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 11:46:31 -73.770542 21.500786 BFGS: 1 11:46:31 -76.978320 21.327749 BFGS: 2 11:46:31 -79.938748 20.521091 BFGS: 3 11:46:31 -82.960092 20.025286 BFGS: 4 11:46:31 -85.885322 19.520910 BFGS: 5 11:46:31 -88.726683 18.974479 BFGS: 6 11:46:31 -91.484661 18.527680 BFGS: 7 11:46:31 -94.162154 18.112445 BFGS: 8 11:46:31 -96.758810 17.698724 BFGS: 9 11:46:31 -99.286029 17.294943 BFGS: 10 11:46:31 -101.735123 16.899412 BFGS: 11 11:46:31 -104.111681 16.518096 BFGS: 12 11:46:31 -106.414225 16.132242 BFGS: 13 11:46:31 -108.655282 15.775379 BFGS: 14 11:46:31 -110.828080 15.407276 BFGS: 15 11:46:31 -112.937666 15.057743 BFGS: 16 11:46:31 -114.989244 14.706664 BFGS: 17 11:46:31 -116.987176 14.364045 BFGS: 18 11:46:31 -118.935302 14.025220 BFGS: 19 11:46:31 -120.834424 13.690009 BFGS: 20 11:46:31 -122.684016 13.364291 BFGS: 21 11:46:31 -124.484637 13.037061 BFGS: 22 11:46:31 -126.239459 12.724732 BFGS: 23 11:46:31 -127.947446 12.408077 BFGS: 24 11:46:31 -129.610894 12.102778 BFGS: 25 11:46:31 -131.229498 11.801487 BFGS: 26 11:46:31 -132.803925 11.501524 BFGS: 27 11:46:31 -134.336609 11.214517 BFGS: 28 11:46:31 -135.826656 10.922654 BFGS: 29 11:46:31 -137.276511 10.644093 BFGS: 30 11:46:31 -138.685263 10.364516 BFGS: 31 11:46:32 -140.055006 10.099427 BFGS: 32 11:46:32 -141.391921 9.850152 BFGS: 33 11:46:32 -142.718685 9.788096 BFGS: 34 11:46:32 -144.051325 9.795491 BFGS: 35 11:46:32 -145.389759 9.801447 BFGS: 36 11:46:32 -146.739412 9.806513 BFGS: 37 11:46:32 -148.107224 9.811206 BFGS: 38 11:46:32 -149.501898 9.820776 BFGS: 39 11:46:32 -150.939154 9.839105 BFGS: 40 11:46:32 -152.442684 9.866343 BFGS: 41 11:46:32 -154.057492 9.913280 BFGS: 42 11:46:32 -155.809109 9.967400 BFGS: 43 11:46:32 -157.295123 9.930781 BFGS: 44 11:46:32 -158.741735 9.903620 BFGS: 45 11:46:32 -160.129190 9.875804 BFGS: 46 11:46:32 -161.451643 9.849607 BFGS: 47 11:46:32 -162.718196 9.822271 BFGS: 48 11:46:32 -163.939858 9.795234 BFGS: 49 11:46:32 -165.125727 9.766534 BFGS: 50 11:46:32 -166.283186 9.737130 BFGS: 51 11:46:32 -167.418195 9.705757 BFGS: 52 11:46:32 -168.536590 9.673144 BFGS: 53 11:46:32 -169.644890 9.638420 BFGS: 54 11:46:32 -170.752870 9.602339 BFGS: 55 11:46:32 -171.878497 9.564596 BFGS: 56 11:46:32 -173.055760 9.523207 BFGS: 57 11:46:32 -174.034471 9.452943 BFGS: 58 11:46:32 -175.042290 9.381786 BFGS: 59 11:46:32 -176.030994 9.306030 BFGS: 60 11:46:32 -177.002321 9.224670 BFGS: 61 11:46:32 -177.957048 9.137107 BFGS: 62 11:46:32 -178.896185 9.042339 BFGS: 63 11:46:32 -179.820389 8.947477 BFGS: 64 11:46:32 -180.735657 8.859911 BFGS: 65 11:46:33 -181.650161 8.774455 BFGS: 66 11:46:33 -182.567698 8.685160 BFGS: 67 11:46:33 -183.486794 8.586083 BFGS: 68 11:46:33 -184.406711 8.475733 BFGS: 69 11:46:33 -185.327241 8.353384 BFGS: 70 11:46:33 -186.248152 8.218304 BFGS: 71 11:46:33 -187.169115 8.069725 BFGS: 72 11:46:33 -188.089691 7.906843 BFGS: 73 11:46:33 -189.009347 7.728828 BFGS: 74 11:46:33 -189.927548 7.534837 BFGS: 75 11:46:33 -190.843924 7.324024 BFGS: 76 11:46:33 -191.759443 7.400947 BFGS: 77 11:46:33 -192.673937 7.852683 BFGS: 78 11:46:33 -193.584865 8.240536 BFGS: 79 11:46:33 -194.490201 8.466483 BFGS: 80 11:46:33 -195.377155 8.414878 BFGS: 81 11:46:33 -196.228204 8.014471 BFGS: 82 11:46:33 -197.023947 7.531270 BFGS: 83 11:46:33 -197.762135 7.628979 BFGS: 84 11:46:33 -198.454445 7.705205 BFGS: 85 11:46:33 -199.111348 7.697423 BFGS: 86 11:46:33 -199.736971 7.635981 BFGS: 87 11:46:33 -200.317628 7.283751 BFGS: 88 11:46:34 -200.840753 6.535104 BFGS: 89 11:46:34 -201.275019 5.471244 BFGS: 90 11:46:34 -201.614870 4.241392 BFGS: 91 11:46:34 -201.846967 3.026334 BFGS: 92 11:46:34 -201.984320 2.022519 BFGS: 93 11:46:34 -202.030828 1.769443 BFGS: 94 11:46:34 -202.062793 1.951173 BFGS: 95 11:46:34 -202.117701 1.747167 BFGS: 96 11:46:34 -202.180754 1.472003 BFGS: 97 11:46:34 -202.239878 1.996016 BFGS: 98 11:46:34 -202.292212 2.194477 BFGS: 99 11:46:34 -202.333417 2.274416 BFGS: 100 11:46:34 -202.369065 2.196961 BFGS: 101 11:46:34 -202.397133 2.047754 BFGS: 102 11:46:34 -202.415977 1.823400 BFGS: 103 11:46:34 -202.429921 1.695103 BFGS: 104 11:46:34 -202.454790 1.647941 BFGS: 105 11:46:34 -202.478445 1.698599 BFGS: 106 11:46:34 -202.507661 1.631171 BFGS: 107 11:46:34 -202.562252 1.477525 BFGS: 108 11:46:34 -202.629364 1.609843 BFGS: 109 11:46:35 -202.670776 1.466047 BFGS: 110 11:46:35 -202.719637 0.816682 BFGS: 111 11:46:35 -202.730238 0.416353 BFGS: 112 11:46:35 -202.738864 0.347828 BFGS: 113 11:46:35 -202.745952 0.270840 BFGS: 114 11:46:35 -202.751611 0.174952 BFGS: 115 11:46:35 -202.754250 0.123236 BFGS: 116 11:46:35 -202.755067 0.078727 BFGS: 117 11:46:35 -202.755256 0.046248 BFGS: 118 11:46:35 -202.755293 0.014693 BFGS: 119 11:46:35 -202.755298 0.002289 BFGS: 120 11:46:35 -202.755298 0.000685 BFGS: 121 11:46:35 -202.755298 0.000517 BFGS: 122 11:46:35 -202.755298 0.000753 BFGS: 123 11:46:35 -202.755298 0.000722 BFGS: 124 11:46:35 -202.755298 0.000287 BFGS: 125 11:46:35 -202.755298 0.000101 BFGS: 126 11:46:35 -202.755298 0.000024 BFGS: 127 11:46:35 -202.755298 0.000010 BFGS: 128 11:46:35 -202.755298 0.000005 BFGS: 129 11:46:35 -202.755298 0.000002 BFGS: 130 11:46:35 -202.755298 0.000001 BFGS: 131 11:46:35 -202.755298 0.000000 BFGS: 132 11:46:35 -202.755298 0.000000 BFGS: 133 11:46:35 -202.755298 0.000000 BFGS: 134 11:46:35 -202.755298 0.000000 BFGS: 135 11:46:35 -202.755298 0.000000 BFGS: 136 11:46:35 -202.755298 0.000000 BFGS: 137 11:46:35 -202.755298 0.000000 BFGS: 138 11:46:36 -202.755298 0.000000 BFGS: 139 11:46:36 -202.755298 0.000000 BFGS: 140 11:46:36 -202.755298 0.000000 BFGS: 141 11:46:36 -202.755298 0.000000 BFGS: 142 11:46:36 -202.755298 0.000000 Minimization converged after 142 steps. Maximum force component: 6.570397947935903e-09 eV/Angstrom Maximum stress component: 1.0132251368920923e-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 = [[0.00000000e+00 5.65698319e-30 1.77529712e-01] [5.79478174e-30 1.33710512e-29 6.77529712e-01] [1.75874218e-30 7.97120358e-30 2.99340056e-01] [5.65698319e-30 1.13139664e-29 7.99340056e-01] [0.00000000e+00 8.22833918e-30 4.22988710e-01] [0.00000000e+00 3.29133567e-29 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] [0.00000000e+00 2.18565259e-30 1.29420066e-01] [5.69655715e-31 1.18282376e-29 6.29420066e-01] [0.00000000e+00 7.71406798e-30 2.51210455e-01] [0.00000000e+00 1.85137632e-29 7.51210455e-01] [8.96282297e-30 1.07996952e-29 3.72984995e-01] [0.00000000e+00 1.64566784e-29 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([[3.5424815315694738, -3.46949450228141e-16, 2.997656391294759e-15], [-1.7712407657847369, 3.067878998776372, -2.703343887133018e-15], [4.1679365417808396e-14, -1.922796085282717e-14, 42.678290670754556]]) forces = [[ 1.31816804e-24 -6.08109886e-25 1.34976140e-09] [ 1.31816897e-24 -6.08111499e-25 1.34976140e-09] [ 1.88656649e-24 -8.70327685e-25 1.93177878e-09] [ 1.88656835e-24 -8.70334139e-25 1.93177878e-09] [ 3.01209253e-24 -1.38957003e-24 3.08428305e-09] [ 3.01209253e-24 -1.38957003e-24 3.08428305e-09] [ 1.38847705e-24 -6.40546608e-25 1.42175466e-09] [ 1.38847716e-24 -6.40546809e-25 1.42175466e-09] [-6.41661211e-24 2.96017921e-24 -6.57039795e-09] [-6.41661008e-24 2.96017730e-24 -6.57039795e-09] [-1.62774267e-24 7.50929642e-25 -1.66675271e-09] [-1.62773848e-24 7.50925609e-25 -1.66675271e-09] [-3.44998577e-24 1.59158352e-24 -3.53267124e-09] [-3.44998379e-24 1.59158090e-24 -3.53267124e-09] [ 1.78939930e-24 -8.25509025e-25 1.83229233e-09] [ 1.78940768e-24 -8.25510639e-25 1.83229233e-09] [ 3.31066048e-25 -1.52734995e-25 3.38997337e-10] [ 3.31066048e-25 -1.52728542e-25 3.38997337e-10] [-2.20385782e-24 1.01670519e-24 -2.25667872e-09] [-2.20385998e-24 1.01670570e-24 -2.25667872e-09] [-2.94797540e-25 1.36002425e-25 -3.01852432e-10] [-2.94782636e-25 1.35995972e-25 -3.01852432e-10] [ 5.67439916e-24 -2.61777188e-24 5.81040837e-09] [ 5.67443083e-24 -2.61778802e-24 5.81040837e-09] [-4.37000053e-24 2.01601436e-24 -4.47473591e-09] [-4.37000147e-24 2.01601597e-24 -4.47473591e-09] [ 1.36684558e-24 -6.30564063e-25 1.39959700e-09] [ 1.36683720e-24 -6.30562450e-25 1.39959700e-09] [ 6.82529291e-26 -3.14871552e-26 6.98887404e-11] [ 6.82529291e-26 -3.14871552e-26 6.98887404e-11] [ 1.52773144e-24 -7.04793458e-25 1.56434547e-09] [ 1.52772585e-24 -7.04787005e-25 1.56434547e-09]] stress = [ 4.27003028e-11 4.27003028e-11 1.01322514e-10 2.04835434e-26 -6.06945691e-26 -1.25647097e-27] energy per atom = -6.336103062590164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0