element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 12:45:27 -179.498158 0.238464 BFGS: 1 12:45:27 -179.501662 0.208385 BFGS: 2 12:45:28 -179.505909 0.178635 BFGS: 3 12:45:29 -179.509582 0.170162 BFGS: 4 12:45:29 -179.518966 0.238384 BFGS: 5 12:45:29 -179.526598 0.218004 BFGS: 6 12:45:30 -179.531249 0.109465 BFGS: 7 12:45:30 -179.532996 0.065464 BFGS: 8 12:45:30 -179.533941 0.058992 BFGS: 9 12:45:30 -179.534408 0.034927 BFGS: 10 12:45:31 -179.534567 0.019968 BFGS: 11 12:45:31 -179.534612 0.013009 BFGS: 12 12:45:31 -179.534637 0.009638 BFGS: 13 12:45:31 -179.534651 0.007142 BFGS: 14 12:45:31 -179.534656 0.006154 BFGS: 15 12:45:31 -179.534658 0.006581 BFGS: 16 12:45:31 -179.534662 0.006756 BFGS: 17 12:45:31 -179.534668 0.006797 BFGS: 18 12:45:32 -179.534675 0.008364 BFGS: 19 12:45:32 -179.534683 0.008216 BFGS: 20 12:45:33 -179.534691 0.007587 BFGS: 21 12:45:33 -179.534700 0.006975 BFGS: 22 12:45:34 -179.534709 0.007018 BFGS: 23 12:45:34 -179.534716 0.004924 BFGS: 24 12:45:34 -179.534721 0.003919 BFGS: 25 12:45:34 -179.534724 0.004412 BFGS: 26 12:45:35 -179.534726 0.003237 BFGS: 27 12:45:35 -179.534728 0.001345 BFGS: 28 12:45:36 -179.534728 0.000576 BFGS: 29 12:45:36 -179.534728 0.000329 BFGS: 30 12:45:36 -179.534728 0.000281 BFGS: 31 12:45:36 -179.534728 0.000207 BFGS: 32 12:45:36 -179.534728 0.000208 BFGS: 33 12:45:37 -179.534728 0.000204 BFGS: 34 12:45:37 -179.534728 0.000226 BFGS: 35 12:45:37 -179.534728 0.000184 BFGS: 36 12:45:37 -179.534728 0.000074 BFGS: 37 12:45:37 -179.534728 0.000015 BFGS: 38 12:45:37 -179.534728 0.000011 BFGS: 39 12:45:37 -179.534728 0.000012 BFGS: 40 12:45:37 -179.534728 0.000020 BFGS: 41 12:45:38 -179.534728 0.000034 BFGS: 42 12:45:38 -179.534728 0.000044 BFGS: 43 12:45:38 -179.534728 0.000032 BFGS: 44 12:45:38 -179.534728 0.000011 BFGS: 45 12:45:38 -179.534728 0.000001 BFGS: 46 12:45:39 -179.534728 0.000001 BFGS: 47 12:45:39 -179.534728 0.000001 BFGS: 48 12:45:39 -179.534728 0.000001 BFGS: 49 12:45:39 -179.534728 0.000000 BFGS: 50 12:45:39 -179.534728 0.000000 BFGS: 51 12:45:40 -179.534728 0.000000 BFGS: 52 12:45:40 -179.534728 0.000000 BFGS: 53 12:45:40 -179.534728 0.000000 BFGS: 54 12:45:41 -179.534728 0.000000 BFGS: 55 12:45:41 -179.534728 0.000000 BFGS: 56 12:45:41 -179.534728 0.000000 BFGS: 57 12:45:42 -179.534728 0.000000 BFGS: 58 12:45:42 -179.534728 0.000000 BFGS: 59 12:45:42 -179.534728 0.000000 BFGS: 60 12:45:42 -179.534728 0.000000 BFGS: 61 12:45:42 -179.534728 0.000000 BFGS: 62 12:45:43 -179.534728 0.000000 BFGS: 63 12:45:43 -179.534728 0.000000 BFGS: 64 12:45:44 -179.534728 0.000000 BFGS: 65 12:45:44 -179.534728 0.000000 BFGS: 66 12:45:44 -179.534728 0.000000 BFGS: 67 12:45:45 -179.534728 0.000000 BFGS: 68 12:45:45 -179.534728 0.000000 BFGS: 69 12:45:45 -179.534728 0.000000 BFGS: 70 12:45:45 -179.534728 0.000000 BFGS: 71 12:45:45 -179.534728 0.000000 Minimization converged after 71 steps. Maximum force component: 9.509824039355408e-09 eV/Angstrom Maximum stress component: 4.5374347325347696e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 0.00000000e+00 1.25000001e-01] [0.00000000e+00 0.00000000e+00 3.39285715e-01] [0.00000000e+00 4.85899697e-37 5.53571429e-01] [0.00000000e+00 2.29699708e-36 9.82142858e-01] [0.00000000e+00 2.86588498e-36 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [1.25141887e-37 0.00000000e+00 9.28571429e-01] [0.00000000e+00 7.46203967e-36 7.14285715e-01] [0.00000000e+00 1.78704529e-35 5.00000001e-01] [0.00000000e+00 3.75386774e-36 2.85714286e-01] [0.00000000e+00 1.21865703e-37 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.12987003e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.0830003376908723, -2.8550163474550773e-18, 2.871215528988397e-38], [-1.5415001688454362, 2.669956612316299, 5.753861227311849e-38], [3.282638075120649e-37, 8.993500069064593e-37, 35.24162928605229]]) forces = [[ 1.62137229e-30 -1.40414959e-30 -4.59743266e-09] [ 6.52051388e-47 1.78643642e-46 7.00027014e-09] [ 1.87096622e-47 5.12591836e-47 2.00862527e-09] [ 7.68794852e-47 2.10628050e-46 8.25360047e-09] [ 5.36591328e-47 1.47010850e-46 5.76071812e-09] [-6.22020024e-47 -1.70415897e-46 -6.67786049e-09] [ 7.17587587e-47 1.96598707e-46 7.70385133e-09] [ 4.51474775e-47 1.23691322e-46 4.84692686e-09] [-1.43162759e-47 -3.92225478e-47 -1.53696167e-09] [ 6.72619921e-47 1.84278838e-46 7.22108906e-09] [-3.48483405e-47 -9.54745986e-47 -3.74123577e-09] [-3.21733889e-47 -8.81459877e-47 -3.45405926e-09] [-5.69601415e-47 -1.56054681e-46 -6.11510664e-09] [-7.81399055e-47 -2.14081245e-46 -8.38891623e-09] [ 2.60353259e-47 7.13294307e-47 2.79509127e-09] [ 5.87834250e-47 1.61049962e-46 6.31085006e-09] [-3.31073866e-47 -9.07048772e-47 -3.55433105e-09] [ 5.87469035e-47 1.60949903e-46 6.30692920e-09] [-3.38130100e-47 -9.26380858e-47 -3.63008512e-09] [ 8.61651616e-47 2.36068177e-46 9.25048882e-09] [ 3.48951496e-48 9.56028423e-48 3.74626108e-10] [-2.04224007e-47 -5.59516030e-47 -2.19250085e-09] [ 3.63473358e-47 9.95814218e-47 3.90216437e-09] [-5.55458212e-47 -1.52179843e-46 -5.96326855e-09] [-8.85807811e-47 -2.42686291e-46 -9.50982404e-09] [-1.42844577e-47 -3.91353747e-47 -1.53354573e-09] [-2.78960823e-47 -7.64273770e-47 -2.99485770e-09] [-7.30759820e-47 -2.00207526e-46 -7.84526533e-09]] stress = [ 4.69206563e-12 4.69206563e-12 -4.53743473e-11 2.94742522e-34 9.47879530e-45 -9.34645737e-28] energy per atom = -6.411954566869779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0