element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:47:34 -198.168976 0.723322 BFGS: 1 12:47:34 -198.191367 0.691779 BFGS: 2 12:47:35 -198.272945 0.611376 BFGS: 3 12:47:35 -198.341040 0.564029 BFGS: 4 12:47:35 -198.405090 0.657511 BFGS: 5 12:47:35 -198.466253 0.704206 BFGS: 6 12:47:36 -198.523749 0.699254 BFGS: 7 12:47:36 -198.576241 0.654311 BFGS: 8 12:47:36 -198.622258 0.577116 BFGS: 9 12:47:36 -198.660340 0.472612 BFGS: 10 12:47:37 -198.689069 0.343281 BFGS: 11 12:47:37 -198.706982 0.188171 BFGS: 12 12:47:38 -198.712381 0.044629 BFGS: 13 12:47:38 -198.712628 0.027571 BFGS: 14 12:47:39 -198.712842 0.010938 BFGS: 15 12:47:39 -198.712851 0.010783 BFGS: 16 12:47:39 -198.712876 0.008808 BFGS: 17 12:47:39 -198.712880 0.008331 BFGS: 18 12:47:39 -198.712889 0.007419 BFGS: 19 12:47:39 -198.712898 0.006865 BFGS: 20 12:47:40 -198.712915 0.010302 BFGS: 21 12:47:40 -198.712934 0.011195 BFGS: 22 12:47:41 -198.712949 0.006653 BFGS: 23 12:47:41 -198.712954 0.001957 BFGS: 24 12:47:41 -198.712954 0.000506 BFGS: 25 12:47:41 -198.712954 0.000472 BFGS: 26 12:47:41 -198.712954 0.000518 BFGS: 27 12:47:41 -198.712954 0.000516 BFGS: 28 12:47:41 -198.712954 0.000453 BFGS: 29 12:47:41 -198.712954 0.000188 BFGS: 30 12:47:41 -198.712954 0.000037 BFGS: 31 12:47:42 -198.712954 0.000011 BFGS: 32 12:47:42 -198.712954 0.000007 BFGS: 33 12:47:42 -198.712954 0.000003 BFGS: 34 12:47:42 -198.712954 0.000002 BFGS: 35 12:47:42 -198.712954 0.000001 BFGS: 36 12:47:42 -198.712954 0.000001 BFGS: 37 12:47:42 -198.712954 0.000001 BFGS: 38 12:47:43 -198.712954 0.000000 BFGS: 39 12:47:43 -198.712954 0.000000 BFGS: 40 12:47:43 -198.712954 0.000000 BFGS: 41 12:47:43 -198.712954 0.000000 BFGS: 42 12:47:43 -198.712954 0.000000 BFGS: 43 12:47:43 -198.712954 0.000000 BFGS: 44 12:47:43 -198.712954 0.000000 BFGS: 45 12:47:43 -198.712954 0.000000 BFGS: 46 12:47:43 -198.712954 0.000000 BFGS: 47 12:47:43 -198.712954 0.000000 BFGS: 48 12:47:43 -198.712954 0.000000 BFGS: 49 12:47:43 -198.712954 0.000000 BFGS: 50 12:47:43 -198.712954 0.000000 BFGS: 51 12:47:43 -198.712954 0.000000 BFGS: 52 12:47:43 -198.712954 0.000000 BFGS: 53 12:47:43 -198.712954 0.000000 BFGS: 54 12:47:43 -198.712954 0.000000 BFGS: 55 12:47:43 -198.712954 0.000000 Minimization converged after 55 steps. Maximum force component: 8.9925566160165e-09 eV/Angstrom Maximum stress component: 2.29512696128068e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.54534732e-32 1.16830659e-32 1.71872501e-01] [4.96724945e-32 4.67322635e-32 6.71872501e-01] [1.71276714e-32 1.40196791e-32 2.96872501e-01] [5.85381392e-32 2.80393581e-32 7.96872501e-01] [0.00000000e+00 0.00000000e+00 4.21872501e-01] [6.13330847e-32 9.34645270e-33 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [1.12636627e-33 0.00000000e+00 1.24997501e-01] [2.63063628e-32 0.00000000e+00 6.24997501e-01] [5.75765230e-33 0.00000000e+00 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [3.95546627e-32 4.67322635e-32 3.74997501e-01] [4.85655928e-32 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975012e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0456010327806937, -1.1190379164395025e-17, 5.67405021761671e-18], [-1.5228005163903469, 2.6375678641802036, 1.185056751583884e-17], [7.419572666807261e-17, 2.2176725065071593e-16, 39.78756528256432]]) forces = [[-1.34221048e-26 -4.01127589e-26 -7.19687150e-09] [-1.34193019e-26 -4.01148396e-26 -7.19687150e-09] [ 6.69037600e-27 1.99947996e-26 3.58729431e-09] [ 6.68837387e-27 1.99961868e-26 3.58729431e-09] [ 3.48108742e-27 1.04085739e-26 1.86716760e-09] [ 3.48283928e-27 1.04069267e-26 1.86716760e-09] [ 6.35577618e-27 1.89818455e-26 3.40593211e-09] [ 6.34876873e-27 1.89856600e-26 3.40593211e-09] [-2.95428953e-27 -8.83519871e-27 -1.58488620e-09] [-2.95669208e-27 -8.83311804e-27 -1.58488620e-09] [ 1.36595473e-26 4.08291400e-26 7.32527398e-09] [ 1.36607485e-26 4.08277529e-26 7.32527398e-09] [-1.45009030e-26 -4.33367285e-26 -7.77516386e-09] [-1.44971991e-26 -4.33389826e-26 -7.77516386e-09] [ 4.65902321e-27 1.39294254e-26 2.49915946e-09] [ 4.66082512e-27 1.39290787e-26 2.49915946e-09] [-1.42276687e-26 -4.25281407e-26 -7.62987625e-09] [-1.42283695e-26 -4.25276205e-26 -7.62987625e-09] [ 1.67692913e-26 5.01225582e-26 8.99255662e-09] [ 1.67691912e-26 5.01227316e-26 8.99255662e-09] [-1.22354729e-26 -3.65678669e-26 -6.56075315e-09] [-1.22334458e-26 -3.65686038e-26 -6.56075315e-09] [ 5.00261308e-28 1.48479694e-27 2.66762744e-10] [ 4.95281010e-28 1.48787461e-27 2.66762744e-10] [ 5.90493612e-27 1.76395675e-26 3.16508108e-09] [ 5.89782856e-27 1.76435554e-26 3.16508108e-09] [-2.99729670e-27 -8.95876728e-27 -1.60730467e-09] [-2.99709649e-27 -8.95911406e-27 -1.60730467e-09] [-7.43218021e-27 -2.22220314e-26 -3.98669835e-09] [-7.43618447e-27 -2.22206443e-26 -3.98669835e-09] [ 9.75721098e-27 2.91638070e-26 5.23231844e-09] [ 9.75721098e-27 2.91638070e-26 5.23231844e-09]] stress = [-2.29512696e-11 -2.29512696e-11 -8.14296310e-12 1.16142835e-27 -1.65356972e-27 6.41436325e-27] energy per atom = -6.209779826423712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0