element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 11:27:09 -69.322764 21.430815 BFGS: 1 11:27:10 -72.545357 21.287053 BFGS: 2 11:27:10 -75.494242 20.458690 BFGS: 3 11:27:10 -78.501963 19.904019 BFGS: 4 11:27:10 -81.402478 19.367591 BFGS: 5 11:27:10 -84.212810 18.813303 BFGS: 6 11:27:11 -86.927831 18.337675 BFGS: 7 11:27:11 -89.561090 17.904956 BFGS: 8 11:27:11 -92.104607 17.473331 BFGS: 9 11:27:11 -94.564394 17.045794 BFGS: 10 11:27:11 -96.955042 16.643558 BFGS: 11 11:27:11 -99.264536 16.237584 BFGS: 12 11:27:11 -101.500578 15.850295 BFGS: 13 11:27:11 -103.662138 15.462762 BFGS: 14 11:27:11 -105.759861 15.099810 BFGS: 15 11:27:11 -107.797901 14.716289 BFGS: 16 11:27:11 -109.785474 14.358366 BFGS: 17 11:27:11 -111.716544 13.997732 BFGS: 18 11:27:11 -113.594690 13.642300 BFGS: 19 11:27:11 -115.422198 13.300983 BFGS: 20 11:27:11 -117.198394 12.954867 BFGS: 21 11:27:11 -118.926386 12.624432 BFGS: 22 11:27:11 -120.604858 12.293750 BFGS: 23 11:27:11 -122.236106 11.972385 BFGS: 24 11:27:11 -123.820519 11.655193 BFGS: 25 11:27:11 -125.359385 11.344499 BFGS: 26 11:27:12 -126.853526 11.039086 BFGS: 27 11:27:12 -128.303934 10.739334 BFGS: 28 11:27:12 -129.711500 10.444942 BFGS: 29 11:27:12 -131.077595 10.163181 BFGS: 30 11:27:12 -132.409289 9.896547 BFGS: 31 11:27:12 -133.728659 9.832227 BFGS: 32 11:27:12 -135.053109 9.839233 BFGS: 33 11:27:12 -136.387893 9.846788 BFGS: 34 11:27:12 -137.749827 9.856497 BFGS: 35 11:27:12 -139.166741 9.869262 BFGS: 36 11:27:12 -140.675296 9.893222 BFGS: 37 11:27:12 -142.291938 9.923860 BFGS: 38 11:27:12 -143.932032 9.955435 BFGS: 39 11:27:12 -145.432567 9.970390 BFGS: 40 11:27:12 -146.802313 9.971075 BFGS: 41 11:27:12 -148.115112 9.971384 BFGS: 42 11:27:12 -149.413483 9.972860 BFGS: 43 11:27:12 -150.713277 9.972657 BFGS: 44 11:27:12 -152.014224 9.967302 BFGS: 45 11:27:12 -153.307333 9.954153 BFGS: 46 11:27:12 -154.578910 9.931363 BFGS: 47 11:27:12 -155.818171 9.898777 BFGS: 48 11:27:12 -157.022868 9.870494 BFGS: 49 11:27:12 -158.193840 9.841652 BFGS: 50 11:27:12 -159.331598 9.807277 BFGS: 51 11:27:12 -160.439139 9.767608 BFGS: 52 11:27:12 -161.519613 9.722506 BFGS: 53 11:27:12 -162.575855 9.671843 BFGS: 54 11:27:12 -163.610191 9.615337 BFGS: 55 11:27:12 -164.624494 9.552499 BFGS: 56 11:27:12 -165.620247 9.482665 BFGS: 57 11:27:12 -166.598594 9.405039 BFGS: 58 11:27:12 -167.560365 9.318743 BFGS: 59 11:27:12 -168.506106 9.222841 BFGS: 60 11:27:12 -169.436107 9.116655 BFGS: 61 11:27:12 -170.351406 9.008635 BFGS: 62 11:27:12 -171.258757 8.893441 BFGS: 63 11:27:12 -172.164441 8.771620 BFGS: 64 11:27:12 -173.073742 8.641085 BFGS: 65 11:27:12 -173.985371 8.497487 BFGS: 66 11:27:12 -174.896425 8.339009 BFGS: 67 11:27:12 -175.801193 8.161476 BFGS: 68 11:27:12 -176.702195 7.965700 BFGS: 69 11:27:12 -177.600849 7.752205 BFGS: 70 11:27:12 -178.497141 7.520399 BFGS: 71 11:27:12 -179.390250 7.269270 BFGS: 72 11:27:12 -180.278536 6.997489 BFGS: 73 11:27:12 -181.159378 6.703419 BFGS: 74 11:27:12 -182.028956 6.385114 BFGS: 75 11:27:12 -182.882009 6.040353 BFGS: 76 11:27:12 -183.711666 5.666756 BFGS: 77 11:27:12 -184.509411 5.606360 BFGS: 78 11:27:12 -185.265271 5.413189 BFGS: 79 11:27:12 -185.968291 5.058585 BFGS: 80 11:27:12 -186.607260 4.544301 BFGS: 81 11:27:12 -187.171635 3.885261 BFGS: 82 11:27:12 -187.652489 3.109451 BFGS: 83 11:27:12 -188.043387 2.330578 BFGS: 84 11:27:12 -188.341138 2.245502 BFGS: 85 11:27:12 -188.546614 2.217399 BFGS: 86 11:27:12 -188.666696 2.183410 BFGS: 87 11:27:12 -188.717717 2.146658 BFGS: 88 11:27:12 -188.759742 2.105926 BFGS: 89 11:27:12 -188.865120 1.947945 BFGS: 90 11:27:12 -188.968689 1.732136 BFGS: 91 11:27:12 -189.076370 1.521110 BFGS: 92 11:27:12 -189.176407 1.673128 BFGS: 93 11:27:12 -189.256384 1.902776 BFGS: 94 11:27:13 -189.341720 2.055512 BFGS: 95 11:27:13 -189.424895 1.613485 BFGS: 96 11:27:13 -189.512928 1.116830 BFGS: 97 11:27:13 -189.570304 0.842123 BFGS: 98 11:27:13 -189.636593 0.716523 BFGS: 99 11:27:13 -189.660569 0.862530 BFGS: 100 11:27:13 -189.675803 0.909903 BFGS: 101 11:27:13 -189.686467 0.927890 BFGS: 102 11:27:13 -189.699186 0.934764 BFGS: 103 11:27:13 -189.713368 0.926921 BFGS: 104 11:27:13 -189.733708 0.889438 BFGS: 105 11:27:13 -189.754525 0.840626 BFGS: 106 11:27:13 -189.774808 0.796564 BFGS: 107 11:27:13 -189.791561 0.808473 BFGS: 108 11:27:13 -189.801184 1.023630 BFGS: 109 11:27:13 -189.811380 1.256355 BFGS: 110 11:27:13 -189.830384 1.547648 BFGS: 111 11:27:13 -189.850844 1.743759 BFGS: 112 11:27:13 -189.893239 1.873602 BFGS: 113 11:27:13 -189.980488 1.925128 BFGS: 114 11:27:13 -190.143543 1.891373 BFGS: 115 11:27:13 -190.420214 1.794434 BFGS: 116 11:27:13 -190.835137 1.864335 BFGS: 117 11:27:13 -191.370619 2.073469 BFGS: 118 11:27:13 -191.974151 2.356750 BFGS: 119 11:27:13 -192.585812 2.577325 BFGS: 120 11:27:13 -193.184699 2.735851 BFGS: 121 11:27:14 -193.743216 2.832450 BFGS: 122 11:27:14 -194.241491 2.877814 BFGS: 123 11:27:14 -194.668436 2.878187 BFGS: 124 11:27:14 -195.026279 2.842029 BFGS: 125 11:27:14 -195.324334 2.778417 BFGS: 126 11:27:14 -195.573678 2.695470 BFGS: 127 11:27:14 -195.784669 2.599757 BFGS: 128 11:27:14 -195.966141 2.496287 BFGS: 129 11:27:14 -196.125295 2.388747 BFGS: 130 11:27:14 -196.267834 2.279782 BFGS: 131 11:27:14 -196.398174 2.171232 BFGS: 132 11:27:14 -196.519666 2.064334 BFGS: 133 11:27:14 -196.634800 1.959871 BFGS: 134 11:27:15 -196.745389 1.858293 BFGS: 135 11:27:15 -196.852719 1.759810 BFGS: 136 11:27:15 -196.957659 1.660326 BFGS: 137 11:27:15 -197.037933 1.322764 BFGS: 138 11:27:15 -197.102186 1.235054 BFGS: 139 11:27:15 -197.157635 1.151279 BFGS: 140 11:27:15 -197.204198 1.029416 BFGS: 141 11:27:15 -197.241113 0.856303 BFGS: 142 11:27:15 -197.267182 0.632191 BFGS: 143 11:27:15 -197.279458 0.622373 BFGS: 144 11:27:15 -197.285769 0.533305 BFGS: 145 11:27:16 -197.292851 0.311618 BFGS: 146 11:27:16 -197.294323 0.206916 BFGS: 147 11:27:16 -197.294940 0.135266 BFGS: 148 11:27:16 -197.295324 0.076074 BFGS: 149 11:27:16 -197.295550 0.033114 BFGS: 150 11:27:16 -197.295634 0.023965 BFGS: 151 11:27:16 -197.295680 0.017614 BFGS: 152 11:27:16 -197.295707 0.009906 BFGS: 153 11:27:17 -197.295714 0.003435 BFGS: 154 11:27:17 -197.295716 0.001552 BFGS: 155 11:27:17 -197.295716 0.000659 BFGS: 156 11:27:17 -197.295716 0.000165 BFGS: 157 11:27:17 -197.295716 0.000034 BFGS: 158 11:27:17 -197.295716 0.000011 BFGS: 159 11:27:17 -197.295716 0.000003 BFGS: 160 11:27:17 -197.295716 0.000001 BFGS: 161 11:27:17 -197.295716 0.000000 BFGS: 162 11:27:17 -197.295716 0.000000 BFGS: 163 11:27:17 -197.295716 0.000000 BFGS: 164 11:27:17 -197.295716 0.000000 BFGS: 165 11:27:17 -197.295716 0.000000 BFGS: 166 11:27:17 -197.295716 0.000000 BFGS: 167 11:27:17 -197.295716 0.000000 Minimization converged after 167 steps. Maximum force component: 4.9680455234976765e-09 eV/Angstrom Maximum stress component: 1.9729297825960184e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.40944406e-32 9.90323621e-01] [6.66666667e-01 3.33333333e-01 3.23656954e-01] [3.33333333e-01 6.66666667e-01 6.56990287e-01] [0.00000000e+00 0.00000000e+00 1.32603680e-01] [6.66666667e-01 3.33333333e-01 4.65937013e-01] [3.33333333e-01 6.66666667e-01 7.99270346e-01] [1.93704530e-18 0.00000000e+00 4.01595461e-01] [6.66666667e-01 3.33333333e-01 7.34928794e-01] [3.33333333e-01 6.66666667e-01 6.82621273e-02] [0.00000000e+00 0.00000000e+00 5.85435356e-01] [6.66666667e-01 3.33333333e-01 9.18768689e-01] [3.33333333e-01 6.66666667e-01 2.52102022e-01] [0.00000000e+00 1.00000000e+00 8.73279073e-01] [6.66666667e-01 3.33333333e-01 2.06612406e-01] [3.33333333e-01 6.66666667e-01 5.39945739e-01] [0.00000000e+00 0.00000000e+00 4.93052623e-02] [6.66666667e-01 3.33333333e-01 3.82638596e-01] [3.33333333e-01 6.66666667e-01 7.15971929e-01] [0.00000000e+00 0.00000000e+00 1.87127862e-01] [6.66666667e-01 3.33333333e-01 5.20461195e-01] [3.33333333e-01 6.66666667e-01 8.53794529e-01] [0.00000000e+00 0.00000000e+00 4.59375561e-01] [6.66666667e-01 3.33333333e-01 7.92708894e-01] [3.33333333e-01 6.66666667e-01 1.26042228e-01] [0.00000000e+00 0.00000000e+00 6.39618739e-01] [6.66666667e-01 3.33333333e-01 9.72952072e-01] [3.33333333e-01 6.66666667e-01 3.06285406e-01] [0.00000000e+00 1.00000000e+00 9.31244820e-01] [6.66666667e-01 3.33333333e-01 2.64578154e-01] [3.33333333e-01 6.66666667e-01 5.97911487e-01]] cellpar = Cell([[3.5442490442071577, -6.768667004513275e-17, 2.413362106003734e-16], [-1.7721245221035788, 3.069409709622116, -1.3599267976579333e-15], [-2.562447631630689e-15, -1.3404721186438696e-14, 37.66187352110305]]) forces = [[ 1.93563758e-25 1.01253733e-24 -2.84483464e-09] [ 1.93563758e-25 1.01253733e-24 -2.84483464e-09] [ 1.93563758e-25 1.01253733e-24 -2.84483464e-09] [ 1.45685700e-25 7.62156906e-25 -2.14134218e-09] [ 1.45685700e-25 7.62156906e-25 -2.14134218e-09] [ 1.45688185e-25 7.62156906e-25 -2.14134218e-09] [-1.66571934e-25 -8.71358883e-25 2.44817394e-09] [-1.66571934e-25 -8.71358883e-25 2.44817394e-09] [-1.66571934e-25 -8.71358883e-25 2.44817394e-09] [ 1.09439763e-26 5.72503214e-26 -1.60850370e-10] [ 1.09439763e-26 5.72503214e-26 -1.60850370e-10] [ 1.09464615e-26 5.72481691e-26 -1.60850370e-10] [ 2.74864529e-25 1.43788482e-24 -4.03987181e-09] [ 2.74864529e-25 1.43788482e-24 -4.03987181e-09] [ 2.74863908e-25 1.43788482e-24 -4.03987181e-09] [ 4.66635845e-27 2.44107365e-26 -6.85843486e-11] [ 4.66635845e-27 2.44107365e-26 -6.85843486e-11] [ 4.66635845e-27 2.44107365e-26 -6.85843486e-11] [-3.38014594e-25 -1.76824520e-24 4.96804552e-09] [-3.38013351e-25 -1.76824520e-24 4.96804552e-09] [-3.38015293e-25 -1.76824359e-24 4.96804552e-09] [ 9.25662707e-26 4.84190998e-25 -1.36039400e-09] [ 9.25637854e-26 4.84190998e-25 -1.36039400e-09] [ 9.25662707e-26 4.84190998e-25 -1.36039400e-09] [-2.02647792e-25 -1.06011958e-24 2.97849440e-09] [-2.02649035e-25 -1.06011851e-24 2.97849440e-09] [-2.02646550e-25 -1.06011851e-24 2.97849440e-09] [-1.50677651e-26 -7.87101415e-26 2.21168019e-10] [-1.50677651e-26 -7.87058369e-26 2.21168019e-10] [-1.50677651e-26 -7.87101415e-26 2.21168019e-10]] stress = [ 1.97292978e-10 1.97292978e-10 4.19198750e-11 2.04125665e-25 -1.92045650e-25 -1.88351293e-26] energy per atom = -6.576523855811393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0