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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 13:14:48 -268.833359 0.976736 BFGS: 1 13:14:48 -268.873634 0.949760 BFGS: 2 13:14:48 -269.001968 0.884623 BFGS: 3 13:14:49 -269.120228 0.847802 BFGS: 4 13:14:49 -269.232917 0.807625 BFGS: 5 13:14:49 -269.341031 0.765201 BFGS: 6 13:14:49 -269.444570 0.721090 BFGS: 7 13:14:49 -269.543205 0.675613 BFGS: 8 13:14:50 -269.636510 0.628978 BFGS: 9 13:14:50 -269.724053 0.581322 BFGS: 10 13:14:50 -269.805440 0.532742 BFGS: 11 13:14:51 -269.880319 0.483305 BFGS: 12 13:14:51 -269.948385 0.433060 BFGS: 13 13:14:52 -270.009372 0.387133 BFGS: 14 13:14:52 -270.063045 0.346034 BFGS: 15 13:14:53 -270.109195 0.301403 BFGS: 16 13:14:53 -270.147629 0.253556 BFGS: 17 13:14:53 -270.178169 0.202654 BFGS: 18 13:14:53 -270.200646 0.148667 BFGS: 19 13:14:53 -270.214890 0.091250 BFGS: 20 13:14:54 -270.220724 0.029076 BFGS: 21 13:14:54 -270.220895 0.014434 BFGS: 22 13:14:54 -270.220924 0.010004 BFGS: 23 13:14:54 -270.220976 0.006813 BFGS: 24 13:14:54 -270.220983 0.007478 BFGS: 25 13:14:54 -270.220994 0.008070 BFGS: 26 13:14:54 -270.221005 0.007855 BFGS: 27 13:14:55 -270.221018 0.006619 BFGS: 28 13:14:55 -270.221023 0.005375 BFGS: 29 13:14:55 -270.221026 0.004721 BFGS: 30 13:14:55 -270.221028 0.004355 BFGS: 31 13:14:55 -270.221033 0.004018 BFGS: 32 13:14:55 -270.221039 0.005991 BFGS: 33 13:14:55 -270.221047 0.007207 BFGS: 34 13:14:56 -270.221055 0.005664 BFGS: 35 13:14:56 -270.221060 0.002392 BFGS: 36 13:14:56 -270.221061 0.000444 BFGS: 37 13:14:57 -270.221061 0.000177 BFGS: 38 13:14:57 -270.221061 0.000068 BFGS: 39 13:14:57 -270.221061 0.000013 BFGS: 40 13:14:57 -270.221061 0.000006 BFGS: 41 13:14:57 -270.221061 0.000003 BFGS: 42 13:14:58 -270.221061 0.000001 BFGS: 43 13:14:58 -270.221061 0.000001 BFGS: 44 13:14:58 -270.221061 0.000001 BFGS: 45 13:14:58 -270.221061 0.000001 BFGS: 46 13:14:58 -270.221061 0.000000 BFGS: 47 13:14:58 -270.221061 0.000000 BFGS: 48 13:14:58 -270.221061 0.000000 BFGS: 49 13:14:59 -270.221061 0.000000 BFGS: 50 13:14:59 -270.221061 0.000000 BFGS: 51 13:14:59 -270.221061 0.000000 BFGS: 52 13:14:59 -270.221061 0.000000 BFGS: 53 13:14:59 -270.221061 0.000000 BFGS: 54 13:14:59 -270.221061 0.000000 BFGS: 55 13:14:59 -270.221061 0.000000 BFGS: 56 13:15:00 -270.221061 0.000000 BFGS: 57 13:15:00 -270.221061 0.000000 BFGS: 58 13:15:00 -270.221061 0.000000 BFGS: 59 13:15:00 -270.221061 0.000000 BFGS: 60 13:15:00 -270.221061 0.000000 BFGS: 61 13:15:00 -270.221061 0.000000 BFGS: 62 13:15:00 -270.221061 0.000000 BFGS: 63 13:15:00 -270.221061 0.000000 BFGS: 64 13:15:00 -270.221061 0.000000 BFGS: 65 13:15:00 -270.221061 0.000000 BFGS: 66 13:15:00 -270.221061 0.000000 BFGS: 67 13:15:00 -270.221061 0.000000 BFGS: 68 13:15:01 -270.221061 0.000000 BFGS: 69 13:15:01 -270.221061 0.000000 BFGS: 70 13:15:01 -270.221061 0.000000 BFGS: 71 13:15:01 -270.221061 0.000000 BFGS: 72 13:15:01 -270.221061 0.000000 BFGS: 73 13:15:02 -270.221061 0.000000 BFGS: 74 13:15:02 -270.221061 0.000000 BFGS: 75 13:15:02 -270.221061 0.000000 BFGS: 76 13:15:02 -270.221061 0.000000 BFGS: 77 13:15:02 -270.221061 0.000000 BFGS: 78 13:15:02 -270.221061 0.000000 BFGS: 79 13:15:02 -270.221061 0.000000 BFGS: 80 13:15:02 -270.221061 0.000000 BFGS: 81 13:15:02 -270.221061 0.000000 BFGS: 82 13:15:03 -270.221061 0.000000 BFGS: 83 13:15:03 -270.221061 0.000000 BFGS: 84 13:15:04 -270.221061 0.000000 BFGS: 85 13:15:04 -270.221061 0.000000 BFGS: 86 13:15:04 -270.221061 0.000000 BFGS: 87 13:15:05 -270.221061 0.000000 BFGS: 88 13:15:05 -270.221061 0.000000 BFGS: 89 13:15:05 -270.221061 0.000000 BFGS: 90 13:15:06 -270.221061 0.000000 BFGS: 91 13:15:06 -270.221061 0.000000 BFGS: 92 13:15:06 -270.221061 0.000000 BFGS: 93 13:15:07 -270.221061 0.000000 BFGS: 94 13:15:07 -270.221061 0.000000 BFGS: 95 13:15:07 -270.221061 0.000000 BFGS: 96 13:15:07 -270.221061 0.000000 BFGS: 97 13:15:07 -270.221061 0.000000 Minimization converged after 97 steps. Maximum force component: 1.0228078578533587e-08 eV/Angstrom Maximum stress component: 2.769571865125439e-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([[3.0261292072459494, 1.252736379629795e-17, 1.3926093695305443e-18], [-1.5130646036229747, 2.6207047686090577, 7.56751095175433e-16], [2.421559264662798e-16, 1.5240571697269063e-14, 51.88730717578932]]) forces = [[ 4.92966456e-27 3.10258383e-25 1.05629056e-09] [ 4.92966456e-27 3.10258383e-25 1.05629056e-09] [ 4.92966456e-27 3.10258383e-25 1.05629056e-09] [ 4.77340217e-26 3.00423694e-24 1.02280786e-08] [ 4.77340217e-26 3.00423694e-24 1.02280786e-08] [ 4.77340217e-26 3.00423694e-24 1.02280786e-08] [ 1.70908603e-26 1.07564777e-24 3.66209793e-09] [ 1.70908603e-26 1.07564777e-24 3.66209793e-09] [ 1.70908603e-26 1.07564777e-24 3.66209793e-09] [-7.26911528e-27 -4.57496433e-25 -1.55757005e-09] [-7.26911528e-27 -4.57496433e-25 -1.55757005e-09] [-7.26911528e-27 -4.57496433e-25 -1.55757005e-09] [-6.60509728e-27 -4.15705121e-25 -1.41528938e-09] [-6.60509728e-27 -4.15705121e-25 -1.41528938e-09] [-6.60509728e-27 -4.15705121e-25 -1.41528938e-09] [-3.01346701e-26 -1.89658207e-24 -6.45701084e-09] [-3.01346038e-26 -1.89658207e-24 -6.45701084e-09] [-3.01346038e-26 -1.89658207e-24 -6.45701084e-09] [-4.02043683e-26 -2.53034302e-24 -8.61468243e-09] [-4.02043683e-26 -2.53034302e-24 -8.61468243e-09] [-4.02043683e-26 -2.53034302e-24 -8.61468243e-09] [-2.65085569e-26 -1.66836950e-24 -5.68004944e-09] [-2.65085569e-26 -1.66836950e-24 -5.68004944e-09] [-2.65085569e-26 -1.66836950e-24 -5.68004944e-09] [ 4.49230379e-26 2.82733047e-24 9.62579104e-09] [ 4.49231705e-26 2.82733035e-24 9.62579104e-09] [ 4.49231705e-26 2.82733035e-24 9.62579104e-09] [ 4.07758208e-26 2.56630854e-24 8.73712889e-09] [ 4.07758208e-26 2.56630854e-24 8.73712889e-09] [ 4.07758208e-26 2.56630854e-24 8.73712889e-09] [ 3.69068458e-27 2.32280679e-25 7.90811472e-10] [ 3.69068458e-27 2.32280679e-25 7.90811472e-10] [ 3.69068458e-27 2.32280679e-25 7.90811472e-10] [ 5.60099226e-28 3.52509746e-26 1.20013749e-10] [ 5.60099226e-28 3.52509746e-26 1.20013749e-10] [ 5.60165536e-28 3.52509746e-26 1.20013749e-10] [-1.34316049e-26 -8.45345147e-25 -2.87802086e-09] [-1.34316049e-26 -8.45345147e-25 -2.87802086e-09] [-1.34315717e-26 -8.45345147e-25 -2.87802086e-09] [-3.55509727e-26 -2.23747218e-24 -7.61758866e-09] [-3.55509727e-26 -2.23747218e-24 -7.61758866e-09] [-3.55509892e-26 -2.23747218e-24 -7.61758866e-09]] stress = [-2.70202658e-11 -2.70202658e-11 2.76957187e-11 -1.19939264e-26 2.07692803e-26 3.65704382e-27] energy per atom = -6.43383478753399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0