element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:42:38 -268.825716 0.980100 BFGS: 1 11:42:38 -268.866090 0.953831 BFGS: 2 11:42:38 -268.994772 0.886456 BFGS: 3 11:42:38 -269.113635 0.848742 BFGS: 4 11:42:38 -269.226935 0.808491 BFGS: 5 11:42:38 -269.335567 0.766051 BFGS: 6 11:42:38 -269.439504 0.721964 BFGS: 7 11:42:38 -269.538427 0.676553 BFGS: 8 11:42:38 -269.631943 0.630026 BFGS: 9 11:42:38 -269.719658 0.582518 BFGS: 10 11:42:38 -269.801210 0.534126 BFGS: 11 11:42:38 -269.876273 0.484912 BFGS: 12 11:42:38 -269.944561 0.436495 BFGS: 13 11:42:38 -270.005817 0.398486 BFGS: 14 11:42:38 -270.059815 0.356317 BFGS: 15 11:42:38 -270.106345 0.310482 BFGS: 16 11:42:38 -270.145218 0.261309 BFGS: 17 11:42:38 -270.176255 0.208970 BFGS: 18 11:42:38 -270.199283 0.153466 BFGS: 19 11:42:38 -270.214135 0.094500 BFGS: 20 11:42:38 -270.220635 0.030927 BFGS: 21 11:42:39 -270.220948 0.011883 BFGS: 22 11:42:39 -270.220962 0.008709 BFGS: 23 11:42:39 -270.220987 0.008039 BFGS: 24 11:42:39 -270.220990 0.008068 BFGS: 25 11:42:39 -270.221007 0.007225 BFGS: 26 11:42:39 -270.221014 0.006169 BFGS: 27 11:42:39 -270.221020 0.005602 BFGS: 28 11:42:39 -270.221027 0.006078 BFGS: 29 11:42:39 -270.221038 0.005131 BFGS: 30 11:42:39 -270.221047 0.005051 BFGS: 31 11:42:39 -270.221053 0.004759 BFGS: 32 11:42:39 -270.221055 0.003311 BFGS: 33 11:42:39 -270.221057 0.002363 BFGS: 34 11:42:39 -270.221059 0.002294 BFGS: 35 11:42:39 -270.221060 0.002019 BFGS: 36 11:42:39 -270.221060 0.001149 BFGS: 37 11:42:39 -270.221061 0.000695 BFGS: 38 11:42:39 -270.221061 0.000725 BFGS: 39 11:42:39 -270.221061 0.000804 BFGS: 40 11:42:39 -270.221061 0.000534 BFGS: 41 11:42:39 -270.221061 0.000263 BFGS: 42 11:42:39 -270.221061 0.000247 BFGS: 43 11:42:39 -270.221061 0.000207 BFGS: 44 11:42:39 -270.221061 0.000136 BFGS: 45 11:42:39 -270.221061 0.000074 BFGS: 46 11:42:39 -270.221061 0.000064 BFGS: 47 11:42:39 -270.221061 0.000084 BFGS: 48 11:42:39 -270.221061 0.000105 BFGS: 49 11:42:39 -270.221061 0.000095 BFGS: 50 11:42:39 -270.221061 0.000050 BFGS: 51 11:42:39 -270.221061 0.000022 BFGS: 52 11:42:39 -270.221061 0.000014 BFGS: 53 11:42:39 -270.221061 0.000009 BFGS: 54 11:42:39 -270.221061 0.000007 BFGS: 55 11:42:39 -270.221061 0.000011 BFGS: 56 11:42:39 -270.221061 0.000013 BFGS: 57 11:42:39 -270.221061 0.000017 BFGS: 58 11:42:39 -270.221061 0.000019 BFGS: 59 11:42:39 -270.221061 0.000015 BFGS: 60 11:42:40 -270.221061 0.000011 BFGS: 61 11:42:40 -270.221061 0.000006 BFGS: 62 11:42:40 -270.221061 0.000003 BFGS: 63 11:42:40 -270.221061 0.000001 BFGS: 64 11:42:40 -270.221061 0.000000 BFGS: 65 11:42:40 -270.221061 0.000000 BFGS: 66 11:42:40 -270.221061 0.000000 BFGS: 67 11:42:40 -270.221061 0.000000 BFGS: 68 11:42:40 -270.221061 0.000000 BFGS: 69 11:42:40 -270.221061 0.000000 BFGS: 70 11:42:40 -270.221061 0.000000 Minimization converged after 70 steps. Maximum force component: 8.68597868630694e-09 eV/Angstrom Maximum stress component: 7.404714370666465e-11 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', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.18304324e-49 3.57144794e-02] [0.00000000e+00 2.06994645e-35 7.50000194e-01] [0.00000000e+00 4.76534437e-36 1.78571622e-01] [0.00000000e+00 1.22251412e-36 8.92857337e-01] [0.00000000e+00 0.00000000e+00 3.21428765e-01] [0.00000000e+00 5.15802865e-36 6.07143051e-01] [0.00000000e+00 4.00329295e-36 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809717e-01] [4.47904434e-37 1.20578572e-37 1.93662206e-07] [0.00000000e+00 1.39694034e-36 7.14285908e-01] [4.65415239e-37 0.00000000e+00 5.71428765e-01] [0.00000000e+00 1.52238763e-36 8.57143051e-01] [5.49482385e-39 0.00000000e+00 1.42857337e-01] [7.70254918e-37 0.00000000e+00 4.28571622e-01] [9.05252739e-37 0.00000000e+00 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.026129207294752, 6.828123574244362e-18, 1.2218514208003957e-35], [-1.513064603647376, 2.6207047686513207, 2.443857522281928e-35], [2.09512689608943e-34, 6.0499960762339655e-34, 51.88730717564587]]) forces = [[ 3.62393659e-45 1.04646655e-44 8.97493663e-10] [-8.57329455e-45 -2.47566859e-44 -2.12323735e-09] [-1.19341717e-44 -3.44617273e-44 -2.95558246e-09] [-7.35330806e-45 -2.12337902e-44 -1.82109902e-09] [-3.22557234e-44 -9.31432843e-44 -7.98835924e-09] [-7.32515682e-45 -2.11524992e-44 -1.81412717e-09] [ 7.54758529e-45 2.17947951e-44 1.86921316e-09] [ 1.52735280e-44 4.41046241e-44 3.78259779e-09] [ 7.67754014e-45 2.21700594e-44 1.90139740e-09] [-1.09237476e-44 -3.15439748e-44 -2.70534375e-09] [ 9.15902433e-46 2.64480693e-45 2.26829749e-10] [-8.83974166e-45 -2.55260922e-44 -2.18922487e-09] [ 1.43810887e-44 4.15275705e-44 3.56157885e-09] [ 7.93181336e-45 2.29043118e-44 1.96436997e-09] [-3.50725997e-44 -1.01277441e-43 -8.68597869e-09] [ 4.51211479e-45 1.30294145e-44 1.11745731e-09] [-1.70624500e-45 -4.92704074e-45 -4.22563706e-10] [-1.71935413e-44 -4.96489533e-44 -4.25810275e-09] [-1.29625212e-45 -3.74312422e-45 -3.21026053e-10] [-3.63358840e-45 -1.04925366e-44 -8.99884001e-10] [ 1.28357684e-44 3.70652242e-44 3.17886929e-09] [ 2.08798431e-44 6.02937078e-44 5.17104159e-09] [ 2.05432956e-44 5.93218759e-44 5.08769321e-09] [ 1.04863156e-44 3.02808238e-44 2.59701062e-09] [-2.03432673e-44 -5.87442639e-44 -5.03815478e-09] [ 1.76358102e-44 5.09260717e-44 4.36763378e-09] [-6.40152850e-46 -1.84853826e-45 -1.58538405e-10] [-1.21859033e-44 -3.51886406e-44 -3.01792560e-09] [ 9.62688372e-46 2.77990841e-45 2.38416620e-10] [-3.18292670e-30 2.75649538e-30 2.52471766e-09] [ 2.85178486e-44 8.23496048e-44 7.06264795e-09] [-3.18292670e-30 2.75649538e-30 -5.03111307e-09] [ 2.76990583e-44 7.99852240e-44 6.85986873e-09] [ 2.69445556e-46 7.78064831e-46 6.67301076e-11] [ 3.18292670e-30 -2.75649538e-30 -3.30622640e-10] [-5.66954151e-45 -1.63716594e-44 -1.40410227e-09] [ 3.39389827e-44 9.80039504e-44 8.40523037e-09] [-6.92444820e-45 -1.99953924e-44 -1.71488883e-09] [-9.46609417e-45 -2.73347799e-44 -2.34434552e-09] [-7.57311420e-45 -2.18685137e-44 -1.87553557e-09] [-1.00098488e-44 -2.89049537e-44 -2.47901022e-09] [-5.25731502e-45 -1.51812930e-44 -1.30201144e-09]] stress = [ 1.63396257e-11 1.63396257e-11 7.40471437e-11 -9.87952284e-41 -3.42236710e-41 1.42599984e-27] energy per atom = -6.433834787534031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0