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 15:59:09 -69.322764 21.4308 BFGS: 1 15:59:09 -72.545357 21.2871 BFGS: 2 15:59:09 -75.494242 20.4587 BFGS: 3 15:59:09 -78.501963 19.9040 BFGS: 4 15:59:09 -81.402478 19.3676 BFGS: 5 15:59:09 -84.212810 18.8133 BFGS: 6 15:59:09 -86.927831 18.3377 BFGS: 7 15:59:09 -89.561090 17.9050 BFGS: 8 15:59:09 -92.104607 17.4733 BFGS: 9 15:59:09 -94.564394 17.0458 BFGS: 10 15:59:09 -96.955042 16.6436 BFGS: 11 15:59:09 -99.264536 16.2376 BFGS: 12 15:59:09 -101.500578 15.8503 BFGS: 13 15:59:09 -103.662138 15.4628 BFGS: 14 15:59:09 -105.759861 15.0998 BFGS: 15 15:59:09 -107.797901 14.7163 BFGS: 16 15:59:09 -109.785474 14.3584 BFGS: 17 15:59:09 -111.716544 13.9977 BFGS: 18 15:59:09 -113.594690 13.6423 BFGS: 19 15:59:09 -115.422198 13.3010 BFGS: 20 15:59:09 -117.198394 12.9549 BFGS: 21 15:59:09 -118.926386 12.6244 BFGS: 22 15:59:09 -120.604858 12.2938 BFGS: 23 15:59:09 -122.236106 11.9724 BFGS: 24 15:59:09 -123.820519 11.6552 BFGS: 25 15:59:09 -125.359385 11.3445 BFGS: 26 15:59:09 -126.853526 11.0391 BFGS: 27 15:59:09 -128.303934 10.7393 BFGS: 28 15:59:09 -129.711500 10.4449 BFGS: 29 15:59:09 -131.077595 10.1632 BFGS: 30 15:59:09 -132.409289 9.8965 BFGS: 31 15:59:09 -133.728659 9.8322 BFGS: 32 15:59:09 -135.053109 9.8392 BFGS: 33 15:59:09 -136.387893 9.8468 BFGS: 34 15:59:09 -137.749827 9.8565 BFGS: 35 15:59:09 -139.166741 9.8693 BFGS: 36 15:59:09 -140.675296 9.8932 BFGS: 37 15:59:09 -142.291938 9.9239 BFGS: 38 15:59:09 -143.932032 9.9554 BFGS: 39 15:59:09 -145.432567 9.9704 BFGS: 40 15:59:09 -146.802313 9.9711 BFGS: 41 15:59:09 -148.115112 9.9714 BFGS: 42 15:59:09 -149.413483 9.9729 BFGS: 43 15:59:09 -150.713277 9.9727 BFGS: 44 15:59:09 -152.014224 9.9673 BFGS: 45 15:59:09 -153.307333 9.9542 BFGS: 46 15:59:09 -154.578910 9.9314 BFGS: 47 15:59:09 -155.818171 9.8988 BFGS: 48 15:59:09 -157.022868 9.8705 BFGS: 49 15:59:09 -158.193840 9.8417 BFGS: 50 15:59:09 -159.331598 9.8073 BFGS: 51 15:59:09 -160.439139 9.7676 BFGS: 52 15:59:09 -161.519613 9.7225 BFGS: 53 15:59:09 -162.575855 9.6718 BFGS: 54 15:59:09 -163.610191 9.6153 BFGS: 55 15:59:10 -164.624494 9.5525 BFGS: 56 15:59:10 -165.620247 9.4827 BFGS: 57 15:59:10 -166.598594 9.4050 BFGS: 58 15:59:10 -167.560365 9.3187 BFGS: 59 15:59:10 -168.506106 9.2228 BFGS: 60 15:59:10 -169.436107 9.1167 BFGS: 61 15:59:10 -170.351406 9.0086 BFGS: 62 15:59:10 -171.258757 8.8934 BFGS: 63 15:59:10 -172.164441 8.7716 BFGS: 64 15:59:10 -173.073742 8.6411 BFGS: 65 15:59:10 -173.985371 8.4975 BFGS: 66 15:59:10 -174.896425 8.3390 BFGS: 67 15:59:10 -175.801193 8.1615 BFGS: 68 15:59:10 -176.702195 7.9657 BFGS: 69 15:59:10 -177.600849 7.7522 BFGS: 70 15:59:10 -178.497141 7.5204 BFGS: 71 15:59:10 -179.390250 7.2693 BFGS: 72 15:59:10 -180.278536 6.9975 BFGS: 73 15:59:10 -181.159378 6.7034 BFGS: 74 15:59:10 -182.028956 6.3851 BFGS: 75 15:59:10 -182.882009 6.0404 BFGS: 76 15:59:10 -183.711666 5.6668 BFGS: 77 15:59:10 -184.509411 5.6064 BFGS: 78 15:59:10 -185.265271 5.4132 BFGS: 79 15:59:10 -185.968291 5.0586 BFGS: 80 15:59:10 -186.607260 4.5443 BFGS: 81 15:59:10 -187.171635 3.8853 BFGS: 82 15:59:10 -187.652489 3.1095 BFGS: 83 15:59:10 -188.043387 2.3306 BFGS: 84 15:59:10 -188.341138 2.2455 BFGS: 85 15:59:10 -188.546614 2.2174 BFGS: 86 15:59:10 -188.666696 2.1834 BFGS: 87 15:59:10 -188.717717 2.1467 BFGS: 88 15:59:10 -188.759742 2.1059 BFGS: 89 15:59:10 -188.865120 1.9479 BFGS: 90 15:59:10 -188.968689 1.7321 BFGS: 91 15:59:10 -189.076370 1.5211 BFGS: 92 15:59:10 -189.176407 1.6731 BFGS: 93 15:59:10 -189.256384 1.9028 BFGS: 94 15:59:10 -189.341720 2.0555 BFGS: 95 15:59:10 -189.424895 1.6135 BFGS: 96 15:59:10 -189.512928 1.1168 BFGS: 97 15:59:10 -189.570304 0.8421 BFGS: 98 15:59:10 -189.636593 0.7165 BFGS: 99 15:59:10 -189.660569 0.8625 BFGS: 100 15:59:10 -189.675803 0.9099 BFGS: 101 15:59:10 -189.686467 0.9279 BFGS: 102 15:59:10 -189.699186 0.9348 BFGS: 103 15:59:10 -189.713368 0.9269 BFGS: 104 15:59:10 -189.733708 0.8894 BFGS: 105 15:59:10 -189.754525 0.8406 BFGS: 106 15:59:10 -189.774808 0.7966 BFGS: 107 15:59:10 -189.791561 0.8085 BFGS: 108 15:59:10 -189.801184 1.0236 BFGS: 109 15:59:10 -189.811380 1.2564 BFGS: 110 15:59:10 -189.830384 1.5476 BFGS: 111 15:59:10 -189.850844 1.7438 BFGS: 112 15:59:10 -189.893239 1.8736 BFGS: 113 15:59:10 -189.980488 1.9251 BFGS: 114 15:59:10 -190.143543 1.8914 BFGS: 115 15:59:10 -190.420214 1.7944 BFGS: 116 15:59:10 -190.835137 1.8643 BFGS: 117 15:59:10 -191.370619 2.0735 BFGS: 118 15:59:10 -191.974151 2.3568 BFGS: 119 15:59:10 -192.585812 2.5773 BFGS: 120 15:59:10 -193.184699 2.7359 BFGS: 121 15:59:10 -193.743216 2.8325 BFGS: 122 15:59:10 -194.241491 2.8778 BFGS: 123 15:59:10 -194.668436 2.8782 BFGS: 124 15:59:10 -195.026279 2.8420 BFGS: 125 15:59:10 -195.324334 2.7784 BFGS: 126 15:59:10 -195.573678 2.6955 BFGS: 127 15:59:10 -195.784669 2.5998 BFGS: 128 15:59:10 -195.966141 2.4963 BFGS: 129 15:59:10 -196.125295 2.3887 BFGS: 130 15:59:10 -196.267834 2.2798 BFGS: 131 15:59:10 -196.398174 2.1712 BFGS: 132 15:59:10 -196.519666 2.0643 BFGS: 133 15:59:10 -196.634800 1.9599 BFGS: 134 15:59:10 -196.745389 1.8583 BFGS: 135 15:59:10 -196.852719 1.7598 BFGS: 136 15:59:10 -196.957659 1.6603 BFGS: 137 15:59:10 -197.037933 1.3228 BFGS: 138 15:59:11 -197.102186 1.2351 BFGS: 139 15:59:11 -197.157635 1.1513 BFGS: 140 15:59:11 -197.204198 1.0294 BFGS: 141 15:59:11 -197.241113 0.8563 BFGS: 142 15:59:11 -197.267182 0.6322 BFGS: 143 15:59:11 -197.279458 0.6224 BFGS: 144 15:59:11 -197.285769 0.5333 BFGS: 145 15:59:11 -197.292851 0.3116 BFGS: 146 15:59:11 -197.294323 0.2069 BFGS: 147 15:59:11 -197.294940 0.1353 BFGS: 148 15:59:11 -197.295324 0.0761 BFGS: 149 15:59:11 -197.295550 0.0331 BFGS: 150 15:59:11 -197.295634 0.0240 BFGS: 151 15:59:11 -197.295680 0.0176 BFGS: 152 15:59:11 -197.295707 0.0099 BFGS: 153 15:59:11 -197.295714 0.0034 BFGS: 154 15:59:11 -197.295716 0.0016 BFGS: 155 15:59:11 -197.295716 0.0007 BFGS: 156 15:59:11 -197.295716 0.0002 BFGS: 157 15:59:11 -197.295716 0.0000 BFGS: 158 15:59:11 -197.295716 0.0000 BFGS: 159 15:59:11 -197.295716 0.0000 BFGS: 160 15:59:11 -197.295716 0.0000 BFGS: 161 15:59:11 -197.295716 0.0000 BFGS: 162 15:59:11 -197.295716 0.0000 BFGS: 163 15:59:11 -197.295716 0.0000 BFGS: 164 15:59:11 -197.295716 0.0000 BFGS: 165 15:59:11 -197.295716 0.0000 BFGS: 166 15:59:11 -197.295716 0.0000 BFGS: 167 15:59:11 -197.295716 0.0000 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