element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 10:38:58 -268.834712 0.976764 BFGS: 1 10:38:58 -268.874989 0.949783 BFGS: 2 10:38:58 -269.003325 0.884644 BFGS: 3 10:38:58 -269.121587 0.847821 BFGS: 4 10:38:58 -269.234278 0.807639 BFGS: 5 10:38:58 -269.342393 0.765211 BFGS: 6 10:38:58 -269.445933 0.721095 BFGS: 7 10:38:58 -269.544569 0.675613 BFGS: 8 10:38:58 -269.637873 0.628972 BFGS: 9 10:38:58 -269.725415 0.581310 BFGS: 10 10:38:58 -269.806800 0.532724 BFGS: 11 10:38:59 -269.881676 0.483281 BFGS: 12 10:38:59 -269.949739 0.433028 BFGS: 13 10:38:59 -270.010721 0.387110 BFGS: 14 10:38:59 -270.064387 0.346002 BFGS: 15 10:38:59 -270.110529 0.301360 BFGS: 16 10:38:59 -270.148955 0.253503 BFGS: 17 10:38:59 -270.179486 0.202589 BFGS: 18 10:38:59 -270.201951 0.148590 BFGS: 19 10:38:59 -270.216182 0.091158 BFGS: 20 10:38:59 -270.222002 0.028963 BFGS: 21 10:38:59 -270.222170 0.014430 BFGS: 22 10:38:59 -270.222200 0.009977 BFGS: 23 10:38:59 -270.222252 0.006801 BFGS: 24 10:38:59 -270.222259 0.007475 BFGS: 25 10:38:59 -270.222269 0.008071 BFGS: 26 10:38:59 -270.222281 0.007867 BFGS: 27 10:38:59 -270.222293 0.006641 BFGS: 28 10:38:59 -270.222299 0.005388 BFGS: 29 10:39:00 -270.222302 0.004727 BFGS: 30 10:39:00 -270.222304 0.004357 BFGS: 31 10:39:00 -270.222308 0.004017 BFGS: 32 10:39:00 -270.222315 0.005965 BFGS: 33 10:39:00 -270.222323 0.007207 BFGS: 34 10:39:00 -270.222331 0.005695 BFGS: 35 10:39:00 -270.222335 0.002418 BFGS: 36 10:39:00 -270.222337 0.000455 BFGS: 37 10:39:00 -270.222337 0.000177 BFGS: 38 10:39:00 -270.222337 0.000069 BFGS: 39 10:39:00 -270.222337 0.000013 BFGS: 40 10:39:00 -270.222337 0.000006 BFGS: 41 10:39:01 -270.222337 0.000004 BFGS: 42 10:39:01 -270.222337 0.000001 BFGS: 43 10:39:01 -270.222337 0.000001 BFGS: 44 10:39:01 -270.222337 0.000001 BFGS: 45 10:39:01 -270.222337 0.000001 BFGS: 46 10:39:01 -270.222337 0.000000 BFGS: 47 10:39:01 -270.222337 0.000000 BFGS: 48 10:39:01 -270.222337 0.000000 BFGS: 49 10:39:01 -270.222337 0.000000 BFGS: 50 10:39:01 -270.222337 0.000000 BFGS: 51 10:39:01 -270.222337 0.000000 BFGS: 52 10:39:01 -270.222337 0.000000 BFGS: 53 10:39:01 -270.222337 0.000000 BFGS: 54 10:39:01 -270.222337 0.000000 BFGS: 55 10:39:01 -270.222337 0.000000 BFGS: 56 10:39:01 -270.222337 0.000000 BFGS: 57 10:39:01 -270.222337 0.000000 BFGS: 58 10:39:01 -270.222337 0.000000 BFGS: 59 10:39:01 -270.222337 0.000000 BFGS: 60 10:39:01 -270.222337 0.000000 BFGS: 61 10:39:01 -270.222337 0.000000 BFGS: 62 10:39:01 -270.222337 0.000000 BFGS: 63 10:39:01 -270.222337 0.000000 BFGS: 64 10:39:01 -270.222337 0.000000 BFGS: 65 10:39:01 -270.222337 0.000000 BFGS: 66 10:39:01 -270.222337 0.000000 BFGS: 67 10:39:01 -270.222337 0.000000 BFGS: 68 10:39:01 -270.222337 0.000000 BFGS: 69 10:39:01 -270.222337 0.000000 BFGS: 70 10:39:02 -270.222337 0.000000 BFGS: 71 10:39:02 -270.222337 0.000000 BFGS: 72 10:39:02 -270.222337 0.000000 BFGS: 73 10:39:02 -270.222337 0.000000 BFGS: 74 10:39:02 -270.222337 0.000000 BFGS: 75 10:39:02 -270.222337 0.000000 BFGS: 76 10:39:02 -270.222337 0.000000 BFGS: 77 10:39:02 -270.222337 0.000000 BFGS: 78 10:39:02 -270.222337 0.000000 BFGS: 79 10:39:02 -270.222337 0.000000 BFGS: 80 10:39:02 -270.222337 0.000000 BFGS: 81 10:39:02 -270.222337 0.000000 BFGS: 82 10:39:02 -270.222337 0.000000 BFGS: 83 10:39:02 -270.222337 0.000000 BFGS: 84 10:39:02 -270.222337 0.000000 BFGS: 85 10:39:02 -270.222337 0.000000 BFGS: 86 10:39:02 -270.222337 0.000000 BFGS: 87 10:39:02 -270.222337 0.000000 BFGS: 88 10:39:02 -270.222337 0.000000 BFGS: 89 10:39:02 -270.222337 0.000000 BFGS: 90 10:39:02 -270.222337 0.000000 BFGS: 91 10:39:02 -270.222337 0.000000 BFGS: 92 10:39:03 -270.222337 0.000000 BFGS: 93 10:39:03 -270.222337 0.000000 BFGS: 94 10:39:03 -270.222337 0.000000 BFGS: 95 10:39:03 -270.222337 0.000000 BFGS: 96 10:39:03 -270.222337 0.000000 BFGS: 97 10:39:03 -270.222337 0.000000 Minimization converged after 97 steps. Maximum force component: 1.023895146445852e-08 eV/Angstrom Maximum stress component: 2.8177357596457162e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317780e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365399e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082567e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892091e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365399e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225424e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034948e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.0261355269355765, -1.517868075777164e-17, 9.697484328985929e-18], [-1.5130677634677883, 2.6207102416208174, 7.48443015999211e-16], [3.8493468131137473e-16, 1.5158075536953998e-14, 51.887415535907564]]) forces = [[ 7.89486159e-27 3.10800876e-25 1.06390482e-09] [ 7.89539208e-27 3.10800417e-25 1.06390482e-09] [ 7.89486159e-27 3.10800876e-25 1.06390482e-09] [ 7.59586877e-26 2.99114531e-24 1.02389515e-08] [ 7.59597487e-26 2.99114531e-24 1.02389515e-08] [ 7.59597487e-26 2.99114531e-24 1.02389515e-08] [ 2.73705803e-26 1.07789247e-24 3.68971372e-09] [ 2.73705803e-26 1.07789247e-24 3.68971372e-09] [ 2.73705803e-26 1.07789247e-24 3.68971372e-09] [-1.16574847e-26 -4.59009298e-25 -1.57123203e-09] [-1.16580152e-26 -4.59009298e-25 -1.57123203e-09] [-1.16585457e-26 -4.59008838e-25 -1.57123203e-09] [-1.04548049e-26 -4.11692505e-25 -1.40925938e-09] [-1.04548049e-26 -4.11692505e-25 -1.40925938e-09] [-1.04548049e-26 -4.11692505e-25 -1.40925938e-09] [-4.81138948e-26 -1.89472905e-24 -6.48581662e-09] [-4.81138948e-26 -1.89472905e-24 -6.48581662e-09] [-4.81138948e-26 -1.89472905e-24 -6.48581662e-09] [-6.40297438e-26 -2.52138282e-24 -8.63091347e-09] [-6.40297438e-26 -2.52138282e-24 -8.63091347e-09] [-6.40297438e-26 -2.52138282e-24 -8.63091347e-09] [-4.20575950e-26 -1.65626312e-24 -5.66952692e-09] [-4.20581255e-26 -1.65626266e-24 -5.66952692e-09] [-4.20575950e-26 -1.65626312e-24 -5.66952692e-09] [ 7.14242332e-26 2.81256529e-24 9.62765645e-09] [ 7.14242332e-26 2.81256529e-24 9.62765645e-09] [ 7.14237027e-26 2.81256575e-24 9.62765645e-09] [ 6.50329763e-26 2.56086661e-24 8.76607305e-09] [ 6.50335067e-26 2.56086661e-24 8.76607305e-09] [ 6.50329763e-26 2.56086661e-24 8.76607305e-09] [ 5.94444219e-27 2.34103870e-25 8.01354834e-10] [ 5.94444219e-27 2.34103870e-25 8.01354834e-10] [ 5.94470744e-27 2.34103181e-25 8.01354834e-10] [ 8.28255946e-28 3.25935072e-26 1.11573565e-10] [ 8.28255946e-28 3.25939666e-26 1.11573565e-10] [ 8.28255946e-28 3.25935072e-26 1.11573565e-10] [-2.13210017e-26 -8.39584923e-25 -2.87397247e-09] [-2.13210017e-26 -8.39584923e-25 -2.87397247e-09] [-2.13210017e-26 -8.39584923e-25 -2.87397247e-09] [-5.68157844e-26 -2.23730933e-24 -7.65850509e-09] [-5.68157844e-26 -2.23730933e-24 -7.65850509e-09] [-5.68157844e-26 -2.23730933e-24 -7.65850509e-09]] stress = [-2.72301501e-11 -2.72301501e-11 2.81773576e-11 -2.10961127e-26 3.64011582e-26 5.19907703e-27] energy per atom = -6.433865163222335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0