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 13:14:44 -268.834712 0.976764 BFGS: 1 13:14:44 -268.874989 0.949783 BFGS: 2 13:14:44 -269.003325 0.884644 BFGS: 3 13:14:44 -269.121587 0.847821 BFGS: 4 13:14:44 -269.234278 0.807639 BFGS: 5 13:14:45 -269.342393 0.765211 BFGS: 6 13:14:45 -269.445933 0.721095 BFGS: 7 13:14:45 -269.544569 0.675613 BFGS: 8 13:14:45 -269.637873 0.628972 BFGS: 9 13:14:46 -269.725415 0.581310 BFGS: 10 13:14:46 -269.806800 0.532724 BFGS: 11 13:14:46 -269.881676 0.483281 BFGS: 12 13:14:46 -269.949739 0.433028 BFGS: 13 13:14:46 -270.010721 0.387110 BFGS: 14 13:14:47 -270.064387 0.346002 BFGS: 15 13:14:47 -270.110529 0.301360 BFGS: 16 13:14:47 -270.148955 0.253503 BFGS: 17 13:14:47 -270.179486 0.202589 BFGS: 18 13:14:47 -270.201951 0.148590 BFGS: 19 13:14:47 -270.216182 0.091158 BFGS: 20 13:14:48 -270.222002 0.028963 BFGS: 21 13:14:48 -270.222170 0.014430 BFGS: 22 13:14:49 -270.222200 0.009977 BFGS: 23 13:14:49 -270.222252 0.006801 BFGS: 24 13:14:50 -270.222259 0.007475 BFGS: 25 13:14:50 -270.222269 0.008071 BFGS: 26 13:14:51 -270.222281 0.007867 BFGS: 27 13:14:51 -270.222293 0.006641 BFGS: 28 13:14:51 -270.222299 0.005388 BFGS: 29 13:14:51 -270.222302 0.004727 BFGS: 30 13:14:52 -270.222304 0.004357 BFGS: 31 13:14:52 -270.222308 0.004017 BFGS: 32 13:14:52 -270.222315 0.005965 BFGS: 33 13:14:52 -270.222323 0.007207 BFGS: 34 13:14:53 -270.222331 0.005695 BFGS: 35 13:14:53 -270.222335 0.002418 BFGS: 36 13:14:53 -270.222337 0.000455 BFGS: 37 13:14:53 -270.222337 0.000177 BFGS: 38 13:14:53 -270.222337 0.000069 BFGS: 39 13:14:53 -270.222337 0.000013 BFGS: 40 13:14:53 -270.222337 0.000006 BFGS: 41 13:14:54 -270.222337 0.000004 BFGS: 42 13:14:54 -270.222337 0.000001 BFGS: 43 13:14:54 -270.222337 0.000001 BFGS: 44 13:14:54 -270.222337 0.000001 BFGS: 45 13:14:55 -270.222337 0.000001 BFGS: 46 13:14:55 -270.222337 0.000000 BFGS: 47 13:14:55 -270.222337 0.000000 BFGS: 48 13:14:55 -270.222337 0.000000 BFGS: 49 13:14:55 -270.222337 0.000000 BFGS: 50 13:14:55 -270.222337 0.000000 BFGS: 51 13:14:55 -270.222337 0.000000 BFGS: 52 13:14:56 -270.222337 0.000000 BFGS: 53 13:14:56 -270.222337 0.000000 BFGS: 54 13:14:56 -270.222337 0.000000 BFGS: 55 13:14:56 -270.222337 0.000000 BFGS: 56 13:14:56 -270.222337 0.000000 BFGS: 57 13:14:56 -270.222337 0.000000 BFGS: 58 13:14:56 -270.222337 0.000000 BFGS: 59 13:14:57 -270.222337 0.000000 BFGS: 60 13:14:57 -270.222337 0.000000 BFGS: 61 13:14:58 -270.222337 0.000000 BFGS: 62 13:14:59 -270.222337 0.000000 BFGS: 63 13:15:00 -270.222337 0.000000 BFGS: 64 13:15:00 -270.222337 0.000000 BFGS: 65 13:15:00 -270.222337 0.000000 BFGS: 66 13:15:00 -270.222337 0.000000 BFGS: 67 13:15:00 -270.222337 0.000000 BFGS: 68 13:15:01 -270.222337 0.000000 BFGS: 69 13:15:01 -270.222337 0.000000 BFGS: 70 13:15:01 -270.222337 0.000000 BFGS: 71 13:15:02 -270.222337 0.000000 BFGS: 72 13:15:03 -270.222337 0.000000 BFGS: 73 13:15:03 -270.222337 0.000000 BFGS: 74 13:15:03 -270.222337 0.000000 BFGS: 75 13:15:03 -270.222337 0.000000 BFGS: 76 13:15:04 -270.222337 0.000000 BFGS: 77 13:15:04 -270.222337 0.000000 BFGS: 78 13:15:05 -270.222337 0.000000 BFGS: 79 13:15:05 -270.222337 0.000000 BFGS: 80 13:15:05 -270.222337 0.000000 BFGS: 81 13:15:05 -270.222337 0.000000 BFGS: 82 13:15:06 -270.222337 0.000000 BFGS: 83 13:15:06 -270.222337 0.000000 BFGS: 84 13:15:06 -270.222337 0.000000 BFGS: 85 13:15:06 -270.222337 0.000000 BFGS: 86 13:15:06 -270.222337 0.000000 BFGS: 87 13:15:07 -270.222337 0.000000 BFGS: 88 13:15:07 -270.222337 0.000000 BFGS: 89 13:15:07 -270.222337 0.000000 BFGS: 90 13:15:08 -270.222337 0.000000 BFGS: 91 13:15:08 -270.222337 0.000000 BFGS: 92 13:15:09 -270.222337 0.000000 BFGS: 93 13:15:09 -270.222337 0.000000 BFGS: 94 13:15:09 -270.222337 0.000000 BFGS: 95 13:15:09 -270.222337 0.000000 BFGS: 96 13:15:10 -270.222337 0.000000 BFGS: 97 13:15:10 -270.222337 0.000000 Minimization converged after 97 steps. Maximum force component: 1.0238779749964052e-08 eV/Angstrom Maximum stress component: 2.8178006144379635e-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([[3.026135526935577, -1.6871233589449167e-17, 9.697484328982128e-18], [-1.5130677634677885, 2.6207102416208183, 7.484430159992156e-16], [3.849346813113099e-16, 1.5158075536954004e-14, 51.88741553590753]]) forces = [[ 7.88911784e-27 3.10660094e-25 1.06341661e-09] [ 7.88911784e-27 3.10660094e-25 1.06341661e-09] [ 7.88911784e-27 3.10660094e-25 1.06341661e-09] [ 7.59595358e-26 2.99109423e-24 1.02387797e-08] [ 7.59600663e-26 2.99109423e-24 1.02387797e-08] [ 7.59600663e-26 2.99109377e-24 1.02387797e-08] [ 2.73762208e-26 1.07802919e-24 3.69018801e-09] [ 2.73762208e-26 1.07802919e-24 3.69018801e-09] [ 2.73762208e-26 1.07802919e-24 3.69018801e-09] [-1.16547622e-26 -4.58944788e-25 -1.57100806e-09] [-1.16547622e-26 -4.58944788e-25 -1.57100806e-09] [-1.16547622e-26 -4.58944788e-25 -1.57100806e-09] [-1.04524586e-26 -4.11631903e-25 -1.40905036e-09] [-1.04527238e-26 -4.11631903e-25 -1.40905036e-09] [-1.04524586e-26 -4.11631903e-25 -1.40905036e-09] [-4.81176356e-26 -1.89474826e-24 -6.48589182e-09] [-4.81181661e-26 -1.89474826e-24 -6.48589182e-09] [-4.81176356e-26 -1.89474826e-24 -6.48589182e-09] [-6.40299096e-26 -2.52138935e-24 -8.63093582e-09] [-6.40299096e-26 -2.52138935e-24 -8.63093582e-09] [-6.40299096e-26 -2.52138935e-24 -8.63093582e-09] [-4.20584487e-26 -1.65619045e-24 -5.66928445e-09] [-4.20584487e-26 -1.65619045e-24 -5.66928445e-09] [-4.20584487e-26 -1.65619045e-24 -5.66928445e-09] [ 7.14282394e-26 2.81270170e-24 9.62812496e-09] [ 7.14277089e-26 2.81270215e-24 9.62812496e-09] [ 7.14279742e-26 2.81270170e-24 9.62812496e-09] [ 6.50315618e-26 2.56081091e-24 8.76588239e-09] [ 6.50315618e-26 2.56081091e-24 8.76588239e-09] [ 6.50320923e-26 2.56081091e-24 8.76588239e-09] [ 5.94225358e-27 2.33995878e-25 8.00988313e-10] [ 5.94225358e-27 2.33995878e-25 8.00988313e-10] [ 5.94225358e-27 2.33995878e-25 8.00988313e-10] [ 8.26552600e-28 3.25482409e-26 1.11415469e-10] [ 8.26552600e-28 3.25482409e-26 1.11415469e-10] [ 8.26552600e-28 3.25482409e-26 1.11415469e-10] [-2.13224733e-26 -8.39642870e-25 -2.87417083e-09] [-2.13224733e-26 -8.39642870e-25 -2.87417083e-09] [-2.13224733e-26 -8.39642870e-25 -2.87417083e-09] [-5.68154056e-26 -2.23729441e-24 -7.65845402e-09] [-5.68154056e-26 -2.23729441e-24 -7.65845402e-09] [-5.68154056e-26 -2.23729441e-24 -7.65845402e-09]] stress = [-2.72279586e-11 -2.72279586e-11 2.81780061e-11 -2.10974216e-26 3.64019752e-26 -3.65506020e-27] energy per atom = -6.433865163222358 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0