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 11:53:17 -270.108671 0.352882 BFGS: 1 11:53:17 -270.112984 0.210865 BFGS: 2 11:53:17 -270.117682 0.192289 BFGS: 3 11:53:17 -270.119925 0.201781 BFGS: 4 11:53:17 -270.127131 0.207586 BFGS: 5 11:53:17 -270.133917 0.195401 BFGS: 6 11:53:17 -270.144379 0.176693 BFGS: 7 11:53:17 -270.154258 0.178371 BFGS: 8 11:53:17 -270.162440 0.127975 BFGS: 9 11:53:17 -270.164454 0.073194 BFGS: 10 11:53:17 -270.164793 0.039502 BFGS: 11 11:53:17 -270.164865 0.019182 BFGS: 12 11:53:17 -270.164894 0.015582 BFGS: 13 11:53:17 -270.164929 0.007923 BFGS: 14 11:53:17 -270.164939 0.008243 BFGS: 15 11:53:17 -270.164945 0.005544 BFGS: 16 11:53:17 -270.164950 0.005397 BFGS: 17 11:53:17 -270.164954 0.005733 BFGS: 18 11:53:17 -270.164960 0.005452 BFGS: 19 11:53:17 -270.164964 0.005175 BFGS: 20 11:53:17 -270.164969 0.004587 BFGS: 21 11:53:17 -270.164974 0.004517 BFGS: 22 11:53:18 -270.164980 0.005267 BFGS: 23 11:53:18 -270.164986 0.004546 BFGS: 24 11:53:18 -270.164990 0.004942 BFGS: 25 11:53:18 -270.164993 0.004011 BFGS: 26 11:53:18 -270.164995 0.003470 BFGS: 27 11:53:18 -270.164997 0.002311 BFGS: 28 11:53:18 -270.164998 0.001934 BFGS: 29 11:53:18 -270.164999 0.001484 BFGS: 30 11:53:18 -270.164999 0.001463 BFGS: 31 11:53:18 -270.165000 0.001399 BFGS: 32 11:53:18 -270.165000 0.001103 BFGS: 33 11:53:18 -270.165000 0.000528 BFGS: 34 11:53:18 -270.165000 0.000198 BFGS: 35 11:53:18 -270.165000 0.000114 BFGS: 36 11:53:18 -270.165000 0.000102 BFGS: 37 11:53:18 -270.165000 0.000162 BFGS: 38 11:53:18 -270.165000 0.000199 BFGS: 39 11:53:18 -270.165000 0.000164 BFGS: 40 11:53:18 -270.165000 0.000124 BFGS: 41 11:53:19 -270.165000 0.000032 BFGS: 42 11:53:19 -270.165000 0.000014 BFGS: 43 11:53:19 -270.165000 0.000010 BFGS: 44 11:53:19 -270.165000 0.000004 BFGS: 45 11:53:19 -270.165000 0.000005 BFGS: 46 11:53:19 -270.165000 0.000006 BFGS: 47 11:53:19 -270.165000 0.000010 BFGS: 48 11:53:19 -270.165000 0.000013 BFGS: 49 11:53:19 -270.165000 0.000015 BFGS: 50 11:53:19 -270.165000 0.000008 BFGS: 51 11:53:19 -270.165000 0.000003 BFGS: 52 11:53:19 -270.165000 0.000001 BFGS: 53 11:53:19 -270.165000 0.000001 BFGS: 54 11:53:19 -270.165000 0.000001 BFGS: 55 11:53:19 -270.165000 0.000001 BFGS: 56 11:53:20 -270.165000 0.000000 BFGS: 57 11:53:20 -270.165000 0.000000 BFGS: 58 11:53:20 -270.165000 0.000000 BFGS: 59 11:53:20 -270.165000 0.000000 BFGS: 60 11:53:20 -270.165000 0.000000 BFGS: 61 11:53:20 -270.165000 0.000000 BFGS: 62 11:53:21 -270.165000 0.000000 BFGS: 63 11:53:21 -270.165000 0.000000 BFGS: 64 11:53:21 -270.165000 0.000000 BFGS: 65 11:53:21 -270.165000 0.000000 BFGS: 66 11:53:21 -270.165000 0.000000 BFGS: 67 11:53:21 -270.165000 0.000000 BFGS: 68 11:53:21 -270.165000 0.000000 BFGS: 69 11:53:21 -270.165000 0.000000 BFGS: 70 11:53:21 -270.165000 0.000000 BFGS: 71 11:53:21 -270.165000 0.000000 BFGS: 72 11:53:21 -270.165000 0.000000 BFGS: 73 11:53:21 -270.165000 0.000000 BFGS: 74 11:53:21 -270.165000 0.000000 BFGS: 75 11:53:21 -270.165000 0.000000 BFGS: 76 11:53:21 -270.165000 0.000000 BFGS: 77 11:53:21 -270.165000 0.000000 BFGS: 78 11:53:21 -270.165000 0.000000 BFGS: 79 11:53:21 -270.165000 0.000000 BFGS: 80 11:53:21 -270.165000 0.000000 BFGS: 81 11:53:21 -270.165000 0.000000 BFGS: 82 11:53:21 -270.165000 0.000000 BFGS: 83 11:53:21 -270.165000 0.000000 BFGS: 84 11:53:21 -270.165000 0.000000 BFGS: 85 11:53:21 -270.165000 0.000000 Minimization converged after 85 steps. Maximum force component: 9.247715482274542e-09 eV/Angstrom Maximum stress component: 3.426709258676112e-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 = [[3.89026231e-39 0.00000000e+00 3.57144794e-02] [6.03401462e-36 0.00000000e+00 7.50000194e-01] [9.94680398e-37 0.00000000e+00 1.78571622e-01] [3.67584905e-36 0.00000000e+00 8.92857337e-01] [3.60459022e-36 0.00000000e+00 3.21428765e-01] [1.32291878e-37 0.00000000e+00 6.07143051e-01] [9.89072240e-37 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] [3.96335001e-36 0.00000000e+00 1.93663136e-07] [2.82132042e-37 0.00000000e+00 7.14285908e-01] [2.41806467e-36 0.00000000e+00 5.71428765e-01] [0.00000000e+00 9.56691286e-37 8.57143051e-01] [0.00000000e+00 3.74943730e-39 1.42857337e-01] [2.29850734e-37 2.52516002e-36 4.28571622e-01] [0.00000000e+00 4.89380684e-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([[3.0827644885363887, 1.4322978082979809e-18, -2.5554704638774848e-26], [-1.5413822442681944, 2.6697523609570535, -5.1109409277547044e-26], [-4.381880329094662e-25, -1.2649398937790166e-24, 52.8583999586187]]) forces = [[ 1.30433448e-35 3.76528933e-35 -1.57341207e-09] [-1.24633777e-35 -3.59786722e-35 1.50345092e-09] [-2.79897560e-35 -8.07994658e-35 3.37639006e-09] [ 4.95839304e-36 1.43136478e-35 -5.98128436e-10] [ 3.75230437e-35 1.08319697e-34 -4.52638571e-09] [ 3.08060400e-35 8.89293775e-35 -3.71611697e-09] [-3.40398996e-35 -9.82647261e-35 4.10621581e-09] [-1.21740613e-35 -3.51434879e-35 1.46855084e-09] [-3.79734116e-35 -1.09619797e-34 4.58071336e-09] [ 2.95453136e-35 8.52899737e-35 -3.56403618e-09] [-4.41230165e-35 -1.27372177e-34 5.32253708e-09] [ 1.48631519e-35 4.29062237e-35 -1.79293447e-09] [-7.66621438e-35 -2.21304547e-34 9.24771548e-09] [ 4.98341187e-35 1.43858709e-34 -6.01146444e-09] [ 5.83704121e-35 1.68500866e-34 -7.04119318e-09] [ 8.10579048e-31 -7.02151223e-31 5.43799827e-09] [-1.22002639e-38 -3.52191283e-38 1.47171164e-12] [ 3.24251613e-30 -2.80802772e-30 -2.36635977e-09] [ 7.76166874e-36 2.24060077e-35 -9.36286160e-10] [ 6.31512350e-35 1.82301913e-34 -7.61790142e-09] [-3.28696259e-35 -9.48864369e-35 3.96504629e-09] [-1.57173728e-35 -4.53721472e-35 1.89597871e-09] [-6.48500722e-30 5.61612773e-30 1.71241221e-09] [ 2.07279428e-35 5.98364168e-35 -2.50040122e-09] [ 2.24698526e-35 6.48648773e-35 -2.71052691e-09] [-6.48498716e-30 5.61618563e-30 -7.07298886e-10] [-1.89881443e-35 -5.48140512e-35 2.29053021e-09] [ 1.45387478e-35 4.19697499e-35 -1.75380177e-09] [-9.31714533e-36 -2.68962818e-35 1.12392251e-09] [ 2.63195844e-35 7.59780957e-35 -3.17491811e-09] [-5.51335301e-35 -1.59156792e-34 6.65072974e-09] [ 6.55084317e-35 1.89106553e-34 -7.90224886e-09] [-1.96447424e-35 -5.67094864e-35 2.36973530e-09] [-7.11152849e-35 -2.05292144e-34 8.57860072e-09] [-3.24245929e-30 2.80819182e-30 -4.49079662e-09] [ 6.80119486e-35 1.96333584e-34 -8.20424684e-09] [-5.42286931e-35 -1.56544753e-34 6.54157972e-09] [ 4.39566342e-35 1.26891873e-34 -5.30246647e-09] [-1.37103356e-35 -3.95783296e-35 1.65387082e-09] [ 1.62127118e-30 -1.40397599e-30 -2.76553380e-09] [-8.50293417e-36 -2.45458567e-35 1.02570463e-09] [-5.30824077e-35 -1.53235712e-34 6.40330389e-09]] stress = [-3.42670926e-12 -3.42670926e-12 -4.51533340e-13 -1.23692513e-33 -4.28483432e-34 7.89428351e-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