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 15:29:38 -179.498158 0.2385 BFGS: 1 15:29:38 -179.501662 0.2084 BFGS: 2 15:29:38 -179.505909 0.1786 BFGS: 3 15:29:38 -179.509582 0.1702 BFGS: 4 15:29:38 -179.518966 0.2384 BFGS: 5 15:29:38 -179.526598 0.2180 BFGS: 6 15:29:38 -179.531249 0.1095 BFGS: 7 15:29:38 -179.532996 0.0655 BFGS: 8 15:29:38 -179.533941 0.0590 BFGS: 9 15:29:38 -179.534408 0.0349 BFGS: 10 15:29:38 -179.534567 0.0200 BFGS: 11 15:29:38 -179.534612 0.0130 BFGS: 12 15:29:38 -179.534637 0.0096 BFGS: 13 15:29:38 -179.534651 0.0071 BFGS: 14 15:29:38 -179.534656 0.0062 BFGS: 15 15:29:38 -179.534658 0.0066 BFGS: 16 15:29:38 -179.534662 0.0068 BFGS: 17 15:29:38 -179.534668 0.0068 BFGS: 18 15:29:38 -179.534675 0.0084 BFGS: 19 15:29:38 -179.534683 0.0082 BFGS: 20 15:29:38 -179.534691 0.0076 BFGS: 21 15:29:38 -179.534700 0.0070 BFGS: 22 15:29:38 -179.534709 0.0070 BFGS: 23 15:29:39 -179.534716 0.0049 BFGS: 24 15:29:39 -179.534721 0.0039 BFGS: 25 15:29:39 -179.534724 0.0044 BFGS: 26 15:29:39 -179.534726 0.0032 BFGS: 27 15:29:39 -179.534728 0.0013 BFGS: 28 15:29:39 -179.534728 0.0006 BFGS: 29 15:29:39 -179.534728 0.0003 BFGS: 30 15:29:39 -179.534728 0.0003 BFGS: 31 15:29:39 -179.534728 0.0002 BFGS: 32 15:29:39 -179.534728 0.0002 BFGS: 33 15:29:39 -179.534728 0.0002 BFGS: 34 15:29:39 -179.534728 0.0002 BFGS: 35 15:29:39 -179.534728 0.0002 BFGS: 36 15:29:39 -179.534728 0.0001 BFGS: 37 15:29:39 -179.534728 0.0000 BFGS: 38 15:29:39 -179.534728 0.0000 BFGS: 39 15:29:39 -179.534728 0.0000 BFGS: 40 15:29:39 -179.534728 0.0000 BFGS: 41 15:29:39 -179.534728 0.0000 BFGS: 42 15:29:39 -179.534728 0.0000 BFGS: 43 15:29:39 -179.534728 0.0000 BFGS: 44 15:29:39 -179.534728 0.0000 BFGS: 45 15:29:39 -179.534728 0.0000 BFGS: 46 15:29:39 -179.534728 0.0000 BFGS: 47 15:29:39 -179.534728 0.0000 BFGS: 48 15:29:39 -179.534728 0.0000 BFGS: 49 15:29:39 -179.534728 0.0000 BFGS: 50 15:29:39 -179.534728 0.0000 BFGS: 51 15:29:39 -179.534728 0.0000 BFGS: 52 15:29:39 -179.534728 0.0000 BFGS: 53 15:29:39 -179.534728 0.0000 BFGS: 54 15:29:39 -179.534728 0.0000 BFGS: 55 15:29:39 -179.534728 0.0000 BFGS: 56 15:29:39 -179.534728 0.0000 BFGS: 57 15:29:39 -179.534728 0.0000 BFGS: 58 15:29:39 -179.534728 0.0000 BFGS: 59 15:29:39 -179.534728 0.0000 BFGS: 60 15:29:39 -179.534728 0.0000 BFGS: 61 15:29:40 -179.534728 0.0000 BFGS: 62 15:29:40 -179.534728 0.0000 BFGS: 63 15:29:40 -179.534728 0.0000 BFGS: 64 15:29:40 -179.534728 0.0000 BFGS: 65 15:29:40 -179.534728 0.0000 BFGS: 66 15:29:40 -179.534728 0.0000 BFGS: 67 15:29:40 -179.534728 0.0000 BFGS: 68 15:29:40 -179.534728 0.0000 BFGS: 69 15:29:40 -179.534728 0.0000 BFGS: 70 15:29:40 -179.534728 0.0000 BFGS: 71 15:29:40 -179.534728 0.0000 Minimization converged after 71 steps. Maximum force component: 9.509769860471806e-09 eV/Angstrom Maximum stress component: 4.5373806165143734e-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 1.53059160e-41 1.25000001e-01] [2.47726060e-36 0.00000000e+00 3.39285715e-01] [4.56306964e-36 0.00000000e+00 5.53571429e-01] [0.00000000e+00 1.18886560e-35 9.82142858e-01] [0.00000000e+00 3.49140189e-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] [0.00000000e+00 1.95915486e-37 9.28571429e-01] [0.00000000e+00 0.00000000e+00 7.14285715e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [1.25311830e-36 0.00000000e+00 2.85714286e-01] [1.93283490e-36 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.12986781e-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([[3.0830003376908737, -2.915247123868906e-18, 6.85881003189413e-42], [-1.5415001688454368, 2.6699566123163003, -3.5956940573069628e-40], [7.840964475224001e-41, 1.7998328770821474e-40, 35.24162928605226]]) forces = [[-1.02288830e-50 -2.34796115e-50 -4.59742555e-09] [ 1.55748737e-50 3.57509204e-50 7.00020930e-09] [ 4.46885535e-51 1.02579125e-50 2.00855066e-09] [ 1.83632419e-50 4.21514045e-50 8.25345614e-09] [ 1.28170494e-50 2.94205476e-50 5.76069059e-09] [-1.48581797e-50 -3.41058048e-50 -6.67808742e-09] [ 1.71402665e-50 3.93441589e-50 7.70378339e-09] [ 1.07843837e-50 2.47547205e-50 4.84709828e-09] [-3.41965815e-51 -7.84956134e-51 -1.53698343e-09] [ 1.60665269e-50 3.68794724e-50 7.22118543e-09] [-8.32377311e-51 -1.91065787e-50 -3.74116382e-09] [-7.68520712e-51 -1.76407998e-50 -3.45415696e-09] [-1.36053876e-50 -3.12301172e-50 -6.11501338e-09] [-1.86646637e-50 -4.28432950e-50 -8.38893177e-09] [ 6.21909661e-51 1.42754563e-50 2.79520584e-09] [ 1.40411423e-50 3.22303583e-50 6.31086561e-09] [-7.90821445e-51 -1.81526959e-50 -3.55438878e-09] [ 1.40323268e-50 3.22101231e-50 6.30690344e-09] [-8.07665710e-51 -1.85393430e-50 -3.63009622e-09] [ 2.05817391e-50 4.72437935e-50 9.25057142e-09] [ 8.33223882e-52 1.91260111e-51 3.74496878e-10] [-4.87807264e-51 -1.11972393e-50 -2.19247553e-09] [ 8.68166756e-51 1.99280978e-50 3.90202137e-09] [-1.32672198e-50 -3.04538791e-50 -5.96302208e-09] [-2.11584337e-50 -4.85675515e-50 -9.50976986e-09] [-3.41200166e-51 -7.83198647e-51 -1.53354218e-09] [-6.66286244e-51 -1.52940865e-50 -2.99465874e-09] [-1.74551467e-50 -4.00669421e-50 -7.84530796e-09]] stress = [ 4.69205033e-12 4.69205033e-12 -4.53738062e-11 7.92092868e-48 2.74608557e-48 1.02271002e-27] energy per atom = -6.411954566869775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0