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_MEAM_Wagner_2007_SiC__SM_264944083668_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 11:41:04 -270.108671 0.352882 BFGS: 1 11:41:04 -270.112984 0.210865 BFGS: 2 11:41:05 -270.117682 0.192289 BFGS: 3 11:41:05 -270.119925 0.201781 BFGS: 4 11:41:05 -270.127131 0.207586 BFGS: 5 11:41:05 -270.133917 0.195401 BFGS: 6 11:41:05 -270.144379 0.176693 BFGS: 7 11:41:05 -270.154258 0.178371 BFGS: 8 11:41:05 -270.162440 0.127975 BFGS: 9 11:41:05 -270.164454 0.073194 BFGS: 10 11:41:05 -270.164793 0.039502 BFGS: 11 11:41:05 -270.164865 0.019182 BFGS: 12 11:41:05 -270.164894 0.015582 BFGS: 13 11:41:05 -270.164929 0.007923 BFGS: 14 11:41:05 -270.164939 0.008243 BFGS: 15 11:41:05 -270.164945 0.005544 BFGS: 16 11:41:05 -270.164950 0.005397 BFGS: 17 11:41:05 -270.164954 0.005733 BFGS: 18 11:41:05 -270.164960 0.005452 BFGS: 19 11:41:05 -270.164964 0.005175 BFGS: 20 11:41:05 -270.164969 0.004587 BFGS: 21 11:41:05 -270.164974 0.004517 BFGS: 22 11:41:05 -270.164980 0.005267 BFGS: 23 11:41:05 -270.164986 0.004546 BFGS: 24 11:41:05 -270.164990 0.004942 BFGS: 25 11:41:05 -270.164993 0.004011 BFGS: 26 11:41:05 -270.164995 0.003470 BFGS: 27 11:41:05 -270.164997 0.002311 BFGS: 28 11:41:05 -270.164998 0.001934 BFGS: 29 11:41:05 -270.164999 0.001484 BFGS: 30 11:41:06 -270.164999 0.001463 BFGS: 31 11:41:06 -270.165000 0.001399 BFGS: 32 11:41:06 -270.165000 0.001103 BFGS: 33 11:41:06 -270.165000 0.000528 BFGS: 34 11:41:06 -270.165000 0.000198 BFGS: 35 11:41:06 -270.165000 0.000114 BFGS: 36 11:41:06 -270.165000 0.000102 BFGS: 37 11:41:06 -270.165000 0.000162 BFGS: 38 11:41:06 -270.165000 0.000199 BFGS: 39 11:41:06 -270.165000 0.000164 BFGS: 40 11:41:06 -270.165000 0.000124 BFGS: 41 11:41:06 -270.165000 0.000032 BFGS: 42 11:41:06 -270.165000 0.000014 BFGS: 43 11:41:06 -270.165000 0.000010 BFGS: 44 11:41:06 -270.165000 0.000004 BFGS: 45 11:41:06 -270.165000 0.000005 BFGS: 46 11:41:06 -270.165000 0.000006 BFGS: 47 11:41:06 -270.165000 0.000010 BFGS: 48 11:41:06 -270.165000 0.000013 BFGS: 49 11:41:06 -270.165000 0.000015 BFGS: 50 11:41:07 -270.165000 0.000008 BFGS: 51 11:41:07 -270.165000 0.000003 BFGS: 52 11:41:07 -270.165000 0.000001 BFGS: 53 11:41:07 -270.165000 0.000001 BFGS: 54 11:41:07 -270.165000 0.000001 BFGS: 55 11:41:07 -270.165000 0.000001 BFGS: 56 11:41:07 -270.165000 0.000000 BFGS: 57 11:41:07 -270.165000 0.000000 BFGS: 58 11:41:07 -270.165000 0.000000 BFGS: 59 11:41:07 -270.165000 0.000000 BFGS: 60 11:41:07 -270.165000 0.000000 BFGS: 61 11:41:07 -270.165000 0.000000 BFGS: 62 11:41:07 -270.165000 0.000000 BFGS: 63 11:41:07 -270.165000 0.000000 BFGS: 64 11:41:07 -270.165000 0.000000 BFGS: 65 11:41:07 -270.165000 0.000000 BFGS: 66 11:41:07 -270.165000 0.000000 BFGS: 67 11:41:07 -270.165000 0.000000 BFGS: 68 11:41:07 -270.165000 0.000000 BFGS: 69 11:41:08 -270.165000 0.000000 BFGS: 70 11:41:08 -270.165000 0.000000 BFGS: 71 11:41:08 -270.165000 0.000000 BFGS: 72 11:41:08 -270.165000 0.000000 BFGS: 73 11:41:08 -270.165000 0.000000 BFGS: 74 11:41:08 -270.165000 0.000000 BFGS: 75 11:41:08 -270.165000 0.000000 BFGS: 76 11:41:08 -270.165000 0.000000 BFGS: 77 11:41:08 -270.165000 0.000000 BFGS: 78 11:41:08 -270.165000 0.000000 BFGS: 79 11:41:08 -270.165000 0.000000 BFGS: 80 11:41:08 -270.165000 0.000000 BFGS: 81 11:41:08 -270.165000 0.000000 BFGS: 82 11:41:08 -270.165000 0.000000 BFGS: 83 11:41:09 -270.165000 0.000000 BFGS: 84 11:41:09 -270.165000 0.000000 BFGS: 85 11:41:09 -270.165000 0.000000 Minimization converged after 85 steps. Maximum force component: 9.248013466134353e-09 eV/Angstrom Maximum stress component: 3.422384657694464e-12 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 = [[4.67233429e-46 0.00000000e+00 3.57144794e-02] [0.00000000e+00 4.81477753e-35 7.50000194e-01] [1.77353284e-36 0.00000000e+00 1.78571622e-01] [0.00000000e+00 4.36108022e-36 8.92857337e-01] [0.00000000e+00 0.00000000e+00 3.21428765e-01] [1.92707175e-36 0.00000000e+00 6.07143051e-01] [1.16399387e-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] [2.92075143e-37 9.05360239e-37 1.93663131e-07] [0.00000000e+00 4.56875328e-36 7.14285908e-01] [1.85626909e-36 0.00000000e+00 5.71428765e-01] [7.95323139e-37 0.00000000e+00 8.57143051e-01] [2.33996393e-36 0.00000000e+00 1.42857337e-01] [0.00000000e+00 3.16919131e-36 4.28571622e-01] [0.00000000e+00 1.59478748e-36 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([[3.082764488536389, 1.8338206974024123e-18, 2.1757085874910705e-34], [-1.5413822442681946, 2.669752360957055, 4.351424576658586e-34], [3.7307003920292354e-33, 1.0769604220516808e-32, 52.85839995861868]]) forces = [[-1.11046340e-43 -3.20563167e-43 -1.57335922e-09] [ 1.06150464e-43 3.06429991e-43 1.50399204e-09] [ 2.38309068e-43 6.87939013e-43 3.37648021e-09] [ 6.48499303e-30 -5.61616870e-30 -5.97921046e-10] [ 6.48499303e-30 -5.61616870e-30 -4.52596449e-09] [-2.62197858e-43 -7.56900009e-43 -3.71494835e-09] [ 2.89816235e-43 8.36627395e-43 4.10625911e-09] [ 1.03688579e-43 2.99323140e-43 1.46911083e-09] [ 3.23301539e-43 9.33291139e-43 4.58069538e-09] [-6.48499303e-30 5.61616870e-30 -3.56434504e-09] [-1.62124826e-30 1.40404218e-30 5.32260902e-09] [-1.26532050e-43 -3.65266559e-43 -1.79276838e-09] [ 6.52716834e-43 1.88423117e-42 9.24801347e-09] [ 6.48499303e-30 -5.61616870e-30 -6.01128569e-09] [-1.62124826e-30 1.40404218e-30 -7.04098890e-09] [ 3.83757335e-43 1.10781199e-42 5.43726286e-09] [ 6.19032829e-47 1.78699382e-46 8.77076189e-13] [-1.67036872e-43 -4.82193909e-43 -2.36666065e-09] [-6.60434841e-44 -1.90651114e-43 -9.35736599e-10] [-5.37633757e-43 -1.55201495e-42 -7.61745977e-09] [-6.48499303e-30 5.61616870e-30 3.96537692e-09] [ 1.33861430e-43 3.86424657e-43 1.89661464e-09] [ 1.20826197e-43 3.48795181e-43 1.71192505e-09] [-1.76542223e-43 -5.09633493e-43 -2.50133714e-09] [-1.91319148e-43 -5.52290800e-43 -2.71070388e-09] [-4.99151715e-44 -1.44092686e-43 -7.07222725e-10] [ 1.61636132e-43 4.66603315e-43 2.29014030e-09] [-1.23802899e-43 -3.57388179e-43 -1.75410042e-09] [ 1.62124826e-30 -1.40404218e-30 1.12441967e-09] [-2.24055751e-43 -6.46793231e-43 -3.17453219e-09] [ 4.69396280e-43 1.35503032e-42 6.65063760e-09] [-5.57748845e-43 -1.61008221e-42 -7.90246024e-09] [ 1.67256417e-43 4.82827681e-43 2.36977127e-09] [ 6.48499303e-30 -5.61616870e-30 8.57838089e-09] [-3.16954509e-43 -9.14968842e-43 -4.49076754e-09] [-5.79087565e-43 -1.67168178e-42 -8.20479773e-09] [ 4.61680607e-43 1.33275710e-42 6.54131815e-09] [-3.74250573e-43 -1.08036833e-42 -5.30256639e-09] [ 1.62124826e-30 -1.40404218e-30 1.65332814e-09] [-1.95237814e-43 -5.63603014e-43 -2.76622547e-09] [ 7.24091319e-44 2.09027156e-43 1.02592823e-09] [ 4.51919008e-43 1.30457779e-42 6.40301101e-09]] stress = [-3.42238466e-12 -3.42238466e-12 -4.59031306e-13 1.07059509e-41 3.70865016e-42 -8.75475035e-29] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0