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 11:46:32 -64.577501 21.390192 BFGS: 1 11:46:32 -67.760808 21.086804 BFGS: 2 11:46:32 -70.692095 20.284685 BFGS: 3 11:46:32 -73.672511 19.693584 BFGS: 4 11:46:32 -76.558885 19.192797 BFGS: 5 11:46:32 -79.349903 18.681711 BFGS: 6 11:46:32 -82.063001 18.193953 BFGS: 7 11:46:32 -84.687967 17.709432 BFGS: 8 11:46:32 -87.229856 17.241402 BFGS: 9 11:46:32 -89.690129 16.782205 BFGS: 10 11:46:32 -92.079909 16.329201 BFGS: 11 11:46:32 -94.392347 15.899797 BFGS: 12 11:46:32 -96.624445 15.454644 BFGS: 13 11:46:32 -98.794721 15.056143 BFGS: 14 11:46:32 -100.889473 14.636107 BFGS: 15 11:46:32 -102.917719 14.238486 BFGS: 16 11:46:32 -104.882484 13.851405 BFGS: 17 11:46:32 -106.787350 13.460165 BFGS: 18 11:46:32 -108.635665 13.086413 BFGS: 19 11:46:32 -110.427645 12.713330 BFGS: 20 11:46:32 -112.165830 12.348175 BFGS: 21 11:46:32 -113.851945 11.991500 BFGS: 22 11:46:32 -115.486185 11.639838 BFGS: 23 11:46:32 -117.069282 11.294968 BFGS: 24 11:46:32 -118.602790 10.958252 BFGS: 25 11:46:32 -120.087481 10.625220 BFGS: 26 11:46:32 -121.525099 10.301747 BFGS: 27 11:46:32 -122.916590 9.991241 BFGS: 28 11:46:32 -124.273687 9.717447 BFGS: 29 11:46:32 -125.630170 9.688870 BFGS: 30 11:46:32 -126.986178 9.690667 BFGS: 31 11:46:32 -128.283171 9.642598 BFGS: 32 11:46:32 -129.542215 9.613309 BFGS: 33 11:46:32 -130.809342 9.616657 BFGS: 34 11:46:32 -132.145648 9.647292 BFGS: 35 11:46:32 -133.583589 9.679533 BFGS: 36 11:46:32 -134.881410 9.684493 BFGS: 37 11:46:32 -136.157524 9.680486 BFGS: 38 11:46:32 -137.371749 9.670343 BFGS: 39 11:46:32 -138.586210 9.675682 BFGS: 40 11:46:32 -139.808799 9.686756 BFGS: 41 11:46:32 -141.177067 9.686582 BFGS: 42 11:46:32 -142.632069 9.656300 BFGS: 43 11:46:32 -144.128357 9.595941 BFGS: 44 11:46:32 -145.544679 9.547112 BFGS: 45 11:46:32 -146.937944 9.498580 BFGS: 46 11:46:32 -148.286260 9.454676 BFGS: 47 11:46:32 -149.640208 9.415725 BFGS: 48 11:46:32 -150.889677 9.369198 BFGS: 49 11:46:32 -152.186178 9.320568 BFGS: 50 11:46:32 -153.433084 9.269666 BFGS: 51 11:46:32 -154.656125 9.216680 BFGS: 52 11:46:32 -155.866273 9.155665 BFGS: 53 11:46:32 -157.059583 9.104410 BFGS: 54 11:46:32 -158.204265 9.051390 BFGS: 55 11:46:32 -159.316425 8.988142 BFGS: 56 11:46:32 -160.411900 8.913272 BFGS: 57 11:46:32 -161.511686 8.839907 BFGS: 58 11:46:32 -162.655173 8.786882 BFGS: 59 11:46:32 -163.630855 8.668552 BFGS: 60 11:46:32 -165.012689 8.543182 BFGS: 61 11:46:33 -166.299844 8.364443 BFGS: 62 11:46:33 -167.492048 8.138603 BFGS: 63 11:46:33 -168.597861 7.871358 BFGS: 64 11:46:33 -169.607565 7.566227 BFGS: 65 11:46:33 -170.530711 7.229618 BFGS: 66 11:46:33 -171.354592 6.876727 BFGS: 67 11:46:33 -172.126452 6.500435 BFGS: 68 11:46:33 -172.812228 6.126683 BFGS: 69 11:46:33 -173.489580 5.711372 BFGS: 70 11:46:33 -174.087481 5.309156 BFGS: 71 11:46:33 -174.664389 4.869526 BFGS: 72 11:46:33 -175.191127 4.423893 BFGS: 73 11:46:33 -175.684936 3.953667 BFGS: 74 11:46:33 -176.144658 4.242803 BFGS: 75 11:46:33 -176.579877 4.629080 BFGS: 76 11:46:33 -176.998853 4.966291 BFGS: 77 11:46:33 -177.406906 4.866542 BFGS: 78 11:46:33 -177.805477 3.627227 BFGS: 79 11:46:33 -178.185633 3.197219 BFGS: 80 11:46:33 -178.499667 3.461033 BFGS: 81 11:46:33 -178.600515 3.884458 BFGS: 82 11:46:34 -178.707327 2.025942 BFGS: 83 11:46:34 -178.749372 1.893709 BFGS: 84 11:46:34 -178.875752 2.154593 BFGS: 85 11:46:34 -178.981717 2.332972 BFGS: 86 11:46:34 -179.068300 2.530759 BFGS: 87 11:46:34 -179.212487 1.923120 BFGS: 88 11:46:34 -179.319568 2.003261 BFGS: 89 11:46:34 -179.396992 2.038483 BFGS: 90 11:46:34 -179.474173 2.042304 BFGS: 91 11:46:34 -179.542847 2.188744 BFGS: 92 11:46:34 -179.618427 2.343651 BFGS: 93 11:46:34 -179.691914 2.443761 BFGS: 94 11:46:34 -179.768694 2.531715 BFGS: 95 11:46:34 -179.851487 2.905572 BFGS: 96 11:46:34 -179.942970 3.171111 BFGS: 97 11:46:34 -180.045336 3.109963 BFGS: 98 11:46:34 -180.245894 3.960625 BFGS: 99 11:46:34 -180.489792 4.222533 BFGS: 100 11:46:34 -180.742569 3.569293 BFGS: 101 11:46:34 -180.947271 2.634750 BFGS: 102 11:46:34 -181.119003 2.757364 BFGS: 103 11:46:34 -181.279958 2.773758 BFGS: 104 11:46:34 -181.435104 2.707246 BFGS: 105 11:46:34 -181.573788 3.355612 BFGS: 106 11:46:34 -181.712265 3.939317 BFGS: 107 11:46:34 -181.848887 4.337604 BFGS: 108 11:46:34 -181.984264 4.487388 BFGS: 109 11:46:34 -182.106285 4.330193 BFGS: 110 11:46:34 -182.227543 4.124410 BFGS: 111 11:46:34 -182.348572 3.895288 BFGS: 112 11:46:34 -182.465834 3.446508 BFGS: 113 11:46:34 -182.577330 3.190902 BFGS: 114 11:46:34 -182.664269 3.136336 BFGS: 115 11:46:34 -182.823049 2.797232 BFGS: 116 11:46:34 -182.968395 2.591313 BFGS: 117 11:46:34 -183.070449 3.297760 BFGS: 118 11:46:34 -183.220383 4.868474 BFGS: 119 11:46:34 -183.375687 4.762324 BFGS: 120 11:46:34 -183.479629 4.828660 BFGS: 121 11:46:34 -183.605678 4.601334 BFGS: 122 11:46:35 -183.733465 4.587018 BFGS: 123 11:46:35 -183.834165 4.838685 BFGS: 124 11:46:35 -183.919369 5.058787 BFGS: 125 11:46:35 -183.990453 5.150022 BFGS: 126 11:46:35 -184.050651 5.198908 BFGS: 127 11:46:35 -184.104929 5.255249 BFGS: 128 11:46:35 -184.151520 5.236470 BFGS: 129 11:46:35 -184.220458 4.946205 BFGS: 130 11:46:35 -184.306287 4.704022 BFGS: 131 11:46:35 -184.414136 4.543586 BFGS: 132 11:46:35 -184.539888 4.426903 BFGS: 133 11:46:35 -184.602811 4.214735 BFGS: 134 11:46:35 -184.687879 4.620482 BFGS: 135 11:46:35 -184.731999 4.307468 BFGS: 136 11:46:35 -184.773301 3.693793 BFGS: 137 11:46:35 -184.797119 4.530113 BFGS: 138 11:46:35 -184.824531 4.429975 BFGS: 139 11:46:35 -184.875507 4.211699 BFGS: 140 11:46:35 -184.894650 4.035607 BFGS: 141 11:46:35 -184.910512 3.774454 BFGS: 142 11:46:35 -184.920891 3.519333 BFGS: 143 11:46:35 -184.928301 3.345700 BFGS: 144 11:46:35 -184.932645 3.245731 BFGS: 145 11:46:35 -184.935086 3.216170 BFGS: 146 11:46:35 -184.937151 3.208443 BFGS: 147 11:46:35 -184.938899 3.207544 BFGS: 148 11:46:35 -184.940887 3.204396 BFGS: 149 11:46:35 -184.942742 3.201326 BFGS: 150 11:46:35 -184.944180 3.205993 BFGS: 151 11:46:35 -184.944757 3.203971 BFGS: 152 11:46:35 -184.945315 3.215293 BFGS: 153 11:46:35 -184.945474 3.241291 BFGS: 154 11:46:35 -184.945632 3.305522 BFGS: 155 11:46:35 -184.945651 3.315875 BFGS: 156 11:46:35 -184.945665 3.323825 BFGS: 157 11:46:35 -184.945676 3.325277 BFGS: 158 11:46:35 -184.945699 3.326831 BFGS: 159 11:46:35 -184.945739 3.325558 BFGS: 160 11:46:36 -184.945837 3.321681 BFGS: 161 11:46:36 -184.946064 3.311233 BFGS: 162 11:46:36 -184.946630 3.288530 BFGS: 163 11:46:36 -184.948029 3.238412 BFGS: 164 11:46:36 -184.951515 3.129133 BFGS: 165 11:46:36 -184.959959 2.887853 BFGS: 166 11:46:36 -184.978976 2.377481 BFGS: 167 11:46:36 -185.014446 1.535408 BFGS: 168 11:46:36 -185.058046 1.025072 BFGS: 169 11:46:36 -185.084074 0.612803 BFGS: 170 11:46:36 -185.090181 0.197906 BFGS: 171 11:46:36 -185.090797 0.090173 BFGS: 172 11:46:36 -185.090904 0.084254 BFGS: 173 11:46:36 -185.090972 0.084445 BFGS: 174 11:46:36 -185.091003 0.086957 BFGS: 175 11:46:36 -185.091028 0.109812 BFGS: 176 11:46:36 -185.091032 0.114399 BFGS: 177 11:46:36 -185.091040 0.125379 BFGS: 178 11:46:36 -185.091043 0.126440 BFGS: 179 11:46:36 -185.091058 0.127666 BFGS: 180 11:46:36 -185.091080 0.125184 BFGS: 181 11:46:36 -185.091145 0.115576 BFGS: 182 11:46:36 -185.091274 0.105509 BFGS: 183 11:46:36 -185.091524 0.097202 BFGS: 184 11:46:36 -185.091823 0.098021 BFGS: 185 11:46:36 -185.092011 0.050520 BFGS: 186 11:46:36 -185.092062 0.035713 BFGS: 187 11:46:36 -185.092074 0.033367 BFGS: 188 11:46:36 -185.092081 0.032204 BFGS: 189 11:46:36 -185.092083 0.031873 BFGS: 190 11:46:36 -185.092090 0.042292 BFGS: 191 11:46:36 -185.092095 0.047309 BFGS: 192 11:46:36 -185.092113 0.056501 BFGS: 193 11:46:36 -185.092138 0.056702 BFGS: 194 11:46:36 -185.092174 0.041925 BFGS: 195 11:46:36 -185.092197 0.019725 BFGS: 196 11:46:36 -185.092204 0.003670 BFGS: 197 11:46:36 -185.092205 0.001299 BFGS: 198 11:46:36 -185.092205 0.000390 BFGS: 199 11:46:36 -185.092205 0.000084 BFGS: 200 11:46:36 -185.092205 0.000030 BFGS: 201 11:46:36 -185.092205 0.000009 BFGS: 202 11:46:36 -185.092205 0.000001 BFGS: 203 11:46:36 -185.092205 0.000000 BFGS: 204 11:46:36 -185.092205 0.000000 BFGS: 205 11:46:36 -185.092205 0.000000 BFGS: 206 11:46:36 -185.092205 0.000000 BFGS: 207 11:46:36 -185.092205 0.000000 BFGS: 208 11:46:36 -185.092205 0.000000 Minimization converged after 208 steps. Maximum force component: 4.389310137575819e-09 eV/Angstrom Maximum stress component: 3.086119021374677e-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 1.32319853e-01] [0.00000000e+00 0.00000000e+00 3.34790586e-01] [0.00000000e+00 0.00000000e+00 5.39265131e-01] [0.00000000e+00 0.00000000e+00 1.27924825e-02] [0.00000000e+00 0.00000000e+00 7.74394829e-01] [3.33333333e-01 6.66666667e-01 8.52909986e-01] [3.33333333e-01 6.66666667e-01 5.40456774e-02] [3.33333333e-01 6.66666667e-01 2.57447033e-01] [3.33333333e-01 6.66666667e-01 4.13298596e-01] [3.33333333e-01 6.66666667e-01 6.96022834e-01] [6.66666667e-01 3.33333333e-01 4.60211701e-01] [6.66666667e-01 3.33333333e-01 6.17616459e-01] [6.66666667e-01 3.33333333e-01 9.29312086e-01] [6.66666667e-01 3.33333333e-01 2.10251390e-01] [5.04587184e-31 0.00000000e+00 9.51209048e-01] [0.00000000e+00 0.00000000e+00 7.15506073e-01] [0.00000000e+00 0.00000000e+00 4.80344179e-01] [1.07457256e-31 0.00000000e+00 2.77423872e-01] [0.00000000e+00 0.00000000e+00 7.38119498e-02] [3.33333333e-01 6.66666667e-01 9.95734975e-01] [3.33333333e-01 6.66666667e-01 1.98677525e-01] [3.33333333e-01 6.66666667e-01 3.56225541e-01] [3.33333333e-01 6.66666667e-01 6.37109826e-01] [3.33333333e-01 6.66666667e-01 7.93874517e-01] [6.66666667e-01 3.33333333e-01 1.52894875e-01] [6.66666667e-01 3.33333333e-01 4.01519824e-01] [6.66666667e-01 3.33333333e-01 5.58711923e-01] [6.66666667e-01 3.33333333e-01 8.72276502e-01]] cellpar = Cell([[3.534307221110064, 5.746779367322922e-17, -3.49063582869999e-17], [-1.767153610555032, 3.0607998382601003, 7.702849359861345e-17], [2.7205074205541995e-16, 4.521968419721757e-16, 36.66953228345363]]) forces = [[-1.21444710e-27 -2.01862762e-27 -1.63694489e-10] [-1.40746779e-26 -2.33946243e-26 -1.89711615e-09] [-3.06387701e-27 -5.09270991e-27 -4.12977874e-10] [ 4.84714880e-27 8.05682559e-27 6.53343851e-10] [ 7.20654478e-28 1.19785624e-27 9.71365210e-11] [ 1.13482459e-26 1.88440114e-26 1.52862012e-09] [ 9.14265051e-27 1.51967154e-26 1.23233157e-09] [ 2.77524968e-27 4.61295981e-27 3.74073994e-10] [ 5.70523828e-27 9.52071704e-27 7.71009423e-10] [-1.35477479e-26 -2.25187726e-26 -1.82609161e-09] [-4.37427469e-27 -7.27082451e-27 -5.89605476e-10] [-9.54750921e-27 -1.58696627e-26 -1.28690220e-09] [-8.71733734e-27 -1.44897690e-26 -1.17500390e-09] [ 3.43488935e-27 5.70939857e-27 4.62986371e-10] [ 1.14540367e-26 1.90363017e-26 1.54375646e-09] [-9.05506690e-27 -1.50511358e-26 -1.22052624e-09] [ 1.43052045e-26 2.38153943e-26 1.93019295e-09] [ 3.19499385e-27 5.31064947e-27 4.30651022e-10] [-3.25642299e-26 -5.41275566e-26 -4.38931014e-09] [ 1.24776326e-27 1.99881755e-27 1.64176586e-10] [ 1.62667031e-26 2.70381610e-26 2.19257771e-09] [ 4.78126983e-28 7.94732300e-28 6.44464070e-11] [ 9.12278552e-27 1.51636962e-26 1.22965398e-09] [ 6.07770914e-27 1.01022363e-26 8.19210232e-10] [ 4.82453754e-27 8.01924163e-27 6.50296094e-10] [-6.91984676e-27 -1.15020192e-26 -9.32721382e-10] [ 8.58080916e-27 1.42636072e-26 1.15666399e-09] [-1.04400316e-26 -1.73531941e-26 -1.40720468e-09]] stress = [-3.08611902e-11 -3.08611902e-11 -1.14553464e-12 7.42642870e-28 -3.70856206e-28 9.89280857e-27] energy per atom = -6.610435887983676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0