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: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== 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 12:40:51 -127.295337 0.765329 BFGS: 1 12:40:51 -127.329836 0.371089 BFGS: 2 12:40:51 -127.336846 0.350533 BFGS: 3 12:40:52 -127.357038 0.255996 BFGS: 4 12:40:52 -127.364089 0.226323 BFGS: 5 12:40:52 -127.381943 0.247600 BFGS: 6 12:40:52 -127.395486 0.246104 BFGS: 7 12:40:52 -127.401476 0.144140 BFGS: 8 12:40:52 -127.403618 0.105326 BFGS: 9 12:40:52 -127.404415 0.080777 BFGS: 10 12:40:52 -127.404976 0.061268 BFGS: 11 12:40:52 -127.405292 0.055345 BFGS: 12 12:40:52 -127.405512 0.049504 BFGS: 13 12:40:52 -127.405750 0.042011 BFGS: 14 12:40:52 -127.405997 0.033319 BFGS: 15 12:40:53 -127.406176 0.026960 BFGS: 16 12:40:53 -127.406294 0.027300 BFGS: 17 12:40:53 -127.406404 0.029569 BFGS: 18 12:40:53 -127.406515 0.026019 BFGS: 19 12:40:53 -127.406583 0.016733 BFGS: 20 12:40:53 -127.406600 0.005206 BFGS: 21 12:40:53 -127.406602 0.001834 BFGS: 22 12:40:53 -127.406602 0.000901 BFGS: 23 12:40:53 -127.406602 0.000567 BFGS: 24 12:40:53 -127.406602 0.000386 BFGS: 25 12:40:53 -127.406602 0.000238 BFGS: 26 12:40:53 -127.406602 0.000106 BFGS: 27 12:40:54 -127.406602 0.000044 BFGS: 28 12:40:54 -127.406602 0.000054 BFGS: 29 12:40:54 -127.406602 0.000065 BFGS: 30 12:40:54 -127.406602 0.000060 BFGS: 31 12:40:54 -127.406602 0.000045 BFGS: 32 12:40:54 -127.406602 0.000027 BFGS: 33 12:40:54 -127.406602 0.000018 BFGS: 34 12:40:54 -127.406602 0.000017 BFGS: 35 12:40:54 -127.406602 0.000018 BFGS: 36 12:40:54 -127.406602 0.000013 BFGS: 37 12:40:54 -127.406602 0.000006 BFGS: 38 12:40:54 -127.406602 0.000002 BFGS: 39 12:40:55 -127.406602 0.000001 BFGS: 40 12:40:55 -127.406602 0.000001 BFGS: 41 12:40:55 -127.406602 0.000001 BFGS: 42 12:40:55 -127.406602 0.000000 BFGS: 43 12:40:55 -127.406602 0.000000 BFGS: 44 12:40:55 -127.406602 0.000000 BFGS: 45 12:40:55 -127.406602 0.000000 BFGS: 46 12:40:55 -127.406602 0.000000 BFGS: 47 12:40:55 -127.406602 0.000000 BFGS: 48 12:40:55 -127.406602 0.000000 BFGS: 49 12:40:55 -127.406602 0.000000 BFGS: 50 12:40:55 -127.406602 0.000000 BFGS: 51 12:40:56 -127.406602 0.000000 BFGS: 52 12:40:56 -127.406602 0.000000 BFGS: 53 12:40:56 -127.406602 0.000000 BFGS: 54 12:40:56 -127.406602 0.000000 BFGS: 55 12:40:56 -127.406602 0.000000 BFGS: 56 12:40:56 -127.406602 0.000000 BFGS: 57 12:40:56 -127.406602 0.000000 BFGS: 58 12:40:56 -127.406602 0.000000 BFGS: 59 12:40:56 -127.406602 0.000000 BFGS: 60 12:40:56 -127.406602 0.000000 BFGS: 61 12:40:56 -127.406602 0.000000 BFGS: 62 12:40:56 -127.406602 0.000000 BFGS: 63 12:40:57 -127.406602 0.000000 BFGS: 64 12:40:57 -127.406602 0.000000 BFGS: 65 12:40:57 -127.406602 0.000000 BFGS: 66 12:40:57 -127.406602 0.000000 BFGS: 67 12:40:57 -127.406602 0.000000 BFGS: 68 12:40:57 -127.406602 0.000000 BFGS: 69 12:40:57 -127.406602 0.000000 BFGS: 70 12:40:57 -127.406602 0.000000 BFGS: 71 12:40:57 -127.406602 0.000000 BFGS: 72 12:40:57 -127.406602 0.000000 BFGS: 73 12:40:57 -127.406602 0.000000 BFGS: 74 12:40:57 -127.406602 0.000000 BFGS: 75 12:40:58 -127.406602 0.000000 BFGS: 76 12:40:58 -127.406602 0.000000 BFGS: 77 12:40:58 -127.406602 0.000000 BFGS: 78 12:40:58 -127.406602 0.000000 BFGS: 79 12:40:58 -127.406602 0.000000 BFGS: 80 12:40:58 -127.406602 0.000000 BFGS: 81 12:40:58 -127.406602 0.000000 BFGS: 82 12:40:58 -127.406602 0.000000 BFGS: 83 12:40:58 -127.406602 0.000000 BFGS: 84 12:40:58 -127.406602 0.000000 BFGS: 85 12:40:58 -127.406602 0.000000 BFGS: 86 12:40:58 -127.406602 0.000000 BFGS: 87 12:40:59 -127.406602 0.000000 BFGS: 88 12:40:59 -127.406602 0.000000 BFGS: 89 12:40:59 -127.406602 0.000000 BFGS: 90 12:40:59 -127.406602 0.000000 BFGS: 91 12:40:59 -127.406602 0.000000 BFGS: 92 12:40:59 -127.406602 0.000000 BFGS: 93 12:40:59 -127.406602 0.000000 BFGS: 94 12:40:59 -127.406602 0.000000 BFGS: 95 12:40:59 -127.406602 0.000000 BFGS: 96 12:40:59 -127.406602 0.000000 BFGS: 97 12:40:59 -127.406602 0.000000 BFGS: 98 12:40:59 -127.406602 0.000000 BFGS: 99 12:40:59 -127.406602 0.000000 BFGS: 100 12:41:00 -127.406602 0.000000 BFGS: 101 12:41:00 -127.406602 0.000000 BFGS: 102 12:41:00 -127.406602 0.000000 BFGS: 103 12:41:00 -127.406602 0.000000 BFGS: 104 12:41:00 -127.406602 0.000000 BFGS: 105 12:41:00 -127.406602 0.000000 BFGS: 106 12:41:00 -127.406602 0.000000 BFGS: 107 12:41:00 -127.406602 0.000000 BFGS: 108 12:41:00 -127.406602 0.000000 BFGS: 109 12:41:00 -127.406602 0.000000 BFGS: 110 12:41:00 -127.406602 0.000000 BFGS: 111 12:41:00 -127.406602 0.000000 BFGS: 112 12:41:00 -127.406602 0.000000 BFGS: 113 12:41:01 -127.406602 0.000000 BFGS: 114 12:41:01 -127.406602 0.000000 BFGS: 115 12:41:01 -127.406602 0.000000 BFGS: 116 12:41:01 -127.406602 0.000000 BFGS: 117 12:41:01 -127.406602 0.000000 BFGS: 118 12:41:01 -127.406602 0.000000 BFGS: 119 12:41:01 -127.406602 0.000000 BFGS: 120 12:41:01 -127.406602 0.000000 BFGS: 121 12:41:01 -127.406602 0.000000 BFGS: 122 12:41:01 -127.406602 0.000000 BFGS: 123 12:41:01 -127.406602 0.000000 BFGS: 124 12:41:01 -127.406602 0.000000 BFGS: 125 12:41:01 -127.406602 0.000000 BFGS: 126 12:41:02 -127.406602 0.000000 BFGS: 127 12:41:02 -127.406602 0.000000 BFGS: 128 12:41:02 -127.406602 0.000000 BFGS: 129 12:41:02 -127.406602 0.000000 BFGS: 130 12:41:02 -127.406602 0.000000 BFGS: 131 12:41:02 -127.406602 0.000000 BFGS: 132 12:41:02 -127.406602 0.000000 BFGS: 133 12:41:02 -127.406602 0.000000 BFGS: 134 12:41:02 -127.406602 0.000000 BFGS: 135 12:41:02 -127.406602 0.000000 BFGS: 136 12:41:02 -127.406602 0.000000 BFGS: 137 12:41:02 -127.406602 0.000000 BFGS: 138 12:41:03 -127.406602 0.000000 BFGS: 139 12:41:03 -127.406602 0.000000 BFGS: 140 12:41:03 -127.406602 0.000000 Minimization converged after 140 steps. Maximum force component: 9.777634785157472e-09 eV/Angstrom Maximum stress component: 1.924876848864595e-10 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 = [[0.00000000e+00 0.00000000e+00 2.74034420e-01] [1.96650421e-36 0.00000000e+00 4.74399268e-01] [3.75372233e-36 0.00000000e+00 6.74761975e-01] [0.00000000e+00 1.04664217e-35 8.75187324e-01] [3.33333333e-01 6.66666667e-01 1.74824877e-01] [3.33333333e-01 6.66666667e-01 5.74790163e-01] [3.33333333e-01 6.66666667e-01 9.74397112e-01] [6.66666667e-01 3.33333333e-01 7.75147082e-01] [6.66666667e-01 3.33333333e-01 3.74431607e-01] [6.66666667e-01 3.33333333e-01 7.47885213e-02] [5.96992188e-37 0.00000000e+00 8.00854830e-01] [0.00000000e+00 7.68479432e-37 6.00490360e-01] [2.55254430e-36 0.00000000e+00 4.00128475e-01] [0.00000000e+00 1.12828708e-36 1.99907597e-01] [3.33333333e-01 6.66666667e-01 9.00270047e-01] [3.33333333e-01 6.66666667e-01 5.00273104e-01] [3.33333333e-01 6.66666667e-01 1.00492961e-01] [6.66666667e-01 3.33333333e-01 2.99914627e-01] [6.66666667e-01 3.33333333e-01 2.73591078e-04] [6.66666667e-01 3.33333333e-01 7.00632067e-01]] cellpar = Cell([[3.0650262210748505, -7.125654989617976e-19, 4.093621469516044e-40], [-1.5325131105374252, 2.6543905707162407, -2.7414735204203258e-37], [3.605875790690431e-39, 3.2167282971657445e-36, 25.448016610318323]]) forces = [[-1.00744973e-31 -1.99921708e-46 -1.58179569e-09] [ 9.05097517e-49 8.07419047e-46 6.38761233e-09] [-8.05959786e-31 6.97981649e-31 6.68935907e-09] [-2.43444179e-49 -2.17171590e-46 -1.71807679e-09] [-9.65018014e-49 -8.60872901e-46 -6.81049372e-09] [ 1.12879643e-48 1.00697629e-45 7.96633937e-09] [-1.00097665e-48 -8.92950866e-46 -7.06426728e-09] [ 4.85949367e-49 4.33505526e-46 3.42952677e-09] [-6.04469840e-31 6.97981649e-31 2.65118794e-09] [-1.38544929e-48 -1.23593107e-45 -9.77763479e-09] [ 8.05959786e-31 -6.97981649e-31 1.01973424e-09] [ 1.08047401e-48 9.63868840e-46 7.62530994e-09] [ 6.04469840e-31 -6.97981649e-31 4.57054489e-09] [-6.00405891e-49 -5.35609858e-46 -4.23728935e-09] [ 6.44767829e-30 -5.58385320e-30 -4.89151614e-09] [ 1.03038259e-48 9.19183310e-46 7.27179605e-09] [-1.20329547e-48 -1.07343536e-45 -8.49210702e-09] [ 2.01489947e-31 2.97128190e-47 2.35433117e-10] [-6.44767829e-30 5.58385320e-30 -8.74026940e-09] [ 8.05959786e-31 -6.97981649e-31 5.46660650e-09]] stress = [-8.36957036e-11 -8.36957036e-11 -1.92487685e-10 -2.04711830e-47 -3.83710706e-48 5.18407981e-27] energy per atom = -6.370330121645788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0