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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 12:36:59 -128.015660 0.990366 BFGS: 1 12:36:59 -128.055129 0.945745 BFGS: 2 12:36:59 -128.177952 0.823939 BFGS: 3 12:36:59 -128.285772 0.736185 BFGS: 4 12:36:59 -128.381679 0.644007 BFGS: 5 12:36:59 -128.465755 0.546877 BFGS: 6 12:36:59 -128.537223 0.445552 BFGS: 7 12:36:59 -128.595084 0.386196 BFGS: 8 12:36:59 -128.638317 0.301388 BFGS: 9 12:36:59 -128.665925 0.194259 BFGS: 10 12:37:00 -128.676860 0.064574 BFGS: 11 12:37:00 -128.677114 0.035141 BFGS: 12 12:37:00 -128.677208 0.013117 BFGS: 13 12:37:00 -128.677242 0.009311 BFGS: 14 12:37:00 -128.677250 0.010228 BFGS: 15 12:37:00 -128.677256 0.010183 BFGS: 16 12:37:00 -128.677263 0.009037 BFGS: 17 12:37:00 -128.677270 0.009010 BFGS: 18 12:37:00 -128.677279 0.010489 BFGS: 19 12:37:00 -128.677290 0.008112 BFGS: 20 12:37:00 -128.677298 0.004763 BFGS: 21 12:37:01 -128.677302 0.002989 BFGS: 22 12:37:01 -128.677303 0.001745 BFGS: 23 12:37:01 -128.677303 0.001219 BFGS: 24 12:37:01 -128.677303 0.001077 BFGS: 25 12:37:01 -128.677303 0.000799 BFGS: 26 12:37:01 -128.677303 0.000424 BFGS: 27 12:37:01 -128.677303 0.000129 BFGS: 28 12:37:01 -128.677303 0.000029 BFGS: 29 12:37:01 -128.677303 0.000023 BFGS: 30 12:37:01 -128.677303 0.000022 BFGS: 31 12:37:01 -128.677303 0.000025 BFGS: 32 12:37:02 -128.677303 0.000024 BFGS: 33 12:37:02 -128.677303 0.000016 BFGS: 34 12:37:02 -128.677303 0.000006 BFGS: 35 12:37:02 -128.677303 0.000003 BFGS: 36 12:37:02 -128.677303 0.000001 BFGS: 37 12:37:02 -128.677303 0.000001 BFGS: 38 12:37:02 -128.677303 0.000000 BFGS: 39 12:37:02 -128.677303 0.000000 BFGS: 40 12:37:02 -128.677303 0.000000 BFGS: 41 12:37:02 -128.677303 0.000000 BFGS: 42 12:37:02 -128.677303 0.000000 BFGS: 43 12:37:03 -128.677303 0.000000 BFGS: 44 12:37:03 -128.677303 0.000000 BFGS: 45 12:37:03 -128.677303 0.000000 BFGS: 46 12:37:03 -128.677303 0.000000 BFGS: 47 12:37:03 -128.677303 0.000000 BFGS: 48 12:37:03 -128.677303 0.000000 BFGS: 49 12:37:03 -128.677303 0.000000 BFGS: 50 12:37:03 -128.677303 0.000000 BFGS: 51 12:37:03 -128.677303 0.000000 BFGS: 52 12:37:03 -128.677303 0.000000 Minimization converged after 52 steps. Maximum force component: 8.186720634739686e-09 eV/Angstrom Maximum stress component: 9.511663938685619e-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 = [[6.93549319e-42 0.00000000e+00 2.75000000e-01] [5.64452528e-37 0.00000000e+00 4.75000000e-01] [5.87747175e-38 0.00000000e+00 6.75000000e-01] [4.03586083e-36 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] [0.00000000e+00 2.54641667e-36 8.00000000e-01] [4.11394414e-37 0.00000000e+00 6.00000000e-01] [0.00000000e+00 0.00000000e+00 4.00000000e-01] [8.65151956e-37 0.00000000e+00 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 4.19615009e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0261355269411387, -3.4294203217535825e-18, -5.8090255973094154e-36], [-1.5130677634705694, 2.620710241625635, -1.1615388868057896e-35], [-4.745999900130936e-35, -1.3686408262564603e-34, 24.708293111283044]]) forces = [[ 5.31566615e-45 1.53291990e-44 -2.76740497e-09] [-1.59146667e-30 1.37825057e-30 2.86859869e-09] [ 1.04438812e-44 3.01178307e-44 -5.43722045e-09] [-1.27304322e-44 -3.67117353e-44 6.62762867e-09] [-1.34550677e-44 -3.88014230e-44 7.00488334e-09] [-3.76789869e-45 -1.08657819e-44 1.96161709e-09] [ 1.10077060e-44 3.17437761e-44 -5.73075498e-09] [-2.74072794e-45 -7.90364987e-45 1.42685863e-09] [ 7.63908179e-45 2.20294130e-44 -3.97700539e-09] [ 6.62386259e-45 1.91017466e-44 -3.44846907e-09] [-1.45163163e-44 -4.18618279e-44 7.55738316e-09] [ 1.84734361e-45 5.32732814e-45 -9.61751123e-10] [-9.24530361e-46 -2.66613996e-45 4.81322537e-10] [-8.58986701e-45 -2.47712662e-44 4.47199655e-09] [-3.10799401e-45 -8.96276355e-45 1.61806213e-09] [ 1.59146667e-30 -1.37825057e-30 3.74454068e-09] [-7.62609468e-45 -2.19919611e-44 3.97024413e-09] [ 1.18239268e-44 3.40975755e-44 -6.15569018e-09] [ 1.57251556e-44 4.53478516e-44 -8.18672063e-09] [ 9.73488138e-45 2.80732330e-44 -5.06810593e-09]] stress = [-5.35235686e-11 -5.35235686e-11 -9.51166394e-11 -3.03201571e-42 -1.05032119e-42 -3.28070928e-28] energy per atom = -6.433865163222372 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0