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 11:38:21 -64.577501 21.390192 BFGS: 1 11:38:21 -67.760808 21.086804 BFGS: 2 11:38:21 -70.692095 20.284685 BFGS: 3 11:38:21 -73.672511 19.693584 BFGS: 4 11:38:21 -76.558885 19.192797 BFGS: 5 11:38:21 -79.349903 18.681711 BFGS: 6 11:38:21 -82.063001 18.193953 BFGS: 7 11:38:21 -84.687967 17.709432 BFGS: 8 11:38:21 -87.229856 17.241402 BFGS: 9 11:38:21 -89.690129 16.782205 BFGS: 10 11:38:21 -92.079909 16.329201 BFGS: 11 11:38:21 -94.392347 15.899797 BFGS: 12 11:38:21 -96.624445 15.454644 BFGS: 13 11:38:21 -98.794721 15.056143 BFGS: 14 11:38:21 -100.889473 14.636107 BFGS: 15 11:38:21 -102.917719 14.238486 BFGS: 16 11:38:21 -104.882484 13.851405 BFGS: 17 11:38:21 -106.787350 13.460165 BFGS: 18 11:38:21 -108.635665 13.086413 BFGS: 19 11:38:21 -110.427645 12.713330 BFGS: 20 11:38:21 -112.165830 12.348175 BFGS: 21 11:38:21 -113.851945 11.991500 BFGS: 22 11:38:21 -115.486185 11.639838 BFGS: 23 11:38:21 -117.069282 11.294968 BFGS: 24 11:38:21 -118.602790 10.958252 BFGS: 25 11:38:21 -120.087481 10.625220 BFGS: 26 11:38:21 -121.525099 10.301747 BFGS: 27 11:38:21 -122.916590 9.991241 BFGS: 28 11:38:21 -124.273687 9.717447 BFGS: 29 11:38:21 -125.630170 9.688870 BFGS: 30 11:38:21 -126.986178 9.690667 BFGS: 31 11:38:22 -128.283171 9.642598 BFGS: 32 11:38:22 -129.542215 9.613309 BFGS: 33 11:38:22 -130.809342 9.616657 BFGS: 34 11:38:22 -132.145648 9.647292 BFGS: 35 11:38:22 -133.583589 9.679533 BFGS: 36 11:38:22 -134.881409 9.684493 BFGS: 37 11:38:22 -136.157523 9.680486 BFGS: 38 11:38:22 -137.371748 9.670343 BFGS: 39 11:38:22 -138.586209 9.675681 BFGS: 40 11:38:22 -139.808798 9.686755 BFGS: 41 11:38:22 -141.177068 9.686582 BFGS: 42 11:38:22 -142.632058 9.656301 BFGS: 43 11:38:22 -144.128348 9.595944 BFGS: 44 11:38:22 -145.544632 9.547123 BFGS: 45 11:38:22 -146.937870 9.498598 BFGS: 46 11:38:22 -148.286174 9.454698 BFGS: 47 11:38:22 -149.640130 9.415725 BFGS: 48 11:38:22 -150.889560 9.369201 BFGS: 49 11:38:22 -152.186146 9.320575 BFGS: 50 11:38:22 -153.433053 9.269671 BFGS: 51 11:38:22 -154.656119 9.216683 BFGS: 52 11:38:22 -155.866289 9.155679 BFGS: 53 11:38:22 -157.059610 9.104434 BFGS: 54 11:38:22 -158.204317 9.051421 BFGS: 55 11:38:22 -159.316528 8.988182 BFGS: 56 11:38:22 -160.412077 8.913323 BFGS: 57 11:38:22 -161.511931 8.839961 BFGS: 58 11:38:22 -162.655520 8.786954 BFGS: 59 11:38:22 -163.631143 8.668660 BFGS: 60 11:38:22 -165.012712 8.543123 BFGS: 61 11:38:22 -166.298976 8.364400 BFGS: 62 11:38:22 -167.490390 8.138801 BFGS: 63 11:38:22 -168.595791 7.871912 BFGS: 64 11:38:22 -169.605446 7.567072 BFGS: 65 11:38:22 -170.528944 7.230511 BFGS: 66 11:38:22 -171.353092 6.877527 BFGS: 67 11:38:22 -172.125480 6.500906 BFGS: 68 11:38:22 -172.811192 6.126941 BFGS: 69 11:38:22 -173.488808 5.711077 BFGS: 70 11:38:22 -174.086919 5.308252 BFGS: 71 11:38:22 -174.663678 4.868348 BFGS: 72 11:38:22 -175.190408 4.422364 BFGS: 73 11:38:22 -175.683982 3.952036 BFGS: 74 11:38:22 -176.143392 4.233563 BFGS: 75 11:38:22 -176.578133 4.622285 BFGS: 76 11:38:22 -176.996619 4.966135 BFGS: 77 11:38:22 -177.404238 4.879727 BFGS: 78 11:38:22 -177.802694 3.675219 BFGS: 79 11:38:22 -178.182497 3.179428 BFGS: 80 11:38:22 -178.501529 3.159496 BFGS: 81 11:38:22 -178.646954 2.387668 BFGS: 82 11:38:22 -178.760310 1.924672 BFGS: 83 11:38:22 -178.865493 2.105503 BFGS: 84 11:38:22 -178.996604 2.651516 BFGS: 85 11:38:22 -179.149607 2.655492 BFGS: 86 11:38:22 -179.275617 2.575412 BFGS: 87 11:38:22 -179.431804 2.962313 BFGS: 88 11:38:22 -179.632978 1.980871 BFGS: 89 11:38:22 -179.753124 1.727363 BFGS: 90 11:38:22 -179.876386 1.290131 BFGS: 91 11:38:22 -179.946251 1.127301 BFGS: 92 11:38:22 -179.998754 0.966094 BFGS: 93 11:38:22 -180.060631 1.411927 BFGS: 94 11:38:22 -180.132639 1.956531 BFGS: 95 11:38:23 -180.190168 2.053596 BFGS: 96 11:38:23 -180.247236 1.903443 BFGS: 97 11:38:23 -180.301186 1.750025 BFGS: 98 11:38:23 -180.344951 1.774332 BFGS: 99 11:38:23 -180.385697 1.944805 BFGS: 100 11:38:23 -180.423845 2.241483 BFGS: 101 11:38:23 -180.460890 2.574409 BFGS: 102 11:38:23 -180.497223 2.925496 BFGS: 103 11:38:23 -180.533130 3.253702 BFGS: 104 11:38:23 -180.568341 3.555038 BFGS: 105 11:38:23 -180.604556 3.810783 BFGS: 106 11:38:23 -180.642764 4.026810 BFGS: 107 11:38:23 -180.693937 4.243476 BFGS: 108 11:38:23 -180.765170 4.490988 BFGS: 109 11:38:23 -180.854902 4.709959 BFGS: 110 11:38:23 -180.959544 4.878702 BFGS: 111 11:38:23 -181.073700 4.997346 BFGS: 112 11:38:23 -181.191517 5.043585 BFGS: 113 11:38:23 -181.304989 5.024841 BFGS: 114 11:38:23 -181.413621 4.990358 BFGS: 115 11:38:23 -181.520773 4.967907 BFGS: 116 11:38:23 -181.627482 4.937342 BFGS: 117 11:38:23 -181.733279 4.905245 BFGS: 118 11:38:23 -181.814363 4.065266 BFGS: 119 11:38:23 -181.922852 4.045640 BFGS: 120 11:38:23 -182.049995 4.138365 BFGS: 121 11:38:23 -182.186580 4.086220 BFGS: 122 11:38:23 -182.334577 3.861677 BFGS: 123 11:38:23 -182.492638 3.414079 BFGS: 124 11:38:23 -182.656577 2.570273 BFGS: 125 11:38:23 -182.785073 1.818892 BFGS: 126 11:38:23 -182.881633 1.737475 BFGS: 127 11:38:23 -182.962529 1.948328 BFGS: 128 11:38:23 -183.018257 2.421044 BFGS: 129 11:38:23 -183.064741 4.810621 BFGS: 130 11:38:23 -183.131436 2.632775 BFGS: 131 11:38:23 -183.187414 2.184027 BFGS: 132 11:38:23 -183.264475 1.941839 BFGS: 133 11:38:24 -183.306551 2.246853 BFGS: 134 11:38:24 -183.346737 2.029009 BFGS: 135 11:38:24 -183.386433 2.036708 BFGS: 136 11:38:24 -183.438998 2.061263 BFGS: 137 11:38:24 -183.487734 2.105902 BFGS: 138 11:38:24 -183.534660 2.090149 BFGS: 139 11:38:24 -183.577110 2.149775 BFGS: 140 11:38:24 -183.600005 2.240776 BFGS: 141 11:38:24 -183.622845 2.382451 BFGS: 142 11:38:24 -183.649751 2.575049 BFGS: 143 11:38:24 -183.683203 2.795367 BFGS: 144 11:38:24 -183.730569 2.988895 BFGS: 145 11:38:24 -183.784889 3.033481 BFGS: 146 11:38:24 -183.849783 2.893355 BFGS: 147 11:38:24 -183.936254 2.759445 BFGS: 148 11:38:24 -184.025515 2.876749 BFGS: 149 11:38:24 -184.089331 3.342178 BFGS: 150 11:38:24 -184.127468 3.803370 BFGS: 151 11:38:24 -184.160495 4.127682 BFGS: 152 11:38:24 -184.174190 4.112286 BFGS: 153 11:38:24 -184.183900 3.916275 BFGS: 154 11:38:24 -184.189029 3.757000 BFGS: 155 11:38:24 -184.194431 3.515487 BFGS: 156 11:38:24 -184.199401 3.328518 BFGS: 157 11:38:24 -184.200863 3.324235 BFGS: 158 11:38:24 -184.203117 3.433337 BFGS: 159 11:38:24 -184.204042 3.349632 BFGS: 160 11:38:24 -184.206129 3.283832 BFGS: 161 11:38:24 -184.207033 3.277091 BFGS: 162 11:38:24 -184.208726 3.272884 BFGS: 163 11:38:24 -184.209294 3.281180 BFGS: 164 11:38:24 -184.209591 3.291038 BFGS: 165 11:38:24 -184.209920 3.300653 BFGS: 166 11:38:24 -184.210757 3.315513 BFGS: 167 11:38:24 -184.212687 3.329720 BFGS: 168 11:38:24 -184.217569 3.336856 BFGS: 169 11:38:24 -184.229313 3.309955 BFGS: 170 11:38:24 -184.257486 3.181331 BFGS: 171 11:38:24 -184.320067 3.036480 BFGS: 172 11:38:25 -184.440407 2.692177 BFGS: 173 11:38:25 -184.592222 1.595196 BFGS: 174 11:38:25 -184.696168 1.162878 BFGS: 175 11:38:25 -184.729846 0.614787 BFGS: 176 11:38:25 -184.740225 0.341976 BFGS: 177 11:38:25 -184.743777 0.165353 BFGS: 178 11:38:25 -184.744863 0.075690 BFGS: 179 11:38:25 -184.745055 0.041566 BFGS: 180 11:38:25 -184.745108 0.019579 BFGS: 181 11:38:25 -184.745118 0.005947 BFGS: 182 11:38:25 -184.745119 0.003113 BFGS: 183 11:38:25 -184.745120 0.002921 BFGS: 184 11:38:25 -184.745120 0.002648 BFGS: 185 11:38:25 -184.745120 0.002785 BFGS: 186 11:38:25 -184.745120 0.002894 BFGS: 187 11:38:25 -184.745120 0.002986 BFGS: 188 11:38:25 -184.745120 0.003107 BFGS: 189 11:38:25 -184.745120 0.003117 BFGS: 190 11:38:25 -184.745120 0.003129 BFGS: 191 11:38:25 -184.745120 0.003140 BFGS: 192 11:38:25 -184.745120 0.003157 BFGS: 193 11:38:25 -184.745120 0.003172 BFGS: 194 11:38:25 -184.745120 0.003164 BFGS: 195 11:38:25 -184.745120 0.003074 BFGS: 196 11:38:25 -184.745120 0.002754 BFGS: 197 11:38:25 -184.745120 0.002101 BFGS: 198 11:38:25 -184.745120 0.001354 BFGS: 199 11:38:25 -184.745120 0.000702 BFGS: 200 11:38:25 -184.745120 0.000175 BFGS: 201 11:38:25 -184.745120 0.000040 BFGS: 202 11:38:25 -184.745120 0.000016 BFGS: 203 11:38:25 -184.745120 0.000006 BFGS: 204 11:38:25 -184.745120 0.000001 BFGS: 205 11:38:25 -184.745120 0.000000 BFGS: 206 11:38:25 -184.745120 0.000000 BFGS: 207 11:38:25 -184.745120 0.000000 BFGS: 208 11:38:25 -184.745120 0.000000 BFGS: 209 11:38:25 -184.745120 0.000000 BFGS: 210 11:38:25 -184.745120 0.000000 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