element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 15:31:18 -64.577501 21.3902 BFGS: 1 15:31:18 -67.760808 21.0868 BFGS: 2 15:31:18 -70.692095 20.2847 BFGS: 3 15:31:18 -73.672511 19.6936 BFGS: 4 15:31:18 -76.558885 19.1928 BFGS: 5 15:31:18 -79.349903 18.6817 BFGS: 6 15:31:18 -82.063001 18.1940 BFGS: 7 15:31:18 -84.687967 17.7094 BFGS: 8 15:31:18 -87.229856 17.2414 BFGS: 9 15:31:18 -89.690129 16.7822 BFGS: 10 15:31:18 -92.079909 16.3292 BFGS: 11 15:31:18 -94.392347 15.8998 BFGS: 12 15:31:18 -96.624445 15.4546 BFGS: 13 15:31:18 -98.794721 15.0561 BFGS: 14 15:31:18 -100.889473 14.6361 BFGS: 15 15:31:18 -102.917719 14.2385 BFGS: 16 15:31:18 -104.882484 13.8514 BFGS: 17 15:31:18 -106.787350 13.4602 BFGS: 18 15:31:18 -108.635665 13.0864 BFGS: 19 15:31:19 -110.427645 12.7133 BFGS: 20 15:31:19 -112.165830 12.3482 BFGS: 21 15:31:19 -113.851945 11.9915 BFGS: 22 15:31:19 -115.486185 11.6398 BFGS: 23 15:31:19 -117.069282 11.2950 BFGS: 24 15:31:19 -118.602790 10.9583 BFGS: 25 15:31:19 -120.087481 10.6252 BFGS: 26 15:31:19 -121.525099 10.3017 BFGS: 27 15:31:19 -122.916590 9.9912 BFGS: 28 15:31:19 -124.273687 9.7174 BFGS: 29 15:31:19 -125.630170 9.6889 BFGS: 30 15:31:19 -126.986178 9.6907 BFGS: 31 15:31:19 -128.283171 9.6426 BFGS: 32 15:31:19 -129.542215 9.6133 BFGS: 33 15:31:19 -130.809342 9.6167 BFGS: 34 15:31:19 -132.145648 9.6473 BFGS: 35 15:31:19 -133.583589 9.6795 BFGS: 36 15:31:19 -134.881409 9.6845 BFGS: 37 15:31:19 -136.157523 9.6805 BFGS: 38 15:31:19 -137.371748 9.6703 BFGS: 39 15:31:19 -138.586209 9.6757 BFGS: 40 15:31:19 -139.808798 9.6868 BFGS: 41 15:31:19 -141.177068 9.6866 BFGS: 42 15:31:19 -142.632058 9.6563 BFGS: 43 15:31:19 -144.128348 9.5959 BFGS: 44 15:31:19 -145.544632 9.5471 BFGS: 45 15:31:19 -146.937870 9.4986 BFGS: 46 15:31:19 -148.286174 9.4547 BFGS: 47 15:31:19 -149.640130 9.4157 BFGS: 48 15:31:19 -150.889560 9.3692 BFGS: 49 15:31:19 -152.186146 9.3206 BFGS: 50 15:31:19 -153.433053 9.2697 BFGS: 51 15:31:19 -154.656119 9.2167 BFGS: 52 15:31:19 -155.866289 9.1557 BFGS: 53 15:31:19 -157.059610 9.1044 BFGS: 54 15:31:19 -158.204317 9.0514 BFGS: 55 15:31:19 -159.316528 8.9882 BFGS: 56 15:31:19 -160.412077 8.9133 BFGS: 57 15:31:19 -161.511931 8.8400 BFGS: 58 15:31:19 -162.655520 8.7870 BFGS: 59 15:31:19 -163.631143 8.6687 BFGS: 60 15:31:19 -165.012712 8.5431 BFGS: 61 15:31:19 -166.298976 8.3644 BFGS: 62 15:31:19 -167.490390 8.1388 BFGS: 63 15:31:19 -168.595791 7.8719 BFGS: 64 15:31:19 -169.605446 7.5671 BFGS: 65 15:31:19 -170.528944 7.2305 BFGS: 66 15:31:19 -171.353092 6.8775 BFGS: 67 15:31:19 -172.125480 6.5009 BFGS: 68 15:31:19 -172.811192 6.1269 BFGS: 69 15:31:19 -173.488808 5.7111 BFGS: 70 15:31:19 -174.086919 5.3083 BFGS: 71 15:31:19 -174.663678 4.8683 BFGS: 72 15:31:20 -175.190408 4.4224 BFGS: 73 15:31:20 -175.683982 3.9520 BFGS: 74 15:31:20 -176.143392 4.2336 BFGS: 75 15:31:20 -176.578133 4.6223 BFGS: 76 15:31:20 -176.996619 4.9661 BFGS: 77 15:31:20 -177.404238 4.8797 BFGS: 78 15:31:20 -177.802694 3.6752 BFGS: 79 15:31:20 -178.182497 3.1794 BFGS: 80 15:31:20 -178.501529 3.1595 BFGS: 81 15:31:20 -178.646954 2.3877 BFGS: 82 15:31:20 -178.760310 1.9247 BFGS: 83 15:31:20 -178.865493 2.1055 BFGS: 84 15:31:20 -178.996604 2.6515 BFGS: 85 15:31:20 -179.149607 2.6555 BFGS: 86 15:31:20 -179.275617 2.5754 BFGS: 87 15:31:20 -179.431804 2.9623 BFGS: 88 15:31:20 -179.632978 1.9809 BFGS: 89 15:31:20 -179.753124 1.7274 BFGS: 90 15:31:20 -179.876386 1.2901 BFGS: 91 15:31:20 -179.946251 1.1273 BFGS: 92 15:31:20 -179.998754 0.9661 BFGS: 93 15:31:20 -180.060631 1.4119 BFGS: 94 15:31:20 -180.132639 1.9565 BFGS: 95 15:31:20 -180.190168 2.0536 BFGS: 96 15:31:20 -180.247236 1.9034 BFGS: 97 15:31:20 -180.301186 1.7500 BFGS: 98 15:31:20 -180.344951 1.7743 BFGS: 99 15:31:20 -180.385697 1.9448 BFGS: 100 15:31:20 -180.423845 2.2415 BFGS: 101 15:31:20 -180.460890 2.5744 BFGS: 102 15:31:20 -180.497223 2.9255 BFGS: 103 15:31:20 -180.533130 3.2537 BFGS: 104 15:31:20 -180.568341 3.5550 BFGS: 105 15:31:20 -180.604556 3.8108 BFGS: 106 15:31:20 -180.642764 4.0268 BFGS: 107 15:31:20 -180.693937 4.2435 BFGS: 108 15:31:20 -180.765170 4.4910 BFGS: 109 15:31:20 -180.854902 4.7100 BFGS: 110 15:31:20 -180.959544 4.8787 BFGS: 111 15:31:21 -181.073700 4.9973 BFGS: 112 15:31:21 -181.191517 5.0436 BFGS: 113 15:31:21 -181.304989 5.0248 BFGS: 114 15:31:21 -181.413621 4.9904 BFGS: 115 15:31:21 -181.520773 4.9679 BFGS: 116 15:31:21 -181.627482 4.9373 BFGS: 117 15:31:21 -181.733279 4.9052 BFGS: 118 15:31:21 -181.814363 4.0653 BFGS: 119 15:31:21 -181.922852 4.0456 BFGS: 120 15:31:21 -182.049995 4.1384 BFGS: 121 15:31:21 -182.186580 4.0862 BFGS: 122 15:31:21 -182.334577 3.8617 BFGS: 123 15:31:21 -182.492638 3.4141 BFGS: 124 15:31:21 -182.656577 2.5703 BFGS: 125 15:31:21 -182.785073 1.8189 BFGS: 126 15:31:21 -182.881633 1.7375 BFGS: 127 15:31:21 -182.962529 1.9483 BFGS: 128 15:31:21 -183.018257 2.4210 BFGS: 129 15:31:21 -183.064741 4.8106 BFGS: 130 15:31:21 -183.131436 2.6328 BFGS: 131 15:31:21 -183.187414 2.1840 BFGS: 132 15:31:21 -183.264475 1.9418 BFGS: 133 15:31:21 -183.306551 2.2469 BFGS: 134 15:31:21 -183.346737 2.0290 BFGS: 135 15:31:21 -183.386433 2.0367 BFGS: 136 15:31:21 -183.438998 2.0613 BFGS: 137 15:31:21 -183.487734 2.1059 BFGS: 138 15:31:21 -183.534660 2.0901 BFGS: 139 15:31:21 -183.577110 2.1498 BFGS: 140 15:31:21 -183.600005 2.2408 BFGS: 141 15:31:21 -183.622845 2.3825 BFGS: 142 15:31:21 -183.649751 2.5750 BFGS: 143 15:31:21 -183.683203 2.7954 BFGS: 144 15:31:21 -183.730569 2.9889 BFGS: 145 15:31:21 -183.784889 3.0335 BFGS: 146 15:31:21 -183.849783 2.8934 BFGS: 147 15:31:21 -183.936254 2.7594 BFGS: 148 15:31:21 -184.025515 2.8767 BFGS: 149 15:31:21 -184.089331 3.3422 BFGS: 150 15:31:21 -184.127468 3.8034 BFGS: 151 15:31:21 -184.160495 4.1277 BFGS: 152 15:31:21 -184.174190 4.1123 BFGS: 153 15:31:21 -184.183900 3.9163 BFGS: 154 15:31:21 -184.189029 3.7570 BFGS: 155 15:31:21 -184.194431 3.5155 BFGS: 156 15:31:21 -184.199401 3.3285 BFGS: 157 15:31:21 -184.200863 3.3242 BFGS: 158 15:31:21 -184.203117 3.4333 BFGS: 159 15:31:21 -184.204042 3.3496 BFGS: 160 15:31:21 -184.206129 3.2838 BFGS: 161 15:31:21 -184.207033 3.2771 BFGS: 162 15:31:21 -184.208726 3.2729 BFGS: 163 15:31:21 -184.209294 3.2812 BFGS: 164 15:31:21 -184.209591 3.2910 BFGS: 165 15:31:21 -184.209920 3.3007 BFGS: 166 15:31:21 -184.210757 3.3155 BFGS: 167 15:31:21 -184.212687 3.3297 BFGS: 168 15:31:21 -184.217569 3.3369 BFGS: 169 15:31:21 -184.229313 3.3100 BFGS: 170 15:31:21 -184.257486 3.1813 BFGS: 171 15:31:21 -184.320067 3.0365 BFGS: 172 15:31:21 -184.440407 2.6922 BFGS: 173 15:31:21 -184.592222 1.5952 BFGS: 174 15:31:21 -184.696168 1.1629 BFGS: 175 15:31:21 -184.729846 0.6148 BFGS: 176 15:31:21 -184.740225 0.3420 BFGS: 177 15:31:21 -184.743777 0.1654 BFGS: 178 15:31:21 -184.744863 0.0757 BFGS: 179 15:31:21 -184.745055 0.0416 BFGS: 180 15:31:21 -184.745108 0.0196 BFGS: 181 15:31:21 -184.745118 0.0059 BFGS: 182 15:31:21 -184.745119 0.0031 BFGS: 183 15:31:21 -184.745120 0.0029 BFGS: 184 15:31:21 -184.745120 0.0026 BFGS: 185 15:31:21 -184.745120 0.0028 BFGS: 186 15:31:22 -184.745120 0.0029 BFGS: 187 15:31:22 -184.745120 0.0030 BFGS: 188 15:31:22 -184.745120 0.0031 BFGS: 189 15:31:22 -184.745120 0.0031 BFGS: 190 15:31:22 -184.745120 0.0031 BFGS: 191 15:31:22 -184.745120 0.0031 BFGS: 192 15:31:22 -184.745120 0.0032 BFGS: 193 15:31:22 -184.745120 0.0032 BFGS: 194 15:31:22 -184.745120 0.0032 BFGS: 195 15:31:22 -184.745120 0.0031 BFGS: 196 15:31:22 -184.745120 0.0028 BFGS: 197 15:31:22 -184.745120 0.0021 BFGS: 198 15:31:22 -184.745120 0.0014 BFGS: 199 15:31:22 -184.745120 0.0007 BFGS: 200 15:31:22 -184.745120 0.0002 BFGS: 201 15:31:22 -184.745120 0.0000 BFGS: 202 15:31:22 -184.745120 0.0000 BFGS: 203 15:31:22 -184.745120 0.0000 BFGS: 204 15:31:22 -184.745120 0.0000 BFGS: 205 15:31:22 -184.745120 0.0000 BFGS: 206 15:31:22 -184.745120 0.0000 BFGS: 207 15:31:22 -184.745120 0.0000 BFGS: 208 15:31:22 -184.745120 0.0000 BFGS: 209 15:31:22 -184.745120 0.0000 BFGS: 210 15:31:22 -184.745120 0.0000 Minimization converged after 210 steps. Maximum force component: 7.877517138816027e-09 eV/Angstrom Maximum stress component: 7.296967354857242e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 0.00000000e+00 1.33663410e-01] [2.37112832e-30 1.28702038e-30 3.39927380e-01] [0.00000000e+00 0.00000000e+00 5.47779950e-01] [8.73193094e-31 0.00000000e+00 9.88037465e-01] [5.57296172e-31 0.00000000e+00 7.83489335e-01] [3.33333333e-01 6.66666667e-01 8.32086861e-01] [3.33333333e-01 6.66666667e-01 5.56490055e-02] [3.33333333e-01 6.66666667e-01 2.61278188e-01] [3.33333333e-01 6.66666667e-01 4.19682547e-01] [3.33333333e-01 6.66666667e-01 7.08880979e-01] [6.66666667e-01 3.33333333e-01 4.67439849e-01] [6.66666667e-01 3.33333333e-01 6.27316252e-01] [6.66666667e-01 3.33333333e-01 9.10439141e-01] [6.66666667e-01 3.33333333e-01 2.13419414e-01] [0.00000000e+00 0.00000000e+00 9.31069478e-01] [4.43360982e-31 0.00000000e+00 7.26960504e-01] [0.00000000e+00 0.00000000e+00 4.87835795e-01] [0.00000000e+00 0.00000000e+00 2.81576994e-01] [1.25391639e-31 0.00000000e+00 7.53107213e-02] [3.33333333e-01 6.66666667e-01 9.95120039e-01] [3.33333333e-01 6.66666667e-01 2.01477291e-01] [3.33333333e-01 6.66666667e-01 3.61667635e-01] [3.33333333e-01 6.66666667e-01 6.47156644e-01] [3.33333333e-01 6.66666667e-01 7.70806797e-01] [6.66666667e-01 3.33333333e-01 1.55415289e-01] [6.66666667e-01 3.33333333e-01 4.07732537e-01] [6.66666667e-01 3.33333333e-01 5.67481326e-01] [6.66666667e-01 3.33333333e-01 8.51299107e-01]] cellpar = Cell([[3.5387866672898305, -2.4862734148631198e-17, -2.4366452803373355e-16], [-1.7693933336449152, 3.0646791524466623, -8.900147592946392e-16], [-3.82084645334089e-15, -1.149538279550632e-14, 36.052239166564625]]) forces = [[ 2.24124193e-25 6.74299119e-25 -2.11476151e-09] [-9.79115894e-26 -2.94576402e-25 9.23861265e-10] [-1.19544368e-25 -3.59660690e-25 1.12798099e-09] [-1.70383776e-25 -5.12615920e-25 1.60768476e-09] [ 4.66338399e-25 1.40302377e-24 -4.40021437e-09] [-2.76865486e-26 -8.32976352e-26 2.61241084e-10] [ 8.31783258e-26 2.50249966e-25 -7.84843079e-10] [ 1.07587542e-25 3.23687433e-25 -1.01516034e-09] [ 4.70917483e-25 1.41685807e-24 -4.44356157e-09] [ 4.26357336e-26 1.28244847e-25 -4.02226391e-10] [-1.19542691e-25 -3.59655646e-25 1.12796517e-09] [-2.72837573e-25 -8.20857992e-25 2.57440480e-09] [-2.60053852e-25 -7.82395542e-25 2.45377746e-09] [-2.31267937e-25 -6.95791755e-25 2.18216750e-09] [-1.94028702e-25 -5.83739527e-25 1.83075533e-09] [-3.12347953e-25 -9.39728755e-25 2.94721163e-09] [-1.97902351e-25 -5.95379350e-25 1.86727067e-09] [ 5.06007687e-25 1.52237263e-24 -4.77452061e-09] [ 3.04970014e-25 9.17589206e-25 -2.87773633e-09] [-2.15618747e-25 -6.48709669e-25 2.03450695e-09] [-1.46102177e-25 -4.39562405e-25 1.37857166e-09] [-8.34865853e-25 -2.51177394e-24 7.87751714e-09] [ 7.85941061e-25 2.36452133e-24 -7.41573855e-09] [-2.60437612e-26 -7.84128396e-26 2.45880772e-10] [-1.96960509e-25 -5.92571771e-25 1.85844522e-09] [ 3.76049831e-25 1.13138196e-24 -3.54828141e-09] [-2.94016483e-25 -8.84576771e-25 2.77424196e-09] [ 3.49361506e-25 1.05108758e-24 -3.29645923e-09]] stress = [ 3.23321397e-11 3.23321397e-11 -7.29696735e-11 -3.16458298e-25 5.22651659e-25 -1.87092911e-26] energy per atom = -6.598040004995634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0