49.579213 3.1873 BFGS: 34 16:16:30 -49.829760 3.1113 BFGS: 35 16:16:30 -50.067884 3.0646 BFGS: 36 16:16:30 -52.297569 3.6613 BFGS: 37 16:16:30 -52.527702 3.6787 BFGS: 38 16:16:30 -52.758817 3.7194 BFGS: 39 16:16:30 -52.991833 3.7798 BFGS: 40 16:16:30 -53.226997 3.8557 BFGS: 41 16:16:30 -53.464160 3.9428 BFGS: 42 16:16:30 -53.702931 4.0366 BFGS: 43 16:16:30 -53.942775 4.1333 BFGS: 44 16:16:30 -54.183066 4.2292 BFGS: 45 16:16:30 -54.423121 4.3214 BFGS: 46 16:16:30 -54.662223 4.4072 BFGS: 47 16:16:30 -54.899639 4.4842 BFGS: 48 16:16:30 -55.134633 4.5507 BFGS: 49 16:16:30 -55.366484 4.6051 BFGS: 50 16:16:30 -55.594496 4.6462 BFGS: 51 16:16:30 -55.818006 4.6730 BFGS: 52 16:16:30 -56.036398 4.6848 BFGS: 53 16:16:30 -56.249101 4.6812 BFGS: 54 16:16:30 -56.455598 4.6617 BFGS: 55 16:16:30 -56.655417 4.6261 BFGS: 56 16:16:30 -56.848132 4.5744 BFGS: 57 16:16:30 -57.033354 4.5063 BFGS: 58 16:16:30 -57.210717 4.4219 BFGS: 59 16:16:30 -57.379874 4.3210 BFGS: 60 16:16:30 -57.540476 4.2033 BFGS: 61 16:16:30 -57.692165 4.0686 BFGS: 62 16:16:30 -57.834562 3.9162 BFGS: 63 16:16:30 -55.706838 3.7377 BFGS: 64 16:16:30 -56.012273 3.5353 BFGS: 65 16:16:30 -51.628707 3.6633 BFGS: 66 16:16:30 -51.930562 3.4924 BFGS: 67 16:16:30 -52.211511 3.2945 BFGS: 68 16:16:30 -55.072722 3.2523 BFGS: 69 16:16:30 -55.257472 3.0012 BFGS: 70 16:16:30 -55.395304 2.6546 BFGS: 71 16:16:30 -54.393256 2.0759 BFGS: 72 16:16:30 -54.753610 1.7130 BFGS: 73 16:16:30 -54.971237 1.7064 BFGS: 74 16:16:30 -55.110633 1.7055 BFGS: 75 16:16:30 -55.208782 1.6999 BFGS: 76 16:16:30 -55.288568 1.6839 BFGS: 77 16:16:30 -55.366693 1.6513 BFGS: 78 16:16:30 -55.451525 1.5946 BFGS: 79 16:16:30 -55.546266 1.5037 BFGS: 80 16:16:30 -55.651546 1.3704 BFGS: 81 16:16:30 -55.753621 1.2272 BFGS: 82 16:16:30 -55.851852 1.1621 BFGS: 83 16:16:30 -57.772811 1.5387 BFGS: 84 16:16:30 -57.887544 1.6247 BFGS: 85 16:16:30 -57.982167 1.6221 BFGS: 86 16:16:30 -58.066766 1.5648 BFGS: 87 16:16:30 -58.142608 1.4713 BFGS: 88 16:16:30 -58.209138 1.3532 BFGS: 89 16:16:30 -58.266076 1.2192 BFGS: 90 16:16:30 -58.314108 1.0772 BFGS: 91 16:16:30 -58.355054 0.9351 BFGS: 92 16:16:30 -58.391736 0.8390 BFGS: 93 16:16:30 -58.427377 0.8347 BFGS: 94 16:16:30 -58.464615 0.8795 BFGS: 95 16:16:30 -58.504725 0.9031 BFGS: 96 16:16:30 -58.547399 0.8957 BFGS: 97 16:16:30 -58.590839 0.8455 BFGS: 98 16:16:30 -58.632010 0.7950 BFGS: 99 16:16:30 -58.667402 0.9160 BFGS: 100 16:16:30 -58.688119 0.9461 BFGS: 101 16:16:30 -58.712868 0.9066 BFGS: 102 16:16:30 -58.730673 0.8064 BFGS: 103 16:16:30 -58.753136 0.6246 BFGS: 104 16:16:30 -58.776483 0.5446 BFGS: 105 16:16:30 -58.799986 0.5545 BFGS: 106 16:16:30 -58.823196 0.5739 BFGS: 107 16:16:30 -58.848107 0.5830 BFGS: 108 16:16:30 -58.872479 0.5801 BFGS: 109 16:16:30 -58.898518 0.5697 BFGS: 110 16:16:30 -58.926423 0.5939 BFGS: 111 16:16:30 -58.955851 0.6106 BFGS: 112 16:16:30 -58.986131 0.6006 BFGS: 113 16:16:30 -59.016173 0.5625 BFGS: 114 16:16:30 -59.041877 0.4985 BFGS: 115 16:16:30 -59.060893 0.4408 BFGS: 116 16:16:30 -59.071941 0.4616 BFGS: 117 16:16:30 -59.074822 0.4703 BFGS: 118 16:16:30 -59.076185 0.4629 BFGS: 119 16:16:30 -59.077297 0.4466 BFGS: 120 16:16:30 -59.078063 0.4303 BFGS: 121 16:16:30 -59.079379 0.3992 BFGS: 122 16:16:30 -59.081192 0.3717 BFGS: 123 16:16:30 -59.083101 0.3656 BFGS: 124 16:16:30 -59.084045 0.3620 BFGS: 125 16:16:30 -59.084339 0.3610 BFGS: 126 16:16:30 -59.084513 0.3604 BFGS: 127 16:16:30 -59.084807 0.3586 BFGS: 128 16:16:30 -59.085409 0.3545 BFGS: 129 16:16:30 -59.086966 0.3670 BFGS: 130 16:16:30 -59.089850 0.3838 BFGS: 131 16:16:30 -59.093193 0.3910 BFGS: 132 16:16:30 -59.096958 0.3924 BFGS: 133 16:16:30 -59.101033 0.3896 BFGS: 134 16:16:30 -59.105324 0.3840 BFGS: 135 16:16:30 -59.109756 0.3760 BFGS: 136 16:16:30 -59.114269 0.3661 BFGS: 137 16:16:30 -59.118815 0.3547 BFGS: 138 16:16:30 -59.123348 0.3418 BFGS: 139 16:16:30 -59.127830 0.3277 BFGS: 140 16:16:30 -59.132225 0.3126 BFGS: 141 16:16:30 -59.136498 0.2964 BFGS: 142 16:16:30 -59.140618 0.2792 BFGS: 143 16:16:30 -59.144553 0.2612 BFGS: 144 16:16:30 -59.148275 0.2424 BFGS: 145 16:16:30 -59.151753 0.2228 BFGS: 146 16:16:30 -59.154961 0.2023 BFGS: 147 16:16:30 -59.157869 0.1811 BFGS: 148 16:16:30 -59.160450 0.1591 BFGS: 149 16:16:30 -59.162676 0.1363 BFGS: 150 16:16:30 -59.164518 0.1127 BFGS: 151 16:16:30 -59.165945 0.0949 BFGS: 152 16:16:30 -59.166926 0.0929 BFGS: 153 16:16:30 -59.167432 0.0925 BFGS: 154 16:16:30 -59.167544 0.0919 BFGS: 155 16:16:30 -59.167661 0.0910 BFGS: 156 16:16:30 -59.167742 0.0905 BFGS: 157 16:16:30 -59.167859 0.0901 BFGS: 158 16:16:30 -59.167959 0.0900 BFGS: 159 16:16:30 -59.168131 0.0900 BFGS: 160 16:16:30 -59.168415 0.0900 BFGS: 161 16:16:30 -59.168879 0.0894 BFGS: 162 16:16:30 -59.169332 0.0882 BFGS: 163 16:16:30 -59.169551 0.0872 BFGS: 164 16:16:30 -59.169602 0.0868 BFGS: 165 16:16:30 -59.169620 0.0867 BFGS: 166 16:16:31 -59.169628 0.0865 BFGS: 167 16:16:31 -59.169629 0.0865 BFGS: 168 16:16:31 -59.169632 0.0863 BFGS: 169 16:16:31 -59.169634 0.0863 BFGS: 170 16:16:31 -59.169641 0.0861 BFGS: 171 16:16:31 -59.169655 0.0859 BFGS: 172 16:16:31 -59.169697 0.0854 BFGS: 173 16:16:31 -59.169800 0.0845 BFGS: 174 16:16:31 -59.170069 0.1017 BFGS: 175 16:16:31 -59.170736 0.1256 BFGS: 176 16:16:31 -59.172279 0.1531 BFGS: 177 16:16:31 -59.174327 0.1616 BFGS: 178 16:16:31 -59.176732 0.1515 BFGS: 179 16:16:31 -59.179281 0.1234 BFGS: 180 16:16:31 -59.181540 0.0744 BFGS: 181 16:16:31 -59.182505 0.0121 BFGS: 182 16:16:31 -59.182557 0.0035 BFGS: 183 16:16:31 -59.182570 0.0004 BFGS: 184 16:16:31 -59.182570 0.0003 BFGS: 185 16:16:31 -59.182570 0.0001 BFGS: 186 16:16:31 -59.182570 0.0000 BFGS: 187 16:16:31 -59.182570 0.0000 BFGS: 188 16:16:31 -59.182570 0.0000 BFGS: 189 16:16:31 -59.182570 0.0000 BFGS: 190 16:16:31 -59.182570 0.0000 BFGS: 191 16:16:31 -59.182570 0.0000 BFGS: 192 16:16:31 -59.182570 0.0000 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