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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 12:45:00 -266.135811 0.211089 BFGS: 1 12:45:00 -266.140171 0.180915 BFGS: 2 12:45:00 -266.142282 0.170973 BFGS: 3 12:45:00 -266.147475 0.149421 BFGS: 4 12:45:00 -266.152578 0.179238 BFGS: 5 12:45:00 -266.159765 0.169232 BFGS: 6 12:45:00 -266.167292 0.114297 BFGS: 7 12:45:01 -266.174201 0.136747 BFGS: 8 12:45:01 -266.177734 0.083342 BFGS: 9 12:45:01 -266.178658 0.040276 BFGS: 10 12:45:01 -266.178791 0.018813 BFGS: 11 12:45:01 -266.178821 0.010593 BFGS: 12 12:45:01 -266.178841 0.009100 BFGS: 13 12:45:01 -266.178856 0.008498 BFGS: 14 12:45:01 -266.178867 0.007715 BFGS: 15 12:45:01 -266.178875 0.007503 BFGS: 16 12:45:01 -266.178881 0.007287 BFGS: 17 12:45:01 -266.178889 0.007826 BFGS: 18 12:45:01 -266.178899 0.009327 BFGS: 19 12:45:02 -266.178911 0.009705 BFGS: 20 12:45:02 -266.178924 0.009378 BFGS: 21 12:45:02 -266.178936 0.007478 BFGS: 22 12:45:02 -266.178946 0.006062 BFGS: 23 12:45:02 -266.178955 0.006631 BFGS: 24 12:45:02 -266.178962 0.005053 BFGS: 25 12:45:02 -266.178967 0.004032 BFGS: 26 12:45:02 -266.178970 0.003197 BFGS: 27 12:45:02 -266.178971 0.002292 BFGS: 28 12:45:02 -266.178973 0.002040 BFGS: 29 12:45:02 -266.178973 0.001661 BFGS: 30 12:45:02 -266.178974 0.000987 BFGS: 31 12:45:02 -266.178974 0.000980 BFGS: 32 12:45:02 -266.178974 0.000776 BFGS: 33 12:45:02 -266.178974 0.000682 BFGS: 34 12:45:03 -266.178974 0.000424 BFGS: 35 12:45:03 -266.178975 0.000305 BFGS: 36 12:45:03 -266.178975 0.000159 BFGS: 37 12:45:03 -266.178975 0.000079 BFGS: 38 12:45:03 -266.178975 0.000071 BFGS: 39 12:45:03 -266.178975 0.000095 BFGS: 40 12:45:03 -266.178975 0.000105 BFGS: 41 12:45:03 -266.178975 0.000103 BFGS: 42 12:45:03 -266.178975 0.000077 BFGS: 43 12:45:03 -266.178975 0.000032 BFGS: 44 12:45:03 -266.178975 0.000008 BFGS: 45 12:45:03 -266.178975 0.000003 BFGS: 46 12:45:03 -266.178975 0.000002 BFGS: 47 12:45:03 -266.178975 0.000004 BFGS: 48 12:45:03 -266.178975 0.000006 BFGS: 49 12:45:04 -266.178975 0.000008 BFGS: 50 12:45:04 -266.178975 0.000008 BFGS: 51 12:45:04 -266.178975 0.000007 BFGS: 52 12:45:04 -266.178975 0.000005 BFGS: 53 12:45:04 -266.178975 0.000004 BFGS: 54 12:45:04 -266.178975 0.000002 BFGS: 55 12:45:04 -266.178975 0.000001 BFGS: 56 12:45:04 -266.178975 0.000000 BFGS: 57 12:45:04 -266.178975 0.000000 BFGS: 58 12:45:04 -266.178975 0.000000 BFGS: 59 12:45:04 -266.178975 0.000000 BFGS: 60 12:45:04 -266.178975 0.000000 BFGS: 61 12:45:05 -266.178975 0.000000 BFGS: 62 12:45:05 -266.178975 0.000000 BFGS: 63 12:45:05 -266.178975 0.000000 BFGS: 64 12:45:05 -266.178975 0.000000 BFGS: 65 12:45:05 -266.178975 0.000000 BFGS: 66 12:45:05 -266.178975 0.000000 BFGS: 67 12:45:05 -266.178975 0.000000 BFGS: 68 12:45:05 -266.178975 0.000000 BFGS: 69 12:45:05 -266.178975 0.000000 BFGS: 70 12:45:05 -266.178975 0.000000 BFGS: 71 12:45:05 -266.178975 0.000000 BFGS: 72 12:45:05 -266.178975 0.000000 Minimization converged after 72 steps. Maximum force component: 9.682083440705136e-09 eV/Angstrom Maximum stress component: 3.281148702753451e-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] [2.76410300e-35 0.00000000e+00 7.50000194e-01] [8.32778633e-36 0.00000000e+00 1.78571622e-01] [0.00000000e+00 3.87224455e-36 8.92857337e-01] [0.00000000e+00 3.57302565e-36 3.21428765e-01] [0.00000000e+00 5.24513125e-36 6.07143051e-01] [0.00000000e+00 5.24513125e-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 4.34844166e-36 1.93635171e-07] [0.00000000e+00 2.25294228e-36 7.14285908e-01] [0.00000000e+00 7.88529799e-36 5.71428765e-01] [1.00213250e-37 0.00000000e+00 8.57143051e-01] [0.00000000e+00 2.06813061e-36 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([[3.084677811852099, -1.4673169261959381e-18, -2.505341521370252e-23], [-1.5423389059260495, 2.6714093475541136, -5.010683042740504e-23], [-4.295916286155746e-22, -1.2401242121140569e-21, 52.89120661945752]]) forces = [[-6.14394105e-32 -1.77360301e-31 7.56440381e-09] [-6.55238931e-32 -1.89151187e-31 8.06728422e-09] [ 1.61561637e-30 -1.42407618e-30 8.17282908e-10] [ 1.68140355e-30 -1.23416495e-30 -7.28241736e-09] [ 6.58278301e-32 1.90028577e-31 -8.10470487e-09] [ 5.55367224e-32 1.60320708e-31 -6.83766644e-09] [-5.20454290e-32 -1.50242212e-31 6.40781932e-09] [ 7.48762989e-31 -8.82486895e-31 7.67827039e-09] [-6.00536259e-31 7.24999941e-31 -9.61463348e-10] [ 1.67926000e-30 -1.24035285e-30 -7.01850380e-09] [-1.95610043e-31 2.07031114e-32 -8.82986183e-10] [ 1.56368210e-30 -1.57399751e-30 7.21141625e-09] [-6.02672917e-32 -1.73976685e-31 7.42009286e-09] [ 1.28571246e-30 -1.20566543e-30 -8.49791980e-09] [-7.80849032e-31 7.89862466e-31 -3.72784530e-09] [-6.57623832e-32 -1.89839648e-31 8.09664706e-09] [ 6.10708555e-31 -6.95635052e-31 -2.90947002e-10] [ 3.14002636e-31 -3.22851866e-31 -1.21025706e-09] [ 4.87465811e-32 1.40719259e-31 -6.00166605e-09] [ 2.23036973e-31 5.84716176e-32 -2.49381020e-09] [ 1.00793616e-33 2.90966107e-33 -1.24096831e-10] [-7.86395747e-32 -2.27012898e-31 9.68208344e-09] [ 1.54573342e-30 -1.62581089e-30 9.42125331e-09] [ 5.69320887e-32 1.64348784e-31 -7.00946357e-09] [ 6.47259692e-32 1.86847779e-31 -7.96904405e-09] [ 3.99853522e-32 1.15427769e-31 -4.92298589e-09] [-1.68975479e-30 1.21005701e-30 8.31061913e-09] [ 4.33662953e-32 1.25187711e-31 -5.33924669e-09] [-2.06293994e-31 -8.33113811e-32 3.55322429e-09] [-7.75739171e-31 8.04613365e-31 -4.35697007e-09] [-1.64603407e-30 1.33626786e-30 2.92773578e-09] [ 2.68091025e-31 1.88531463e-31 -8.04085304e-09] [ 3.96659259e-32 1.14505665e-31 -4.88365821e-09] [-4.71007086e-32 -1.35968034e-31 5.79902667e-09] [-2.48124630e-32 -7.16274111e-32 3.05490383e-09] [ 5.61831660e-32 1.62186830e-31 -6.91725640e-09] [-4.08048267e-32 -1.17793388e-31 5.02387937e-09] [-1.99679368e-32 -5.76424685e-32 2.45844705e-09] [-7.79040072e-31 7.95084484e-31 -3.95056398e-09] [ 4.00072164e-32 1.15490886e-31 -4.92567781e-09] [-3.55665593e-32 -1.02671813e-31 4.37894528e-09] [ 1.59076750e-30 -1.49580869e-30 3.87666898e-09]] stress = [-3.28114870e-13 -3.28114870e-13 1.98180666e-14 5.31800929e-32 1.84221246e-32 -9.47803679e-30] 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