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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 12:54:55 -266.135811 0.211089 BFGS: 1 12:54:55 -266.140171 0.180915 BFGS: 2 12:54:55 -266.142282 0.170973 BFGS: 3 12:54:56 -266.147475 0.149421 BFGS: 4 12:54:56 -266.152578 0.179238 BFGS: 5 12:54:56 -266.159765 0.169232 BFGS: 6 12:54:56 -266.167292 0.114297 BFGS: 7 12:54:56 -266.174201 0.136747 BFGS: 8 12:54:56 -266.177734 0.083342 BFGS: 9 12:54:57 -266.178658 0.040276 BFGS: 10 12:54:57 -266.178791 0.018813 BFGS: 11 12:54:58 -266.178821 0.010593 BFGS: 12 12:54:59 -266.178841 0.009100 BFGS: 13 12:55:00 -266.178856 0.008498 BFGS: 14 12:55:00 -266.178867 0.007715 BFGS: 15 12:55:00 -266.178875 0.007503 BFGS: 16 12:55:00 -266.178881 0.007287 BFGS: 17 12:55:00 -266.178889 0.007826 BFGS: 18 12:55:01 -266.178899 0.009327 BFGS: 19 12:55:01 -266.178911 0.009705 BFGS: 20 12:55:01 -266.178924 0.009378 BFGS: 21 12:55:01 -266.178936 0.007478 BFGS: 22 12:55:01 -266.178946 0.006062 BFGS: 23 12:55:01 -266.178955 0.006631 BFGS: 24 12:55:01 -266.178962 0.005053 BFGS: 25 12:55:01 -266.178967 0.004032 BFGS: 26 12:55:02 -266.178970 0.003197 BFGS: 27 12:55:02 -266.178971 0.002292 BFGS: 28 12:55:02 -266.178973 0.002040 BFGS: 29 12:55:02 -266.178973 0.001661 BFGS: 30 12:55:02 -266.178974 0.000987 BFGS: 31 12:55:02 -266.178974 0.000980 BFGS: 32 12:55:02 -266.178974 0.000776 BFGS: 33 12:55:02 -266.178974 0.000682 BFGS: 34 12:55:02 -266.178974 0.000424 BFGS: 35 12:55:02 -266.178975 0.000305 BFGS: 36 12:55:03 -266.178975 0.000159 BFGS: 37 12:55:03 -266.178975 0.000079 BFGS: 38 12:55:03 -266.178975 0.000071 BFGS: 39 12:55:03 -266.178975 0.000095 BFGS: 40 12:55:03 -266.178975 0.000105 BFGS: 41 12:55:03 -266.178975 0.000103 BFGS: 42 12:55:04 -266.178975 0.000077 BFGS: 43 12:55:04 -266.178975 0.000032 BFGS: 44 12:55:04 -266.178975 0.000008 BFGS: 45 12:55:04 -266.178975 0.000003 BFGS: 46 12:55:04 -266.178975 0.000002 BFGS: 47 12:55:05 -266.178975 0.000004 BFGS: 48 12:55:05 -266.178975 0.000006 BFGS: 49 12:55:05 -266.178975 0.000008 BFGS: 50 12:55:05 -266.178975 0.000008 BFGS: 51 12:55:06 -266.178975 0.000007 BFGS: 52 12:55:06 -266.178975 0.000005 BFGS: 53 12:55:06 -266.178975 0.000004 BFGS: 54 12:55:06 -266.178975 0.000002 BFGS: 55 12:55:06 -266.178975 0.000001 BFGS: 56 12:55:06 -266.178975 0.000000 BFGS: 57 12:55:06 -266.178975 0.000000 BFGS: 58 12:55:06 -266.178975 0.000000 BFGS: 59 12:55:06 -266.178975 0.000000 BFGS: 60 12:55:06 -266.178975 0.000000 BFGS: 61 12:55:06 -266.178975 0.000000 BFGS: 62 12:55:06 -266.178975 0.000000 BFGS: 63 12:55:07 -266.178975 0.000000 BFGS: 64 12:55:07 -266.178975 0.000000 BFGS: 65 12:55:07 -266.178975 0.000000 BFGS: 66 12:55:07 -266.178975 0.000000 BFGS: 67 12:55:07 -266.178975 0.000000 BFGS: 68 12:55:07 -266.178975 0.000000 BFGS: 69 12:55:07 -266.178975 0.000000 BFGS: 70 12:55:07 -266.178975 0.000000 BFGS: 71 12:55:07 -266.178975 0.000000 BFGS: 72 12:55:07 -266.178975 0.000000 Minimization converged after 72 steps. Maximum force component: 9.681894617898724e-09 eV/Angstrom Maximum stress component: 3.256500142331434e-13 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] [4.03145809e-36 0.00000000e+00 7.50000194e-01] [0.00000000e+00 0.00000000e+00 1.78571622e-01] [2.39302534e-36 0.00000000e+00 8.92857337e-01] [0.00000000e+00 2.25294228e-36 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143051e-01] [0.00000000e+00 2.25294228e-36 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 6.06848384e-38 1.93635172e-07] [0.00000000e+00 0.00000000e+00 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([[3.0846778118521, -1.1961966648398053e-18, -1.2789629672028696e-21], [-1.54233890592605, 2.671409347554113, -2.5579259344057397e-21], [-2.1930414649376774e-20, -6.330765400628897e-20, 52.89120661945753]]) forces = [[-3.13647780e-30 -9.05423150e-30 7.56447600e-09] [-3.34501382e-30 -9.65622314e-30 8.06741777e-09] [-3.37587160e-30 1.83151544e-30 8.17343336e-10] [ 2.81756676e-31 1.15258276e-29 -7.28189644e-09] [ 3.36047223e-30 9.70084773e-30 -8.10469997e-09] [ 2.83523568e-30 8.18462042e-30 -6.83794805e-09] [-3.06251190e-30 -7.66994903e-30 6.40795912e-09] [-5.77562967e-30 -6.38108289e-30 7.67866590e-09] [ 3.98382722e-31 1.15003186e-30 -9.60809140e-10] [ 7.11549126e-32 1.12105631e-29 -7.01850452e-09] [ 3.61073997e-30 -1.75260937e-30 -8.83266441e-10] [ 5.15467227e-32 -1.14417346e-29 7.21163982e-09] [-3.07665369e-30 -8.88153417e-30 7.42019376e-09] [ 6.26101564e-30 7.36152915e-30 -8.49779255e-09] [ 1.54563780e-30 4.46187200e-30 -3.72772925e-09] [-3.35743690e-30 -9.69208549e-30 8.09737945e-09] [ 1.20527602e-31 3.47933216e-31 -2.90685351e-10] [ 3.74628362e-30 -1.36132856e-30 -1.21016711e-09] [ 2.48858252e-30 7.18391895e-30 -6.00189894e-09] [ 1.03396839e-30 2.98480964e-30 -2.49369820e-09] [ 5.14292785e-32 1.48463539e-31 -1.24035803e-10] [-4.01442843e-30 -1.15886567e-29 9.68189462e-09] [-6.64385808e-30 -8.46670008e-30 9.42112203e-09] [ 2.90647175e-30 8.39026125e-30 -7.00975337e-09] [ 3.50722403e-30 9.53910302e-30 -7.96956824e-09] [-3.92159282e-31 8.70232885e-30 -4.92296749e-09] [-3.64862149e-30 -9.94728232e-30 8.31058697e-09] [ 2.21379615e-30 6.39067901e-30 -5.33917627e-09] [ 1.77142760e-30 -7.06224683e-30 3.55273954e-09] [ 5.05126798e-30 2.40583680e-30 -4.35749462e-09] [ 1.28276423e-30 -6.31430527e-30 2.92786199e-09] [ 8.94457388e-32 1.24341255e-29 -8.04074571e-09] [-1.11775942e-30 8.65653401e-30 -4.88470759e-09] [-5.42089385e-30 -4.13140803e-30 5.79914565e-09] [-1.26667148e-30 -3.65656560e-30 3.05492550e-09] [ 2.86803959e-30 8.27931715e-30 -6.91706367e-09] [ 1.16139237e-30 -8.82326687e-30 5.02400674e-09] [-1.01942640e-30 -2.94283054e-30 2.45862622e-09] [-1.60651054e-30 7.53832137e-30 -3.95048223e-09] [ 2.04242005e-30 5.89595882e-30 -4.92585583e-09] [-1.81554382e-30 -5.24102357e-30 4.37868162e-09] [-1.60723209e-30 -4.63967941e-30 3.87628078e-09]] stress = [-3.25650014e-13 -3.25650014e-13 1.58863569e-14 2.17614684e-30 7.53839379e-31 1.07477703e-29] energy per atom = -6.337594632028325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0