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 11:39:56 -73.770542 21.500786 BFGS: 1 11:39:56 -76.978320 21.327749 BFGS: 2 11:39:56 -79.938748 20.521091 BFGS: 3 11:39:56 -82.960092 20.025286 BFGS: 4 11:39:56 -85.885322 19.520910 BFGS: 5 11:39:56 -88.726683 18.974479 BFGS: 6 11:39:56 -91.484661 18.527680 BFGS: 7 11:39:56 -94.162154 18.112445 BFGS: 8 11:39:56 -96.758810 17.698724 BFGS: 9 11:39:56 -99.286029 17.294943 BFGS: 10 11:39:56 -101.735123 16.899412 BFGS: 11 11:39:56 -104.111681 16.518096 BFGS: 12 11:39:56 -106.414225 16.132242 BFGS: 13 11:39:57 -108.655282 15.775379 BFGS: 14 11:39:57 -110.828080 15.407276 BFGS: 15 11:39:57 -112.937666 15.057743 BFGS: 16 11:39:57 -114.989244 14.706664 BFGS: 17 11:39:57 -116.987176 14.364045 BFGS: 18 11:39:57 -118.935302 14.025220 BFGS: 19 11:39:57 -120.834424 13.690009 BFGS: 20 11:39:57 -122.684016 13.364291 BFGS: 21 11:39:57 -124.484637 13.037061 BFGS: 22 11:39:57 -126.239459 12.724732 BFGS: 23 11:39:57 -127.947446 12.408077 BFGS: 24 11:39:57 -129.610894 12.102778 BFGS: 25 11:39:57 -131.229498 11.801487 BFGS: 26 11:39:57 -132.803925 11.501524 BFGS: 27 11:39:57 -134.336609 11.214517 BFGS: 28 11:39:57 -135.826656 10.922654 BFGS: 29 11:39:57 -137.276511 10.644093 BFGS: 30 11:39:57 -138.685263 10.364516 BFGS: 31 11:39:57 -140.055006 10.099427 BFGS: 32 11:39:57 -141.391921 9.850152 BFGS: 33 11:39:57 -142.718685 9.788096 BFGS: 34 11:39:57 -144.051325 9.795491 BFGS: 35 11:39:57 -145.389759 9.801447 BFGS: 36 11:39:57 -146.739412 9.806513 BFGS: 37 11:39:57 -148.107224 9.811206 BFGS: 38 11:39:57 -149.501898 9.820776 BFGS: 39 11:39:57 -150.939154 9.839105 BFGS: 40 11:39:57 -152.442684 9.866343 BFGS: 41 11:39:57 -154.057492 9.913280 BFGS: 42 11:39:57 -155.809109 9.967400 BFGS: 43 11:39:57 -157.295123 9.930781 BFGS: 44 11:39:57 -158.741735 9.903620 BFGS: 45 11:39:57 -160.129190 9.875804 BFGS: 46 11:39:57 -161.451643 9.849607 BFGS: 47 11:39:57 -162.718196 9.822271 BFGS: 48 11:39:57 -163.939858 9.795234 BFGS: 49 11:39:57 -165.125727 9.766534 BFGS: 50 11:39:57 -166.283186 9.737130 BFGS: 51 11:39:57 -167.418195 9.705757 BFGS: 52 11:39:57 -168.536590 9.673144 BFGS: 53 11:39:57 -169.644890 9.638420 BFGS: 54 11:39:57 -170.752870 9.602339 BFGS: 55 11:39:57 -171.878497 9.564596 BFGS: 56 11:39:57 -173.055760 9.523207 BFGS: 57 11:39:57 -174.034471 9.452943 BFGS: 58 11:39:57 -175.042290 9.381786 BFGS: 59 11:39:57 -176.030994 9.306030 BFGS: 60 11:39:57 -177.002321 9.224670 BFGS: 61 11:39:57 -177.957048 9.137107 BFGS: 62 11:39:57 -178.896185 9.042339 BFGS: 63 11:39:58 -179.820389 8.947477 BFGS: 64 11:39:58 -180.735657 8.859911 BFGS: 65 11:39:58 -181.650161 8.774455 BFGS: 66 11:39:58 -182.567698 8.685160 BFGS: 67 11:39:58 -183.486794 8.586083 BFGS: 68 11:39:58 -184.406711 8.475733 BFGS: 69 11:39:58 -185.327241 8.353384 BFGS: 70 11:39:58 -186.248152 8.218304 BFGS: 71 11:39:58 -187.169115 8.069725 BFGS: 72 11:39:58 -188.089691 7.906843 BFGS: 73 11:39:58 -189.009347 7.728828 BFGS: 74 11:39:58 -189.927548 7.534837 BFGS: 75 11:39:58 -190.843924 7.324024 BFGS: 76 11:39:58 -191.759443 7.400947 BFGS: 77 11:39:58 -192.673937 7.852683 BFGS: 78 11:39:58 -193.584865 8.240536 BFGS: 79 11:39:59 -194.490201 8.466483 BFGS: 80 11:39:59 -195.377155 8.414878 BFGS: 81 11:39:59 -196.228204 8.014471 BFGS: 82 11:39:59 -197.023947 7.531270 BFGS: 83 11:39:59 -197.762135 7.628979 BFGS: 84 11:39:59 -198.454445 7.705205 BFGS: 85 11:39:59 -199.111348 7.697423 BFGS: 86 11:39:59 -199.736971 7.635981 BFGS: 87 11:39:59 -200.317628 7.283751 BFGS: 88 11:39:59 -200.840753 6.535104 BFGS: 89 11:39:59 -201.275019 5.471244 BFGS: 90 11:39:59 -201.614870 4.241392 BFGS: 91 11:39:59 -201.846967 3.026334 BFGS: 92 11:39:59 -201.984320 2.022519 BFGS: 93 11:39:59 -202.030828 1.769443 BFGS: 94 11:39:59 -202.062793 1.951173 BFGS: 95 11:39:59 -202.117701 1.747167 BFGS: 96 11:39:59 -202.180754 1.472003 BFGS: 97 11:39:59 -202.239878 1.996016 BFGS: 98 11:39:59 -202.292212 2.194477 BFGS: 99 11:39:59 -202.333417 2.274416 BFGS: 100 11:39:59 -202.369065 2.196961 BFGS: 101 11:40:00 -202.397133 2.047754 BFGS: 102 11:40:00 -202.415977 1.823400 BFGS: 103 11:40:00 -202.429921 1.695103 BFGS: 104 11:40:00 -202.454790 1.647941 BFGS: 105 11:40:00 -202.478445 1.698599 BFGS: 106 11:40:00 -202.507661 1.631171 BFGS: 107 11:40:00 -202.562252 1.477525 BFGS: 108 11:40:00 -202.629364 1.609843 BFGS: 109 11:40:00 -202.670776 1.466047 BFGS: 110 11:40:00 -202.719637 0.816682 BFGS: 111 11:40:00 -202.730238 0.416353 BFGS: 112 11:40:00 -202.738864 0.347828 BFGS: 113 11:40:00 -202.745952 0.270840 BFGS: 114 11:40:01 -202.751611 0.174952 BFGS: 115 11:40:01 -202.754250 0.123236 BFGS: 116 11:40:01 -202.755067 0.078727 BFGS: 117 11:40:01 -202.755256 0.046248 BFGS: 118 11:40:01 -202.755293 0.014693 BFGS: 119 11:40:01 -202.755298 0.002289 BFGS: 120 11:40:01 -202.755298 0.000685 BFGS: 121 11:40:01 -202.755298 0.000517 BFGS: 122 11:40:01 -202.755298 0.000753 BFGS: 123 11:40:01 -202.755298 0.000722 BFGS: 124 11:40:01 -202.755298 0.000287 BFGS: 125 11:40:01 -202.755298 0.000101 BFGS: 126 11:40:01 -202.755298 0.000024 BFGS: 127 11:40:01 -202.755298 0.000010 BFGS: 128 11:40:01 -202.755298 0.000005 BFGS: 129 11:40:01 -202.755298 0.000002 BFGS: 130 11:40:01 -202.755298 0.000001 BFGS: 131 11:40:01 -202.755298 0.000000 BFGS: 132 11:40:01 -202.755298 0.000000 BFGS: 133 11:40:02 -202.755298 0.000000 BFGS: 134 11:40:02 -202.755298 0.000000 BFGS: 135 11:40:02 -202.755298 0.000000 BFGS: 136 11:40:02 -202.755298 0.000000 BFGS: 137 11:40:02 -202.755298 0.000000 BFGS: 138 11:40:02 -202.755298 0.000000 BFGS: 139 11:40:02 -202.755298 0.000000 BFGS: 140 11:40:02 -202.755298 0.000000 BFGS: 141 11:40:02 -202.755298 0.000000 BFGS: 142 11:40:02 -202.755298 0.000000 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