element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 15:34:11 -73.770542 21.5008 BFGS: 1 15:34:11 -76.978320 21.3277 BFGS: 2 15:34:11 -79.938748 20.5211 BFGS: 3 15:34:11 -82.960092 20.0253 BFGS: 4 15:34:11 -85.885322 19.5209 BFGS: 5 15:34:11 -88.726683 18.9745 BFGS: 6 15:34:11 -91.484661 18.5277 BFGS: 7 15:34:11 -94.162154 18.1124 BFGS: 8 15:34:11 -96.758810 17.6987 BFGS: 9 15:34:11 -99.286029 17.2949 BFGS: 10 15:34:11 -101.735123 16.8994 BFGS: 11 15:34:11 -104.111681 16.5181 BFGS: 12 15:34:11 -106.414225 16.1322 BFGS: 13 15:34:11 -108.655282 15.7754 BFGS: 14 15:34:11 -110.828080 15.4073 BFGS: 15 15:34:11 -112.937666 15.0577 BFGS: 16 15:34:11 -114.989244 14.7067 BFGS: 17 15:34:11 -116.987176 14.3640 BFGS: 18 15:34:11 -118.935302 14.0252 BFGS: 19 15:34:11 -120.834424 13.6900 BFGS: 20 15:34:11 -122.684016 13.3643 BFGS: 21 15:34:11 -124.484637 13.0371 BFGS: 22 15:34:11 -126.239459 12.7247 BFGS: 23 15:34:11 -127.947446 12.4081 BFGS: 24 15:34:11 -129.610894 12.1028 BFGS: 25 15:34:11 -131.229498 11.8015 BFGS: 26 15:34:11 -132.803925 11.5015 BFGS: 27 15:34:11 -134.336609 11.2145 BFGS: 28 15:34:11 -135.826656 10.9227 BFGS: 29 15:34:11 -137.276511 10.6441 BFGS: 30 15:34:11 -138.685263 10.3645 BFGS: 31 15:34:11 -140.055006 10.0994 BFGS: 32 15:34:11 -141.391921 9.8502 BFGS: 33 15:34:11 -142.718685 9.7881 BFGS: 34 15:34:11 -144.051325 9.7955 BFGS: 35 15:34:11 -145.389759 9.8014 BFGS: 36 15:34:11 -146.739412 9.8065 BFGS: 37 15:34:12 -148.107224 9.8112 BFGS: 38 15:34:12 -149.501898 9.8208 BFGS: 39 15:34:12 -150.939154 9.8391 BFGS: 40 15:34:12 -152.442684 9.8663 BFGS: 41 15:34:12 -154.057492 9.9133 BFGS: 42 15:34:12 -155.809109 9.9674 BFGS: 43 15:34:12 -157.295123 9.9308 BFGS: 44 15:34:12 -158.741735 9.9036 BFGS: 45 15:34:12 -160.129190 9.8758 BFGS: 46 15:34:12 -161.451643 9.8496 BFGS: 47 15:34:12 -162.718196 9.8223 BFGS: 48 15:34:12 -163.939858 9.7952 BFGS: 49 15:34:12 -165.125727 9.7665 BFGS: 50 15:34:12 -166.283186 9.7371 BFGS: 51 15:34:12 -167.418195 9.7058 BFGS: 52 15:34:12 -168.536590 9.6731 BFGS: 53 15:34:12 -169.644890 9.6384 BFGS: 54 15:34:12 -170.752870 9.6023 BFGS: 55 15:34:12 -171.878497 9.5646 BFGS: 56 15:34:12 -173.055760 9.5232 BFGS: 57 15:34:12 -174.034471 9.4529 BFGS: 58 15:34:12 -175.042290 9.3818 BFGS: 59 15:34:12 -176.030994 9.3060 BFGS: 60 15:34:12 -177.002321 9.2247 BFGS: 61 15:34:12 -177.957048 9.1371 BFGS: 62 15:34:12 -178.896185 9.0423 BFGS: 63 15:34:12 -179.820389 8.9475 BFGS: 64 15:34:12 -180.735657 8.8599 BFGS: 65 15:34:12 -181.650161 8.7745 BFGS: 66 15:34:12 -182.567698 8.6852 BFGS: 67 15:34:12 -183.486794 8.5861 BFGS: 68 15:34:12 -184.406711 8.4757 BFGS: 69 15:34:12 -185.327241 8.3534 BFGS: 70 15:34:12 -186.248152 8.2183 BFGS: 71 15:34:12 -187.169115 8.0697 BFGS: 72 15:34:12 -188.089691 7.9068 BFGS: 73 15:34:12 -189.009347 7.7288 BFGS: 74 15:34:12 -189.927548 7.5348 BFGS: 75 15:34:12 -190.843924 7.3240 BFGS: 76 15:34:13 -191.759443 7.4009 BFGS: 77 15:34:13 -192.673937 7.8527 BFGS: 78 15:34:13 -193.584865 8.2405 BFGS: 79 15:34:13 -194.490201 8.4665 BFGS: 80 15:34:13 -195.377155 8.4149 BFGS: 81 15:34:13 -196.228204 8.0145 BFGS: 82 15:34:13 -197.023947 7.5313 BFGS: 83 15:34:13 -197.762135 7.6290 BFGS: 84 15:34:13 -198.454445 7.7052 BFGS: 85 15:34:13 -199.111348 7.6974 BFGS: 86 15:34:13 -199.736971 7.6360 BFGS: 87 15:34:13 -200.317628 7.2838 BFGS: 88 15:34:13 -200.840753 6.5351 BFGS: 89 15:34:13 -201.275019 5.4712 BFGS: 90 15:34:13 -201.614870 4.2414 BFGS: 91 15:34:13 -201.846967 3.0263 BFGS: 92 15:34:13 -201.984320 2.0225 BFGS: 93 15:34:13 -202.030828 1.7694 BFGS: 94 15:34:13 -202.062793 1.9512 BFGS: 95 15:34:13 -202.117701 1.7472 BFGS: 96 15:34:13 -202.180754 1.4720 BFGS: 97 15:34:13 -202.239878 1.9960 BFGS: 98 15:34:13 -202.292212 2.1945 BFGS: 99 15:34:13 -202.333417 2.2744 BFGS: 100 15:34:13 -202.369065 2.1970 BFGS: 101 15:34:13 -202.397133 2.0478 BFGS: 102 15:34:13 -202.415977 1.8234 BFGS: 103 15:34:13 -202.429921 1.6951 BFGS: 104 15:34:13 -202.454790 1.6479 BFGS: 105 15:34:13 -202.478445 1.6986 BFGS: 106 15:34:13 -202.507661 1.6312 BFGS: 107 15:34:13 -202.562252 1.4775 BFGS: 108 15:34:13 -202.629364 1.6098 BFGS: 109 15:34:13 -202.670776 1.4660 BFGS: 110 15:34:13 -202.719637 0.8167 BFGS: 111 15:34:13 -202.730238 0.4164 BFGS: 112 15:34:13 -202.738864 0.3478 BFGS: 113 15:34:13 -202.745952 0.2708 BFGS: 114 15:34:13 -202.751611 0.1750 BFGS: 115 15:34:13 -202.754250 0.1232 BFGS: 116 15:34:13 -202.755067 0.0787 BFGS: 117 15:34:13 -202.755256 0.0462 BFGS: 118 15:34:13 -202.755293 0.0147 BFGS: 119 15:34:13 -202.755298 0.0023 BFGS: 120 15:34:13 -202.755298 0.0007 BFGS: 121 15:34:13 -202.755298 0.0005 BFGS: 122 15:34:13 -202.755298 0.0008 BFGS: 123 15:34:13 -202.755298 0.0007 BFGS: 124 15:34:13 -202.755298 0.0003 BFGS: 125 15:34:13 -202.755298 0.0001 BFGS: 126 15:34:14 -202.755298 0.0000 BFGS: 127 15:34:14 -202.755298 0.0000 BFGS: 128 15:34:14 -202.755298 0.0000 BFGS: 129 15:34:14 -202.755298 0.0000 BFGS: 130 15:34:14 -202.755298 0.0000 BFGS: 131 15:34:14 -202.755298 0.0000 BFGS: 132 15:34:14 -202.755298 0.0000 BFGS: 133 15:34:14 -202.755298 0.0000 BFGS: 134 15:34:14 -202.755298 0.0000 BFGS: 135 15:34:14 -202.755298 0.0000 BFGS: 136 15:34:14 -202.755298 0.0000 BFGS: 137 15:34:14 -202.755298 0.0000 BFGS: 138 15:34:14 -202.755298 0.0000 BFGS: 139 15:34:14 -202.755298 0.0000 BFGS: 140 15:34:14 -202.755298 0.0000 BFGS: 141 15:34:14 -202.755298 0.0000 BFGS: 142 15:34:14 -202.755298 0.0000 Minimization converged after 142 steps. Maximum force component: 6.570313737519485e-09 eV/Angstrom Maximum stress component: 1.0132501072616577e-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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.05606897e-30 1.22139410e-30 1.77529712e-01] [3.73983895e-30 3.47133059e-30 6.77529712e-01] [1.96403764e-30 1.47852970e-30 2.99340056e-01] [8.12927427e-30 3.34276279e-30 7.99340056e-01] [5.04719146e-30 9.64258498e-31 4.22988710e-01] [8.65524960e-31 1.28567800e-30 9.22988710e-01] [3.33333333e-01 6.66666667e-01 4.54591089e-02] [6.66666667e-01 3.33333333e-01 5.45459109e-01] [3.33333333e-01 6.66666667e-01 6.12085644e-01] [6.66666667e-01 3.33333333e-01 1.12085644e-01] [3.33333333e-01 6.66666667e-01 2.33758468e-01] [6.66666667e-01 3.33333333e-01 7.33758468e-01] [3.33333333e-01 6.66666667e-01 8.56363765e-01] [6.66666667e-01 3.33333333e-01 3.56363765e-01] [3.33333333e-01 6.66666667e-01 4.88441861e-01] [6.66666667e-01 3.33333333e-01 9.88441861e-01] [8.18156707e-31 5.78555099e-31 1.29420066e-01] [5.01167082e-30 3.34276279e-30 6.29420066e-01] [3.41495792e-30 2.15351064e-30 2.51210455e-01] [4.52261850e-30 1.02854240e-30 7.51210455e-01] [2.68838535e-30 3.14991109e-30 3.72984995e-01] [1.96296663e-30 4.37130519e-30 8.72984995e-01] [3.33333333e-01 6.66666667e-01 9.94365459e-01] [6.66666667e-01 3.33333333e-01 4.94365459e-01] [3.33333333e-01 6.66666667e-01 5.62081772e-01] [6.66666667e-01 3.33333333e-01 6.20817724e-02] [3.33333333e-01 6.66666667e-01 1.83336492e-01] [6.66666667e-01 3.33333333e-01 6.83336492e-01] [3.33333333e-01 6.66666667e-01 8.05270466e-01] [6.66666667e-01 3.33333333e-01 3.05270466e-01] [3.33333333e-01 6.66666667e-01 4.40322990e-01] [6.66666667e-01 3.33333333e-01 9.40322990e-01]] cellpar = Cell([[3.542481531569473, 2.4350375325295516e-17, -3.4183580638437266e-16], [-1.7712407657847364, 3.0678789987763735, 2.950425212482752e-16], [-6.687980865354095e-15, 3.0930253936749165e-15, 42.67829067075455]]) forces = [[-2.11535333e-25 9.78292576e-26 1.34988220e-09] [-2.11535799e-25 9.78300643e-26 1.34988220e-09] [-3.02728869e-25 1.40005140e-25 1.93184606e-09] [-3.02737952e-25 1.40007963e-25 1.93184606e-09] [-4.83341727e-25 2.23534135e-25 3.08438206e-09] [-4.83345453e-25 2.23536556e-25 3.08438206e-09] [-2.22786049e-25 1.03033026e-25 1.42167389e-09] [-2.22786049e-25 1.03033026e-25 1.42167389e-09] [ 1.02961602e-24 -4.76172212e-25 -6.57031374e-09] [ 1.02960810e-24 -4.76168179e-25 -6.57031374e-09] [ 2.61196322e-25 -1.20795482e-25 -1.66679782e-09] [ 2.61196788e-25 -1.20797903e-25 -1.66679782e-09] [ 5.53579796e-25 -2.56018289e-25 -3.53260743e-09] [ 5.53587466e-25 -2.56021894e-25 -3.53260743e-09] [-2.87123027e-25 1.32787875e-25 1.83222715e-09] [-2.87118836e-25 1.32787069e-25 1.83222715e-09] [-5.31723222e-26 2.45921652e-26 3.39239421e-10] [-5.31560208e-26 2.45832914e-26 3.39239421e-10] [ 3.53707795e-25 -1.63580768e-25 -2.25714811e-09] [ 3.53712453e-25 -1.63583995e-25 -2.25714811e-09] [ 4.74285428e-26 -2.19373723e-26 -3.02619096e-10] [ 4.74124961e-26 -2.19273263e-26 -3.02619096e-10] [-9.10580565e-25 4.21118680e-25 5.81067216e-09] [-9.10559141e-25 4.21107386e-25 5.81067216e-09] [ 7.01314851e-25 -3.24340122e-25 -4.47530030e-09] [ 7.01305012e-25 -3.24335988e-25 -4.47530030e-09] [-2.19391625e-25 1.01455012e-25 1.39998913e-09] [-2.19388830e-25 1.01453399e-25 1.39998913e-09] [-1.09878563e-26 5.07545321e-27 7.01157790e-11] [-1.09848289e-26 5.07989011e-27 7.01157790e-11] [-2.45207673e-25 1.13400106e-25 1.56476582e-09] [-2.45210933e-25 1.13402526e-25 1.56476582e-09]] stress = [ 4.27024054e-11 4.27024054e-11 1.01325011e-10 -7.19432466e-27 1.64692326e-26 1.28464142e-25] energy per atom = -6.336103062590168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0