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_GW_GaoWeber_2002_SiC__SM_606253546840_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 12:45:26 -179.498669 0.238632 BFGS: 1 12:45:26 -179.502175 0.208556 BFGS: 2 12:45:26 -179.506432 0.178801 BFGS: 3 12:45:26 -179.510113 0.170311 BFGS: 4 12:45:26 -179.519519 0.238655 BFGS: 5 12:45:27 -179.527166 0.218181 BFGS: 6 12:45:27 -179.531823 0.109501 BFGS: 7 12:45:28 -179.533571 0.065474 BFGS: 8 12:45:28 -179.534517 0.058998 BFGS: 9 12:45:29 -179.534983 0.034928 BFGS: 10 12:45:30 -179.535142 0.019968 BFGS: 11 12:45:30 -179.535188 0.013010 BFGS: 12 12:45:31 -179.535212 0.009638 BFGS: 13 12:45:31 -179.535226 0.007141 BFGS: 14 12:45:31 -179.535231 0.006154 BFGS: 15 12:45:32 -179.535234 0.006581 BFGS: 16 12:45:32 -179.535238 0.006756 BFGS: 17 12:45:33 -179.535243 0.006795 BFGS: 18 12:45:33 -179.535251 0.008363 BFGS: 19 12:45:33 -179.535258 0.008215 BFGS: 20 12:45:34 -179.535267 0.007586 BFGS: 21 12:45:34 -179.535276 0.006974 BFGS: 22 12:45:35 -179.535285 0.007017 BFGS: 23 12:45:35 -179.535292 0.004924 BFGS: 24 12:45:36 -179.535296 0.003918 BFGS: 25 12:45:36 -179.535299 0.004412 BFGS: 26 12:45:37 -179.535302 0.003237 BFGS: 27 12:45:37 -179.535303 0.001345 BFGS: 28 12:45:37 -179.535303 0.000576 BFGS: 29 12:45:37 -179.535303 0.000329 BFGS: 30 12:45:37 -179.535303 0.000281 BFGS: 31 12:45:38 -179.535303 0.000208 BFGS: 32 12:45:38 -179.535303 0.000208 BFGS: 33 12:45:38 -179.535303 0.000204 BFGS: 34 12:45:38 -179.535303 0.000226 BFGS: 35 12:45:38 -179.535303 0.000184 BFGS: 36 12:45:38 -179.535303 0.000074 BFGS: 37 12:45:39 -179.535303 0.000015 BFGS: 38 12:45:39 -179.535303 0.000011 BFGS: 39 12:45:39 -179.535303 0.000012 BFGS: 40 12:45:39 -179.535303 0.000020 BFGS: 41 12:45:39 -179.535303 0.000034 BFGS: 42 12:45:39 -179.535303 0.000044 BFGS: 43 12:45:39 -179.535303 0.000032 BFGS: 44 12:45:39 -179.535303 0.000011 BFGS: 45 12:45:39 -179.535303 0.000001 BFGS: 46 12:45:39 -179.535303 0.000001 BFGS: 47 12:45:39 -179.535303 0.000001 BFGS: 48 12:45:39 -179.535303 0.000001 BFGS: 49 12:45:39 -179.535303 0.000000 BFGS: 50 12:45:40 -179.535303 0.000000 BFGS: 51 12:45:40 -179.535303 0.000000 BFGS: 52 12:45:40 -179.535303 0.000000 BFGS: 53 12:45:41 -179.535303 0.000000 BFGS: 54 12:45:41 -179.535303 0.000000 BFGS: 55 12:45:41 -179.535303 0.000000 BFGS: 56 12:45:41 -179.535303 0.000000 BFGS: 57 12:45:41 -179.535303 0.000000 BFGS: 58 12:45:42 -179.535303 0.000000 BFGS: 59 12:45:42 -179.535303 0.000000 BFGS: 60 12:45:42 -179.535303 0.000000 BFGS: 61 12:45:42 -179.535303 0.000000 BFGS: 62 12:45:42 -179.535303 0.000000 BFGS: 63 12:45:42 -179.535303 0.000000 BFGS: 64 12:45:42 -179.535303 0.000000 BFGS: 65 12:45:42 -179.535303 0.000000 BFGS: 66 12:45:43 -179.535303 0.000000 BFGS: 67 12:45:43 -179.535303 0.000000 BFGS: 68 12:45:43 -179.535303 0.000000 BFGS: 69 12:45:43 -179.535303 0.000000 BFGS: 70 12:45:43 -179.535303 0.000000 BFGS: 71 12:45:44 -179.535303 0.000000 Minimization converged after 71 steps. Maximum force component: 9.499384390210251e-09 eV/Angstrom Maximum stress component: 4.5497642944784454e-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 = [[6.26930320e-38 0.00000000e+00 1.25000001e-01] [1.02515964e-36 0.00000000e+00 3.39285715e-01] [4.69617742e-36 0.00000000e+00 5.53571429e-01] [3.00441739e-37 0.00000000e+00 9.82142858e-01] [2.68892420e-37 0.00000000e+00 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] [6.53437943e-36 0.00000000e+00 9.28571429e-01] [6.97609692e-37 0.00000000e+00 7.14285715e-01] [4.95057418e-37 0.00000000e+00 5.00000001e-01] [0.00000000e+00 6.95771739e-36 2.85714286e-01] [2.45470733e-36 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.13052062e-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([[3.0829872179270468, -1.8779441146812682e-20, -2.4582219374064666e-40], [-1.5414936089635234, 2.6699452502675336, -4.760322277224988e-41], [-2.8104996388059953e-39, -5.507724500830324e-38, 35.24147931465982]]) forces = [[ 3.65153295e-49 7.15589399e-48 -4.57873828e-09] [-5.58205608e-49 -1.09391322e-47 6.99946412e-09] [-1.61635055e-49 -3.16755547e-48 2.02677786e-09] [-6.57211027e-49 -1.28793373e-47 8.24091506e-09] [-4.59313591e-49 -9.00114942e-48 5.75943515e-09] [ 5.32016779e-49 1.04259108e-47 -6.67107658e-09] [-6.13304419e-49 -1.20189013e-47 7.69036035e-09] [-3.86222633e-49 -7.56878893e-48 4.84293139e-09] [ 1.22989282e-49 2.41021587e-48 -1.54218993e-09] [-5.75728989e-49 -1.12825371e-47 7.21919369e-09] [ 2.98103351e-49 5.84191903e-48 -3.73798414e-09] [ 2.76257553e-49 5.41380781e-48 -3.46405482e-09] [ 4.86358141e-49 9.53114035e-48 -6.09855277e-09] [ 6.68573545e-49 1.31020081e-47 -8.38339220e-09] [ 1.62136539e-30 -1.40414362e-30 2.78650614e-09] [-5.02726039e-49 -9.85190137e-48 6.30379349e-09] [ 2.83047156e-49 5.54686339e-48 -3.54919116e-09] [-5.02530153e-49 -9.84806260e-48 6.30133723e-09] [ 2.88856337e-49 5.66070568e-48 -3.62203378e-09] [-7.35995392e-49 -1.44232712e-47 9.22880972e-09] [-2.95114169e-50 -5.78334015e-49 3.70050213e-10] [ 1.75820583e-49 3.44554868e-48 -2.20465335e-09] [-3.10844367e-49 -6.09160418e-48 3.89774657e-09] [ 4.75761246e-49 9.32347343e-48 -5.96567595e-09] [ 7.57573658e-49 1.48461396e-47 -9.49938439e-09] [-1.62136539e-30 1.40414362e-30 -1.52725521e-09] [ 2.39076409e-49 4.68517049e-48 -2.99783220e-09] [-8.10682696e-31 7.02071809e-31 -7.82533371e-09]] stress = [ 4.68448949e-12 4.68448949e-12 -4.54976429e-11 -1.39730977e-33 -7.74424566e-47 2.14336695e-27] energy per atom = -6.4119751184378355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0