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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 14:52:29 -270.108671 0.352882 BFGS: 1 14:52:29 -270.112984 0.210865 BFGS: 2 14:52:29 -270.117682 0.192289 BFGS: 3 14:52:30 -270.119925 0.201781 BFGS: 4 14:52:30 -270.127131 0.207586 BFGS: 5 14:52:30 -270.133917 0.195401 BFGS: 6 14:52:30 -270.144379 0.176693 BFGS: 7 14:52:30 -270.154258 0.178371 BFGS: 8 14:52:30 -270.162440 0.127975 BFGS: 9 14:52:30 -270.164454 0.073194 BFGS: 10 14:52:30 -270.164793 0.039502 BFGS: 11 14:52:31 -270.164865 0.019182 BFGS: 12 14:52:31 -270.164894 0.015582 BFGS: 13 14:52:31 -270.164929 0.007923 BFGS: 14 14:52:31 -270.164939 0.008243 BFGS: 15 14:52:31 -270.164945 0.005544 BFGS: 16 14:52:31 -270.164950 0.005397 BFGS: 17 14:52:31 -270.164954 0.005733 BFGS: 18 14:52:31 -270.164960 0.005452 BFGS: 19 14:52:31 -270.164964 0.005175 BFGS: 20 14:52:32 -270.164969 0.004587 BFGS: 21 14:52:32 -270.164974 0.004517 BFGS: 22 14:52:32 -270.164980 0.005267 BFGS: 23 14:52:32 -270.164986 0.004546 BFGS: 24 14:52:32 -270.164990 0.004942 BFGS: 25 14:52:32 -270.164993 0.004011 BFGS: 26 14:52:32 -270.164995 0.003470 BFGS: 27 14:52:32 -270.164997 0.002311 BFGS: 28 14:52:33 -270.164998 0.001934 BFGS: 29 14:52:33 -270.164999 0.001484 BFGS: 30 14:52:33 -270.164999 0.001463 BFGS: 31 14:52:33 -270.165000 0.001399 BFGS: 32 14:52:33 -270.165000 0.001103 BFGS: 33 14:52:33 -270.165000 0.000528 BFGS: 34 14:52:33 -270.165000 0.000198 BFGS: 35 14:52:33 -270.165000 0.000114 BFGS: 36 14:52:33 -270.165000 0.000102 BFGS: 37 14:52:33 -270.165000 0.000162 BFGS: 38 14:52:34 -270.165000 0.000199 BFGS: 39 14:52:34 -270.165000 0.000164 BFGS: 40 14:52:34 -270.165000 0.000124 BFGS: 41 14:52:34 -270.165000 0.000032 BFGS: 42 14:52:34 -270.165000 0.000014 BFGS: 43 14:52:34 -270.165000 0.000010 BFGS: 44 14:52:34 -270.165000 0.000004 BFGS: 45 14:52:34 -270.165000 0.000005 BFGS: 46 14:52:34 -270.165000 0.000006 BFGS: 47 14:52:34 -270.165000 0.000010 BFGS: 48 14:52:35 -270.165000 0.000013 BFGS: 49 14:52:35 -270.165000 0.000015 BFGS: 50 14:52:35 -270.165000 0.000008 BFGS: 51 14:52:35 -270.165000 0.000003 BFGS: 52 14:52:35 -270.165000 0.000001 BFGS: 53 14:52:35 -270.165000 0.000001 BFGS: 54 14:52:35 -270.165000 0.000001 BFGS: 55 14:52:35 -270.165000 0.000001 BFGS: 56 14:52:35 -270.165000 0.000000 BFGS: 57 14:52:35 -270.165000 0.000000 BFGS: 58 14:52:35 -270.165000 0.000000 BFGS: 59 14:52:36 -270.165000 0.000000 BFGS: 60 14:52:36 -270.165000 0.000000 BFGS: 61 14:52:36 -270.165000 0.000000 BFGS: 62 14:52:36 -270.165000 0.000000 BFGS: 63 14:52:36 -270.165000 0.000000 BFGS: 64 14:52:36 -270.165000 0.000000 BFGS: 65 14:52:36 -270.165000 0.000000 BFGS: 66 14:52:36 -270.165000 0.000000 BFGS: 67 14:52:36 -270.165000 0.000000 BFGS: 68 14:52:37 -270.165000 0.000000 BFGS: 69 14:52:37 -270.165000 0.000000 BFGS: 70 14:52:37 -270.165000 0.000000 BFGS: 71 14:52:37 -270.165000 0.000000 BFGS: 72 14:52:37 -270.165000 0.000000 BFGS: 73 14:52:37 -270.165000 0.000000 BFGS: 74 14:52:37 -270.165000 0.000000 BFGS: 75 14:52:37 -270.165000 0.000000 BFGS: 76 14:52:37 -270.165000 0.000000 BFGS: 77 14:52:37 -270.165000 0.000000 BFGS: 78 14:52:38 -270.165000 0.000000 BFGS: 79 14:52:38 -270.165000 0.000000 BFGS: 80 14:52:38 -270.165000 0.000000 BFGS: 81 14:52:38 -270.165000 0.000000 BFGS: 82 14:52:38 -270.165000 0.000000 BFGS: 83 14:52:38 -270.165000 0.000000 BFGS: 84 14:52:38 -270.165000 0.000000 BFGS: 85 14:52:38 -270.165000 0.000000 Minimization converged after 85 steps. Maximum force component: 9.248025012453807e-09 eV/Angstrom Maximum stress component: 3.424439580450783e-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 = [[9.56619767e-43 0.00000000e+00 3.57144794e-02] [0.00000000e+00 3.53510535e-35 7.50000194e-01] [4.10497493e-36 0.00000000e+00 1.78571622e-01] [0.00000000e+00 1.60439405e-35 8.92857337e-01] [3.47913133e-36 0.00000000e+00 3.21428765e-01] [9.36489124e-37 3.13951888e-36 6.07143051e-01] [3.15999820e-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] [4.96680802e-37 5.26523511e-38 1.93663140e-07] [2.03902059e-36 0.00000000e+00 7.14285908e-01] [0.00000000e+00 1.46872652e-36 5.71428765e-01] [0.00000000e+00 2.02835195e-37 8.57143051e-01] [0.00000000e+00 2.99418969e-36 1.42857337e-01] [0.00000000e+00 2.40669590e-36 4.28571622e-01] [0.00000000e+00 4.24721974e-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([[3.0827644885363856, -9.740674220458302e-19, 5.341572864036842e-35], [-1.5413822442681928, 2.669752360957052, 1.068314566909403e-34], [9.159226603372294e-34, 2.643956342270948e-33, 52.85839995861867]]) forces = [[-2.72645642e-44 -7.87034981e-44 -1.57345298e-09] [ 2.60589217e-44 7.52232196e-44 1.50387469e-09] [ 5.85088610e-44 1.68895127e-43 3.37657852e-09] [-1.03614593e-44 -2.99099993e-44 -5.97965510e-10] [-7.84226895e-44 -2.26379558e-43 -4.52581650e-09] [-6.43833691e-44 -1.85852829e-43 -3.71559961e-09] [ 7.11477411e-44 2.05379263e-43 4.10597523e-09] [-6.48499303e-30 5.61616870e-30 1.46889084e-09] [-6.48499303e-30 5.61616870e-30 4.58106558e-09] [-6.48499303e-30 5.61616870e-30 -3.56460000e-09] [ 9.22331342e-44 2.66245602e-43 5.32282485e-09] [-6.48499303e-30 5.61616870e-30 -1.79323789e-09] [ 1.60248431e-43 4.62582568e-43 9.24802501e-09] [-1.04158417e-43 -3.00669825e-43 -6.01103944e-09] [-1.22003435e-43 -3.52182307e-43 -7.04088526e-09] [ 9.42217765e-44 2.71986134e-43 5.43759049e-09] [ 1.82585798e-47 5.27062928e-47 1.05371267e-12] [ 6.48499303e-30 -5.61616870e-30 -2.36642284e-09] [-1.62170826e-44 -4.68131867e-44 -9.35896749e-10] [-1.31997748e-43 -3.81032480e-43 -7.61766256e-09] [ 6.87098628e-44 1.98341940e-43 3.96528393e-09] [ 3.28623541e-44 9.48624084e-44 1.89650451e-09] [ 2.96694939e-44 8.56457099e-44 1.71224279e-09] [-4.33347067e-44 -1.25092519e-43 -2.50086973e-09] [ 6.48499303e-30 -5.61616870e-30 -2.71069944e-09] [-1.22530095e-44 -3.53702596e-44 -7.07127912e-10] [ 3.96914150e-44 1.14575578e-43 2.29061337e-09] [-3.03901066e-44 -8.77258731e-44 -1.75382975e-09] [ 6.48499303e-30 -5.61616870e-30 1.12380616e-09] [-6.48499303e-30 5.61616870e-30 -3.17434823e-09] [ 1.15239289e-43 3.32656525e-43 6.65052269e-09] [-1.36933077e-43 -3.95279092e-43 -7.90248311e-09] [ 4.10596196e-44 1.18525118e-43 2.36957320e-09] [ 1.48649402e-43 4.29100128e-43 8.57863869e-09] [-7.78095756e-44 -2.24609708e-43 -4.49043336e-09] [-1.42168826e-43 -4.10392914e-43 -8.20464108e-09] [ 1.13352534e-43 3.27210106e-43 6.54163701e-09] [-9.18807672e-44 -2.65228439e-43 -5.30248956e-09] [ 2.86455975e-44 8.26900703e-44 1.65315317e-09] [-4.79315942e-44 -1.38362165e-43 -2.76615864e-09] [ 1.77639322e-44 5.12784137e-44 1.02516629e-09] [ 1.10943998e-43 3.20257485e-43 6.40263909e-09]] stress = [-3.42443958e-12 -3.42443958e-12 -4.57233013e-13 2.61811754e-42 9.06942521e-43 4.12773760e-29] energy per atom = -6.432499999995331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0