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 12:12:16 -69.322764 21.430815 BFGS: 1 12:12:16 -72.545357 21.287053 BFGS: 2 12:12:16 -75.494242 20.458690 BFGS: 3 12:12:16 -78.501963 19.904019 BFGS: 4 12:12:16 -81.402478 19.367591 BFGS: 5 12:12:16 -84.212810 18.813303 BFGS: 6 12:12:16 -86.927831 18.337675 BFGS: 7 12:12:16 -89.561090 17.904956 BFGS: 8 12:12:16 -92.104607 17.473331 BFGS: 9 12:12:16 -94.564394 17.045794 BFGS: 10 12:12:16 -96.955042 16.643558 BFGS: 11 12:12:17 -99.264536 16.237584 BFGS: 12 12:12:17 -101.500578 15.850295 BFGS: 13 12:12:17 -103.662138 15.462762 BFGS: 14 12:12:17 -105.759861 15.099810 BFGS: 15 12:12:17 -107.797901 14.716289 BFGS: 16 12:12:17 -109.785474 14.358366 BFGS: 17 12:12:17 -111.716544 13.997732 BFGS: 18 12:12:17 -113.594690 13.642300 BFGS: 19 12:12:17 -115.422198 13.300983 BFGS: 20 12:12:17 -117.198394 12.954867 BFGS: 21 12:12:17 -118.926386 12.624432 BFGS: 22 12:12:17 -120.604858 12.293750 BFGS: 23 12:12:17 -122.236106 11.972385 BFGS: 24 12:12:17 -123.820519 11.655193 BFGS: 25 12:12:17 -125.359385 11.344499 BFGS: 26 12:12:17 -126.853526 11.039086 BFGS: 27 12:12:17 -128.303934 10.739334 BFGS: 28 12:12:17 -129.711500 10.444942 BFGS: 29 12:12:17 -131.077595 10.163181 BFGS: 30 12:12:17 -132.409289 9.896547 BFGS: 31 12:12:17 -133.728659 9.832227 BFGS: 32 12:12:17 -135.053109 9.839233 BFGS: 33 12:12:17 -136.387893 9.846788 BFGS: 34 12:12:17 -137.749827 9.856497 BFGS: 35 12:12:17 -139.166741 9.869262 BFGS: 36 12:12:17 -140.675296 9.893222 BFGS: 37 12:12:17 -142.291938 9.923860 BFGS: 38 12:12:17 -143.932032 9.955435 BFGS: 39 12:12:17 -145.432567 9.970390 BFGS: 40 12:12:17 -146.802313 9.971075 BFGS: 41 12:12:17 -148.115112 9.971384 BFGS: 42 12:12:17 -149.413483 9.972860 BFGS: 43 12:12:17 -150.713277 9.972657 BFGS: 44 12:12:17 -152.014224 9.967302 BFGS: 45 12:12:17 -153.307333 9.954153 BFGS: 46 12:12:17 -154.578910 9.931363 BFGS: 47 12:12:17 -155.818171 9.898777 BFGS: 48 12:12:17 -157.022868 9.870494 BFGS: 49 12:12:17 -158.193840 9.841652 BFGS: 50 12:12:17 -159.331598 9.807277 BFGS: 51 12:12:17 -160.439139 9.767608 BFGS: 52 12:12:17 -161.519613 9.722506 BFGS: 53 12:12:17 -162.575855 9.671843 BFGS: 54 12:12:17 -163.610191 9.615337 BFGS: 55 12:12:17 -164.624494 9.552499 BFGS: 56 12:12:17 -165.620247 9.482665 BFGS: 57 12:12:17 -166.598594 9.405039 BFGS: 58 12:12:17 -167.560365 9.318743 BFGS: 59 12:12:17 -168.506106 9.222841 BFGS: 60 12:12:17 -169.436107 9.116655 BFGS: 61 12:12:17 -170.351406 9.008635 BFGS: 62 12:12:17 -171.258757 8.893441 BFGS: 63 12:12:17 -172.164441 8.771620 BFGS: 64 12:12:17 -173.073742 8.641085 BFGS: 65 12:12:17 -173.985371 8.497487 BFGS: 66 12:12:17 -174.896425 8.339009 BFGS: 67 12:12:17 -175.801193 8.161476 BFGS: 68 12:12:18 -176.702195 7.965700 BFGS: 69 12:12:18 -177.600849 7.752205 BFGS: 70 12:12:18 -178.497141 7.520399 BFGS: 71 12:12:18 -179.390250 7.269270 BFGS: 72 12:12:18 -180.278536 6.997489 BFGS: 73 12:12:18 -181.159378 6.703419 BFGS: 74 12:12:18 -182.028956 6.385114 BFGS: 75 12:12:18 -182.882009 6.040353 BFGS: 76 12:12:18 -183.711666 5.666756 BFGS: 77 12:12:18 -184.509411 5.606360 BFGS: 78 12:12:18 -185.265271 5.413189 BFGS: 79 12:12:18 -185.968291 5.058585 BFGS: 80 12:12:18 -186.607260 4.544301 BFGS: 81 12:12:18 -187.171635 3.885261 BFGS: 82 12:12:18 -187.652489 3.109451 BFGS: 83 12:12:18 -188.043387 2.330578 BFGS: 84 12:12:18 -188.341138 2.245502 BFGS: 85 12:12:18 -188.546614 2.217399 BFGS: 86 12:12:18 -188.666696 2.183410 BFGS: 87 12:12:18 -188.717717 2.146658 BFGS: 88 12:12:18 -188.759742 2.105926 BFGS: 89 12:12:18 -188.865120 1.947945 BFGS: 90 12:12:18 -188.968689 1.732136 BFGS: 91 12:12:18 -189.076370 1.521110 BFGS: 92 12:12:18 -189.176407 1.673128 BFGS: 93 12:12:18 -189.256384 1.902776 BFGS: 94 12:12:18 -189.341720 2.055512 BFGS: 95 12:12:18 -189.424895 1.613485 BFGS: 96 12:12:18 -189.512928 1.116830 BFGS: 97 12:12:18 -189.570304 0.842123 BFGS: 98 12:12:18 -189.636593 0.716523 BFGS: 99 12:12:18 -189.660569 0.862530 BFGS: 100 12:12:18 -189.675803 0.909903 BFGS: 101 12:12:18 -189.686467 0.927890 BFGS: 102 12:12:18 -189.699186 0.934764 BFGS: 103 12:12:18 -189.713368 0.926921 BFGS: 104 12:12:18 -189.733708 0.889438 BFGS: 105 12:12:18 -189.754525 0.840626 BFGS: 106 12:12:18 -189.774808 0.796564 BFGS: 107 12:12:18 -189.791561 0.808473 BFGS: 108 12:12:18 -189.801184 1.023630 BFGS: 109 12:12:18 -189.811380 1.256355 BFGS: 110 12:12:18 -189.830384 1.547648 BFGS: 111 12:12:18 -189.850844 1.743759 BFGS: 112 12:12:18 -189.893239 1.873602 BFGS: 113 12:12:18 -189.980488 1.925128 BFGS: 114 12:12:18 -190.143543 1.891373 BFGS: 115 12:12:18 -190.420214 1.794434 BFGS: 116 12:12:18 -190.835137 1.864335 BFGS: 117 12:12:18 -191.370619 2.073469 BFGS: 118 12:12:18 -191.974151 2.356750 BFGS: 119 12:12:18 -192.585812 2.577325 BFGS: 120 12:12:18 -193.184699 2.735851 BFGS: 121 12:12:18 -193.743216 2.832450 BFGS: 122 12:12:18 -194.241491 2.877814 BFGS: 123 12:12:18 -194.668436 2.878187 BFGS: 124 12:12:18 -195.026279 2.842029 BFGS: 125 12:12:18 -195.324334 2.778417 BFGS: 126 12:12:18 -195.573678 2.695470 BFGS: 127 12:12:18 -195.784669 2.599757 BFGS: 128 12:12:18 -195.966141 2.496287 BFGS: 129 12:12:18 -196.125295 2.388747 BFGS: 130 12:12:18 -196.267834 2.279782 BFGS: 131 12:12:18 -196.398174 2.171232 BFGS: 132 12:12:18 -196.519666 2.064334 BFGS: 133 12:12:18 -196.634800 1.959871 BFGS: 134 12:12:18 -196.745389 1.858293 BFGS: 135 12:12:18 -196.852719 1.759810 BFGS: 136 12:12:18 -196.957659 1.660326 BFGS: 137 12:12:18 -197.037933 1.322764 BFGS: 138 12:12:18 -197.102186 1.235054 BFGS: 139 12:12:18 -197.157635 1.151279 BFGS: 140 12:12:18 -197.204198 1.029416 BFGS: 141 12:12:18 -197.241113 0.856303 BFGS: 142 12:12:18 -197.267182 0.632191 BFGS: 143 12:12:18 -197.279458 0.622373 BFGS: 144 12:12:18 -197.285769 0.533305 BFGS: 145 12:12:18 -197.292851 0.311618 BFGS: 146 12:12:18 -197.294323 0.206916 BFGS: 147 12:12:18 -197.294940 0.135266 BFGS: 148 12:12:18 -197.295324 0.076074 BFGS: 149 12:12:18 -197.295550 0.033114 BFGS: 150 12:12:18 -197.295634 0.023965 BFGS: 151 12:12:18 -197.295680 0.017614 BFGS: 152 12:12:18 -197.295707 0.009906 BFGS: 153 12:12:18 -197.295714 0.003435 BFGS: 154 12:12:18 -197.295716 0.001552 BFGS: 155 12:12:18 -197.295716 0.000659 BFGS: 156 12:12:19 -197.295716 0.000165 BFGS: 157 12:12:19 -197.295716 0.000034 BFGS: 158 12:12:19 -197.295716 0.000011 BFGS: 159 12:12:19 -197.295716 0.000003 BFGS: 160 12:12:19 -197.295716 0.000001 BFGS: 161 12:12:19 -197.295716 0.000000 BFGS: 162 12:12:19 -197.295716 0.000000 BFGS: 163 12:12:19 -197.295716 0.000000 BFGS: 164 12:12:19 -197.295716 0.000000 BFGS: 165 12:12:19 -197.295716 0.000000 BFGS: 166 12:12:19 -197.295716 0.000000 BFGS: 167 12:12:19 -197.295716 0.000000 Minimization converged after 167 steps. Maximum force component: 4.968351236704795e-09 eV/Angstrom Maximum stress component: 1.9729034058900816e-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 = [[1.49869461e-31 1.60629604e-31 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, -8.345353736177784e-17, -3.002195999420404e-15], [-1.7721245221035788, 3.069409709622115, 2.6739217951707232e-15], [-4.194550707013328e-14, 1.913514562526263e-14, 37.66187352110305]]) forces = [[ 3.16844292e-24 -1.44541543e-24 -2.84486845e-09] [ 3.16844416e-24 -1.44541543e-24 -2.84486845e-09] [ 3.16844292e-24 -1.44541543e-24 -2.84486845e-09] [ 2.38498857e-24 -1.08800884e-24 -2.14142565e-09] [ 2.38498982e-24 -1.08800991e-24 -2.14142565e-09] [ 2.38498982e-24 -1.08800991e-24 -2.14142565e-09] [-2.72664760e-24 1.24387098e-24 2.44819206e-09] [-2.72664760e-24 1.24387098e-24 2.44819206e-09] [-2.72664760e-24 1.24387098e-24 2.44819206e-09] [ 1.79322281e-25 -8.18048825e-26 -1.61009770e-10] [ 1.79322902e-25 -8.18054206e-26 -1.61009770e-10] [ 1.79321660e-25 -8.18032683e-26 -1.61009770e-10] [ 4.49923967e-24 -2.05250933e-24 -4.03976591e-09] [ 4.49923967e-24 -2.05250933e-24 -4.03976591e-09] [ 4.49924092e-24 -2.05251041e-24 -4.03976591e-09] [ 7.70371592e-26 -3.51436271e-26 -6.91698336e-11] [ 7.70371592e-26 -3.51436271e-26 -6.91698336e-11] [ 7.70371592e-26 -3.51436271e-26 -6.91698336e-11] [-5.53344409e-24 2.52430467e-24 4.96835124e-09] [-5.53344533e-24 2.52430467e-24 4.96835124e-09] [-5.53344409e-24 2.52430467e-24 4.96835124e-09] [ 1.51492255e-24 -6.91095448e-25 -1.36020847e-09] [ 1.51492503e-24 -6.91095448e-25 -1.36020847e-09] [ 1.51492255e-24 -6.91095448e-25 -1.36020847e-09] [-3.31769310e-24 1.51349808e-24 2.97888278e-09] [-3.31769372e-24 1.51349862e-24 2.97888278e-09] [-3.31769372e-24 1.51349862e-24 2.97888278e-09] [-2.46156547e-25 1.12292263e-25 2.21022574e-10] [-2.46156547e-25 1.12292263e-25 2.21022574e-10] [-2.46155304e-25 1.12291187e-25 2.21022574e-10]] stress = [ 1.97290341e-10 1.97290341e-10 4.19212970e-11 -9.80389587e-26 2.23685474e-25 5.94692988e-26] energy per atom = -6.576523855811388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0