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 12:54:59 -268.825716 0.980100 BFGS: 1 12:54:59 -268.866090 0.953831 BFGS: 2 12:54:59 -268.994772 0.886456 BFGS: 3 12:54:59 -269.113635 0.848742 BFGS: 4 12:55:00 -269.226935 0.808491 BFGS: 5 12:55:00 -269.335567 0.766051 BFGS: 6 12:55:00 -269.439504 0.721964 BFGS: 7 12:55:01 -269.538427 0.676553 BFGS: 8 12:55:01 -269.631943 0.630026 BFGS: 9 12:55:01 -269.719658 0.582518 BFGS: 10 12:55:01 -269.801210 0.534126 BFGS: 11 12:55:01 -269.876273 0.484912 BFGS: 12 12:55:01 -269.944561 0.436495 BFGS: 13 12:55:01 -270.005817 0.398486 BFGS: 14 12:55:02 -270.059815 0.356317 BFGS: 15 12:55:02 -270.106345 0.310482 BFGS: 16 12:55:02 -270.145218 0.261309 BFGS: 17 12:55:02 -270.176255 0.208970 BFGS: 18 12:55:02 -270.199283 0.153466 BFGS: 19 12:55:02 -270.214135 0.094500 BFGS: 20 12:55:02 -270.220635 0.030927 BFGS: 21 12:55:02 -270.220948 0.011883 BFGS: 22 12:55:03 -270.220962 0.008709 BFGS: 23 12:55:03 -270.220987 0.008039 BFGS: 24 12:55:04 -270.220990 0.008068 BFGS: 25 12:55:04 -270.221007 0.007225 BFGS: 26 12:55:04 -270.221014 0.006169 BFGS: 27 12:55:04 -270.221020 0.005602 BFGS: 28 12:55:05 -270.221027 0.006078 BFGS: 29 12:55:05 -270.221038 0.005131 BFGS: 30 12:55:05 -270.221047 0.005051 BFGS: 31 12:55:05 -270.221053 0.004759 BFGS: 32 12:55:05 -270.221055 0.003311 BFGS: 33 12:55:05 -270.221057 0.002363 BFGS: 34 12:55:05 -270.221059 0.002294 BFGS: 35 12:55:05 -270.221060 0.002019 BFGS: 36 12:55:05 -270.221060 0.001149 BFGS: 37 12:55:05 -270.221061 0.000695 BFGS: 38 12:55:05 -270.221061 0.000725 BFGS: 39 12:55:05 -270.221061 0.000804 BFGS: 40 12:55:06 -270.221061 0.000534 BFGS: 41 12:55:06 -270.221061 0.000263 BFGS: 42 12:55:06 -270.221061 0.000247 BFGS: 43 12:55:06 -270.221061 0.000207 BFGS: 44 12:55:06 -270.221061 0.000136 BFGS: 45 12:55:07 -270.221061 0.000074 BFGS: 46 12:55:07 -270.221061 0.000064 BFGS: 47 12:55:07 -270.221061 0.000084 BFGS: 48 12:55:07 -270.221061 0.000105 BFGS: 49 12:55:07 -270.221061 0.000095 BFGS: 50 12:55:07 -270.221061 0.000050 BFGS: 51 12:55:07 -270.221061 0.000022 BFGS: 52 12:55:08 -270.221061 0.000014 BFGS: 53 12:55:08 -270.221061 0.000009 BFGS: 54 12:55:09 -270.221061 0.000007 BFGS: 55 12:55:09 -270.221061 0.000011 BFGS: 56 12:55:09 -270.221061 0.000013 BFGS: 57 12:55:09 -270.221061 0.000017 BFGS: 58 12:55:09 -270.221061 0.000019 BFGS: 59 12:55:09 -270.221061 0.000015 BFGS: 60 12:55:09 -270.221061 0.000011 BFGS: 61 12:55:09 -270.221061 0.000006 BFGS: 62 12:55:09 -270.221061 0.000003 BFGS: 63 12:55:09 -270.221061 0.000001 BFGS: 64 12:55:09 -270.221061 0.000000 BFGS: 65 12:55:09 -270.221061 0.000000 BFGS: 66 12:55:09 -270.221061 0.000000 BFGS: 67 12:55:10 -270.221061 0.000000 BFGS: 68 12:55:10 -270.221061 0.000000 BFGS: 69 12:55:10 -270.221061 0.000000 BFGS: 70 12:55:10 -270.221061 0.000000 Minimization converged after 70 steps. Maximum force component: 8.68587014812849e-09 eV/Angstrom Maximum stress component: 7.404524862454491e-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 9.40659306e-33 3.57144794e-02] [0.00000000e+00 0.00000000e+00 7.50000194e-01] [0.00000000e+00 0.00000000e+00 1.78571622e-01] [0.00000000e+00 0.00000000e+00 8.92857337e-01] [0.00000000e+00 0.00000000e+00 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143051e-01] [1.85026491e-31 4.51516467e-31 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] [0.00000000e+00 0.00000000e+00 1.93662225e-07] [2.48261672e-31 3.01010978e-31 7.14285908e-01] [0.00000000e+00 0.00000000e+00 5.71428765e-01] [0.00000000e+00 0.00000000e+00 8.57143051e-01] [0.00000000e+00 0.00000000e+00 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [0.00000000e+00 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([[3.0261292072947503, 4.894073936919511e-18, -2.6595603431802403e-17], [-1.5130646036473752, 2.6207047686513194, -2.3543728918611345e-16], [-4.56883650006239e-16, -4.931358911019247e-15, 51.88730717564581]]) forces = [[-7.90287490e-27 -8.52901470e-26 8.97422373e-10] [ 1.86960955e-26 2.01798022e-25 -2.12329851e-09] [ 2.60250095e-26 2.80900099e-25 -2.95560514e-09] [ 1.60374545e-26 1.73099746e-25 -1.82133969e-09] [ 7.03391503e-26 7.59203346e-25 -7.98826813e-09] [ 1.59736362e-26 1.72410926e-25 -1.81409199e-09] [-1.64601860e-26 -1.77662485e-25 1.86934841e-09] [-3.33045732e-26 -3.59471834e-25 3.78232974e-09] [-1.67454729e-26 -1.80741720e-25 1.90174784e-09] [ 2.38227147e-26 2.57129702e-25 -2.70549519e-09] [-1.99365778e-27 -2.15277587e-26 2.26505856e-10] [ 1.92763699e-26 2.08040320e-25 -2.18899571e-09] [-3.13618612e-26 -3.38503235e-25 3.56170006e-09] [-1.72973591e-26 -1.86698486e-25 1.96442439e-09] [ 7.64809543e-26 8.25503986e-25 -8.68587015e-09] [-9.83921649e-27 -1.06198704e-25 1.11741350e-09] [ 3.72118211e-27 4.01830145e-26 -4.22787499e-10] [ 3.74961214e-26 4.04713175e-25 -4.25835499e-09] [ 2.82797449e-27 3.05236513e-26 -3.21167065e-10] [ 7.92300514e-27 8.55259778e-26 -8.99889260e-10] [-2.79909982e-26 -3.02119934e-25 3.17887830e-09] [-4.55341073e-26 -4.91470916e-25 5.17121200e-09] [-4.47985497e-26 -4.83531698e-25 5.08767628e-09] [-2.28648928e-26 -2.46791481e-25 2.59671738e-09] [ 4.43636423e-26 4.78837540e-25 -5.03828478e-09] [-3.84573042e-26 -4.15106226e-25 4.36769522e-09] [ 1.39744479e-27 1.50832752e-26 -1.58704841e-10] [ 2.65723172e-26 2.86807447e-25 -3.01776171e-09] [-2.10039408e-27 -2.26705356e-26 2.38537301e-10] [-2.22291827e-26 -2.39929965e-25 2.52452113e-09] [-6.21906985e-26 -6.71253295e-25 7.06286574e-09] [ 4.42994149e-26 4.78144303e-25 -5.03099060e-09] [-6.04040674e-26 -6.51969350e-25 6.85996183e-09] [-5.88113920e-28 -6.34778859e-27 6.67908506e-11] [ 2.90763316e-27 3.13834445e-26 -3.30213731e-10] [ 1.23626775e-26 1.33436160e-25 -1.40400307e-09] [-7.40106045e-26 -7.98831068e-25 8.40522739e-09] [ 1.50971464e-26 1.62950562e-25 -1.71455090e-09] [ 2.06396105e-26 2.22782247e-25 -2.34408716e-09] [ 1.65166517e-26 1.78271946e-25 -1.87576110e-09] [ 2.18291363e-26 2.35612077e-25 -2.47908871e-09] [ 1.14676223e-26 1.23775411e-25 -1.30235354e-09]] stress = [ 1.63372941e-11 1.63372941e-11 7.40452486e-11 8.02621670e-26 -1.23361779e-25 -1.44917490e-27] energy per atom = -6.433834787534037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0