element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:36:37 -128.015016 0.990337 BFGS: 1 11:36:37 -128.054483 0.945723 BFGS: 2 11:36:37 -128.177304 0.823931 BFGS: 3 11:36:37 -128.285123 0.736178 BFGS: 4 11:36:37 -128.381030 0.644011 BFGS: 5 11:36:38 -128.465107 0.546892 BFGS: 6 11:36:38 -128.536579 0.445581 BFGS: 7 11:36:38 -128.594444 0.386216 BFGS: 8 11:36:38 -128.637685 0.301434 BFGS: 9 11:36:38 -128.665303 0.194334 BFGS: 10 11:36:38 -128.676250 0.064678 BFGS: 11 11:36:38 -128.676506 0.035150 BFGS: 12 11:36:38 -128.676601 0.013185 BFGS: 13 11:36:38 -128.676635 0.009307 BFGS: 14 11:36:38 -128.676642 0.010224 BFGS: 15 11:36:38 -128.676649 0.010181 BFGS: 16 11:36:38 -128.676655 0.009038 BFGS: 17 11:36:38 -128.676663 0.009003 BFGS: 18 11:36:38 -128.676671 0.010486 BFGS: 19 11:36:38 -128.676682 0.008117 BFGS: 20 11:36:38 -128.676691 0.004764 BFGS: 21 11:36:38 -128.676694 0.002990 BFGS: 22 11:36:38 -128.676695 0.001745 BFGS: 23 11:36:38 -128.676695 0.001220 BFGS: 24 11:36:38 -128.676696 0.001078 BFGS: 25 11:36:38 -128.676696 0.000799 BFGS: 26 11:36:38 -128.676696 0.000425 BFGS: 27 11:36:38 -128.676696 0.000129 BFGS: 28 11:36:38 -128.676696 0.000029 BFGS: 29 11:36:38 -128.676696 0.000023 BFGS: 30 11:36:38 -128.676696 0.000022 BFGS: 31 11:36:38 -128.676696 0.000025 BFGS: 32 11:36:38 -128.676696 0.000024 BFGS: 33 11:36:38 -128.676696 0.000016 BFGS: 34 11:36:38 -128.676696 0.000006 BFGS: 35 11:36:38 -128.676696 0.000003 BFGS: 36 11:36:38 -128.676696 0.000001 BFGS: 37 11:36:38 -128.676696 0.000001 BFGS: 38 11:36:38 -128.676696 0.000000 BFGS: 39 11:36:38 -128.676696 0.000000 BFGS: 40 11:36:38 -128.676696 0.000000 BFGS: 41 11:36:38 -128.676696 0.000000 BFGS: 42 11:36:38 -128.676696 0.000000 BFGS: 43 11:36:38 -128.676696 0.000000 BFGS: 44 11:36:38 -128.676696 0.000000 BFGS: 45 11:36:38 -128.676696 0.000000 BFGS: 46 11:36:38 -128.676696 0.000000 BFGS: 47 11:36:38 -128.676696 0.000000 BFGS: 48 11:36:38 -128.676696 0.000000 BFGS: 49 11:36:38 -128.676696 0.000000 BFGS: 50 11:36:38 -128.676696 0.000000 BFGS: 51 11:36:38 -128.676696 0.000000 BFGS: 52 11:36:38 -128.676696 0.000000 Minimization converged after 52 steps. Maximum force component: 8.20818371605192e-09 eV/Angstrom Maximum stress component: 9.542196051222481e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.56732580e-38 0.00000000e+00 2.75000000e-01] [4.83128304e-36 0.00000000e+00 4.75000000e-01] [0.00000000e+00 1.75932321e-36 6.75000000e-01] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [8.46480293e-37 0.00000000e+00 8.00000000e-01] [0.00000000e+00 9.89137888e-37 6.00000000e-01] [0.00000000e+00 1.63075734e-36 4.00000000e-01] [0.00000000e+00 4.74116115e-37 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 4.19675850e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.026129207251159, -5.069577757330542e-18, -4.83171328130896e-41], [-1.5130646036255795, 2.6207047686135674, -3.270934596369285e-39], [-3.947350778622242e-40, -8.611711884884794e-39, 24.708241511229115]]) forces = [[-7.95731675e-31 6.89123845e-31 -2.77080285e-09] [-4.61334912e-50 -1.00646828e-48 2.88770242e-09] [ 7.95731675e-31 -6.89123845e-31 -5.46617379e-09] [-7.95731675e-31 -9.82888048e-49 6.64479964e-09] [-7.95731675e-31 -1.11648485e-48 7.02810810e-09] [ 2.38719503e-30 -2.75649538e-30 1.97255229e-09] [-3.18292670e-30 2.75649538e-30 -5.74812063e-09] [-7.95731675e-31 6.89123845e-31 1.43812208e-09] [ 6.39080119e-50 1.39424494e-48 -4.00028952e-09] [-3.18292670e-30 2.75649538e-30 -3.46025122e-09] [-1.67849650e-31 -2.36275401e-48 7.58586517e-09] [ 1.55972049e-50 3.40275396e-49 -9.76299111e-10] [-7.59875104e-51 -1.65777653e-49 4.75639958e-10] [ 2.38719503e-30 -2.75649538e-30 4.49514255e-09] [-3.18292670e-30 2.75649538e-30 1.61903829e-09] [ 2.38719503e-30 -2.75649538e-30 3.77329948e-09] [-1.59146335e-30 1.37824769e-30 3.97718106e-09] [ 9.87293855e-50 2.15392315e-48 -6.17991569e-09] [ 1.31132684e-49 2.86084759e-48 -8.20818372e-09] [ 1.19359751e-30 -1.37824769e-30 -5.08740966e-09]] stress = [-5.36979454e-11 -5.36979454e-11 -9.54219605e-11 -9.38170368e-48 -3.20425438e-48 6.78761534e-27] energy per atom = -6.433834787534032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0