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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 11:53:18 -268.827069 0.980128 BFGS: 1 11:53:18 -268.867445 0.953854 BFGS: 2 11:53:18 -268.996129 0.886471 BFGS: 3 11:53:18 -269.114995 0.848760 BFGS: 4 11:53:18 -269.228296 0.808505 BFGS: 5 11:53:18 -269.336929 0.766061 BFGS: 6 11:53:18 -269.440867 0.721969 BFGS: 7 11:53:18 -269.539791 0.676553 BFGS: 8 11:53:18 -269.633306 0.630020 BFGS: 9 11:53:18 -269.721020 0.582507 BFGS: 10 11:53:18 -269.802570 0.534108 BFGS: 11 11:53:18 -269.877630 0.484888 BFGS: 12 11:53:18 -269.945914 0.436481 BFGS: 13 11:53:18 -270.007166 0.398463 BFGS: 14 11:53:18 -270.061157 0.356285 BFGS: 15 11:53:18 -270.107681 0.310440 BFGS: 16 11:53:18 -270.146545 0.261255 BFGS: 17 11:53:18 -270.177572 0.208905 BFGS: 18 11:53:18 -270.200589 0.153388 BFGS: 19 11:53:18 -270.215429 0.094407 BFGS: 20 11:53:18 -270.221915 0.030814 BFGS: 21 11:53:18 -270.222224 0.011879 BFGS: 22 11:53:18 -270.222238 0.008700 BFGS: 23 11:53:18 -270.222263 0.008038 BFGS: 24 11:53:18 -270.222265 0.008069 BFGS: 25 11:53:18 -270.222283 0.007244 BFGS: 26 11:53:18 -270.222289 0.006186 BFGS: 27 11:53:19 -270.222296 0.005597 BFGS: 28 11:53:19 -270.222303 0.006077 BFGS: 29 11:53:19 -270.222313 0.005141 BFGS: 30 11:53:19 -270.222323 0.005038 BFGS: 31 11:53:19 -270.222328 0.004767 BFGS: 32 11:53:19 -270.222331 0.003311 BFGS: 33 11:53:19 -270.222333 0.002371 BFGS: 34 11:53:19 -270.222335 0.002287 BFGS: 35 11:53:19 -270.222336 0.002022 BFGS: 36 11:53:19 -270.222336 0.001157 BFGS: 37 11:53:19 -270.222336 0.000699 BFGS: 38 11:53:19 -270.222337 0.000721 BFGS: 39 11:53:19 -270.222337 0.000804 BFGS: 40 11:53:19 -270.222337 0.000537 BFGS: 41 11:53:19 -270.222337 0.000264 BFGS: 42 11:53:19 -270.222337 0.000247 BFGS: 43 11:53:19 -270.222337 0.000208 BFGS: 44 11:53:19 -270.222337 0.000137 BFGS: 45 11:53:19 -270.222337 0.000074 BFGS: 46 11:53:19 -270.222337 0.000064 BFGS: 47 11:53:19 -270.222337 0.000084 BFGS: 48 11:53:19 -270.222337 0.000105 BFGS: 49 11:53:19 -270.222337 0.000096 BFGS: 50 11:53:19 -270.222337 0.000050 BFGS: 51 11:53:19 -270.222337 0.000022 BFGS: 52 11:53:19 -270.222337 0.000014 BFGS: 53 11:53:19 -270.222337 0.000009 BFGS: 54 11:53:19 -270.222337 0.000007 BFGS: 55 11:53:19 -270.222337 0.000011 BFGS: 56 11:53:19 -270.222337 0.000013 BFGS: 57 11:53:19 -270.222337 0.000017 BFGS: 58 11:53:19 -270.222337 0.000019 BFGS: 59 11:53:19 -270.222337 0.000015 BFGS: 60 11:53:20 -270.222337 0.000011 BFGS: 61 11:53:20 -270.222337 0.000006 BFGS: 62 11:53:20 -270.222337 0.000003 BFGS: 63 11:53:20 -270.222337 0.000001 BFGS: 64 11:53:20 -270.222337 0.000000 BFGS: 65 11:53:20 -270.222337 0.000000 BFGS: 66 11:53:20 -270.222337 0.000000 BFGS: 67 11:53:20 -270.222337 0.000000 BFGS: 68 11:53:20 -270.222337 0.000000 BFGS: 69 11:53:20 -270.222337 0.000000 BFGS: 70 11:53:20 -270.222337 0.000000 Minimization converged after 70 steps. Maximum force component: 8.702352172207384e-09 eV/Angstrom Maximum stress component: 7.389069245869576e-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 0.00000000e+00 3.57144794e-02] [0.00000000e+00 6.17191554e-35 7.50000194e-01] [0.00000000e+00 4.55717020e-36 1.78571622e-01] [4.78668215e-36 0.00000000e+00 8.92857337e-01] [0.00000000e+00 7.35606213e-36 3.21428765e-01] [2.04308818e-36 0.00000000e+00 6.07143051e-01] [6.01125434e-36 0.00000000e+00 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 1.27712204e-36 1.93662134e-07] [5.48368678e-37 0.00000000e+00 7.14285908e-01] [8.93123812e-37 0.00000000e+00 5.71428765e-01] [1.59086833e-36 0.00000000e+00 8.57143051e-01] [0.00000000e+00 2.63741740e-36 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [1.79045723e-36 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([[3.0261355269847923, 3.950861632494237e-18, -5.24599199075373e-23], [-1.5130677634923961, 2.6207102416634402, -1.0491983981507461e-22], [-8.995381994174037e-22, -2.5967431078999413e-21, 51.88741553575165]]) forces = [[-1.62089846e-32 -4.67913082e-32 9.34971212e-10] [ 3.68111066e-32 1.06264511e-31 -2.12334861e-09] [ 5.13313178e-32 1.48180751e-31 -2.96090752e-09] [ 3.15152827e-32 9.09767849e-32 -1.81787341e-09] [ 1.38509857e-31 3.99843517e-31 -7.98956457e-09] [ 3.11279442e-32 8.98586348e-32 -1.79553084e-09] [-3.27217903e-32 -9.44596722e-32 1.88746752e-09] [-6.59197335e-32 -1.90293879e-31 3.80240062e-09] [-3.27694849e-32 -9.45973546e-32 1.89021865e-09] [ 4.72167877e-32 1.36303125e-31 -2.72357203e-09] [ 5.92992881e-31 -7.00115497e-31 2.19603447e-10] [ 3.79896056e-32 1.09666545e-31 -2.19132712e-09] [-6.17930006e-32 -1.78381028e-31 3.56436125e-09] [-3.41647768e-32 -9.86252154e-32 1.97070227e-09] [ 1.50866990e-31 4.35515487e-31 -8.70235217e-09] [-1.93033510e-32 -5.57239744e-32 1.11346132e-09] [ 6.98310362e-33 2.01584838e-32 -4.02801348e-10] [ 7.41800820e-32 2.14139452e-31 -4.27887636e-09] [ 5.96143088e-33 1.72091686e-32 -3.43868933e-10] [ 1.53617994e-32 4.43456951e-32 -8.86103635e-10] [-5.49974418e-32 -1.58763939e-31 3.17237792e-09] [-9.02429803e-32 -2.60509045e-31 5.20542098e-09] [-8.86180230e-32 -2.55818197e-31 5.11168974e-09] [-4.49722935e-32 -1.29823829e-31 2.59410449e-09] [ 8.79665973e-32 2.53937693e-31 -5.07411402e-09] [-7.57926672e-32 -2.18794584e-31 4.37189396e-09] [ 2.72588237e-33 7.86894460e-33 -1.57235114e-10] [ 5.26480349e-32 1.51981786e-31 -3.03685876e-09] [-3.86205292e-33 -1.11487865e-32 2.22772023e-10] [-4.41563426e-32 -1.27468381e-31 2.54703858e-09] [-1.22652381e-31 -3.54066925e-31 7.07486913e-09] [ 8.74129320e-32 2.52339399e-31 -5.04217734e-09] [-1.19269506e-31 -3.44301408e-31 6.87973722e-09] [-9.55446938e-34 -2.75813773e-33 5.51123591e-11] [ 5.68174581e-33 1.64017874e-32 -3.27736061e-10] [ 2.41639030e-32 6.97551795e-32 -1.39382905e-09] [-1.45830026e-31 -4.20975023e-31 8.41180858e-09] [ 2.96768893e-32 8.56698000e-32 -1.71183068e-09] [ 6.37925233e-31 -5.70406971e-31 -2.37219711e-09] [ 3.24672421e-32 9.37248548e-32 -1.87278459e-09] [ 4.31319060e-32 1.24511088e-31 -2.48794674e-09] [ 2.31824569e-32 6.69219887e-32 -1.33721700e-09]] stress = [ 1.65280050e-11 1.65280050e-11 7.38906925e-11 4.23278736e-28 1.46628055e-28 -2.86212183e-27] energy per atom = -6.433865163222337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0