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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 12:14:41 -266.189354 0.231812 BFGS: 1 12:14:41 -266.193503 0.213805 BFGS: 2 12:14:41 -266.197341 0.193505 BFGS: 3 12:14:41 -266.201445 0.175822 BFGS: 4 12:14:41 -266.210307 0.222645 BFGS: 5 12:14:41 -266.221081 0.247307 BFGS: 6 12:14:41 -266.231845 0.177589 BFGS: 7 12:14:41 -266.239554 0.102806 BFGS: 8 12:14:41 -266.242941 0.089024 BFGS: 9 12:14:41 -266.244505 0.063801 BFGS: 10 12:14:41 -266.245010 0.028635 BFGS: 11 12:14:41 -266.245155 0.017850 BFGS: 12 12:14:41 -266.245191 0.010342 BFGS: 13 12:14:41 -266.245213 0.007675 BFGS: 14 12:14:41 -266.245239 0.009216 BFGS: 15 12:14:41 -266.245266 0.009652 BFGS: 16 12:14:41 -266.245284 0.007066 BFGS: 17 12:14:41 -266.245289 0.004538 BFGS: 18 12:14:41 -266.245290 0.004341 BFGS: 19 12:14:41 -266.245291 0.004107 BFGS: 20 12:14:41 -266.245294 0.004000 BFGS: 21 12:14:41 -266.245299 0.006100 BFGS: 22 12:14:41 -266.245306 0.006387 BFGS: 23 12:14:41 -266.245312 0.003685 BFGS: 24 12:14:41 -266.245313 0.000886 BFGS: 25 12:14:42 -266.245313 0.000065 BFGS: 26 12:14:42 -266.245313 0.000033 BFGS: 27 12:14:42 -266.245313 0.000021 BFGS: 28 12:14:42 -266.245313 0.000009 BFGS: 29 12:14:42 -266.245313 0.000004 BFGS: 30 12:14:42 -266.245313 0.000002 BFGS: 31 12:14:42 -266.245313 0.000001 BFGS: 32 12:14:42 -266.245313 0.000000 BFGS: 33 12:14:42 -266.245313 0.000000 BFGS: 34 12:14:42 -266.245313 0.000000 BFGS: 35 12:14:42 -266.245313 0.000000 BFGS: 36 12:14:42 -266.245313 0.000000 BFGS: 37 12:14:42 -266.245313 0.000000 BFGS: 38 12:14:42 -266.245313 0.000000 BFGS: 39 12:14:42 -266.245313 0.000000 BFGS: 40 12:14:42 -266.245313 0.000000 BFGS: 41 12:14:43 -266.245313 0.000000 BFGS: 42 12:14:43 -266.245313 0.000000 BFGS: 43 12:14:43 -266.245313 0.000000 BFGS: 44 12:14:43 -266.245313 0.000000 BFGS: 45 12:14:43 -266.245313 0.000000 BFGS: 46 12:14:43 -266.245313 0.000000 BFGS: 47 12:14:43 -266.245313 0.000000 BFGS: 48 12:14:43 -266.245313 0.000000 BFGS: 49 12:14:43 -266.245313 0.000000 BFGS: 50 12:14:43 -266.245313 0.000000 BFGS: 51 12:14:44 -266.245313 0.000000 BFGS: 52 12:14:44 -266.245313 0.000000 BFGS: 53 12:14:44 -266.245313 0.000000 BFGS: 54 12:14:44 -266.245313 0.000000 BFGS: 55 12:14:44 -266.245313 0.000000 BFGS: 56 12:14:44 -266.245313 0.000000 BFGS: 57 12:14:44 -266.245313 0.000000 BFGS: 58 12:14:44 -266.245313 0.000000 BFGS: 59 12:14:44 -266.245313 0.000000 BFGS: 60 12:14:44 -266.245313 0.000000 BFGS: 61 12:14:45 -266.245313 0.000000 BFGS: 62 12:14:45 -266.245313 0.000000 BFGS: 63 12:14:45 -266.245313 0.000000 BFGS: 64 12:14:45 -266.245313 0.000000 BFGS: 65 12:14:45 -266.245313 0.000000 BFGS: 66 12:14:45 -266.245313 0.000000 BFGS: 67 12:14:45 -266.245313 0.000000 BFGS: 68 12:14:45 -266.245313 0.000000 BFGS: 69 12:14:45 -266.245313 0.000000 BFGS: 70 12:14:45 -266.245313 0.000000 BFGS: 71 12:14:45 -266.245313 0.000000 BFGS: 72 12:14:45 -266.245313 0.000000 BFGS: 73 12:14:45 -266.245313 0.000000 BFGS: 74 12:14:45 -266.245313 0.000000 BFGS: 75 12:14:45 -266.245313 0.000000 BFGS: 76 12:14:45 -266.245313 0.000000 BFGS: 77 12:14:45 -266.245313 0.000000 BFGS: 78 12:14:45 -266.245313 0.000000 BFGS: 79 12:14:45 -266.245313 0.000000 BFGS: 80 12:14:45 -266.245313 0.000000 BFGS: 81 12:14:45 -266.245313 0.000000 BFGS: 82 12:14:45 -266.245313 0.000000 BFGS: 83 12:14:45 -266.245313 0.000000 BFGS: 84 12:14:45 -266.245313 0.000000 BFGS: 85 12:14:45 -266.245313 0.000000 BFGS: 86 12:14:45 -266.245313 0.000000 Minimization converged after 86 steps. Maximum force component: 9.629182099827698e-09 eV/Angstrom Maximum stress component: 5.583055851766324e-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 5.83317781e-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 2.02365400e-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 5.95082566e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892090e-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 9.52365400e-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 4.76034947e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.082510379060336, -8.665839424332255e-19, -8.640455371560575e-18], [-1.541255189530168, 2.6695322956954586, 8.71018356708777e-18], [7.276347383201548e-17, 3.0823533576977787e-16, 52.85404288688832]]) forces = [[-4.23528901e-27 -1.79412233e-26 -3.07643568e-09] [-4.23528901e-27 -1.79412233e-26 -3.07643568e-09] [-4.23528901e-27 -1.79412233e-26 -3.07643568e-09] [-5.47395543e-27 -2.31883719e-26 -3.97618008e-09] [-5.47395543e-27 -2.31883719e-26 -3.97618008e-09] [-5.47395543e-27 -2.31883719e-26 -3.97618008e-09] [-1.16788835e-26 -4.94732368e-26 -8.48332515e-09] [-1.16788835e-26 -4.94732368e-26 -8.48332515e-09] [-1.16788835e-26 -4.94732368e-26 -8.48332515e-09] [ 1.21191881e-27 5.13384233e-27 8.80315432e-10] [ 1.21191881e-27 5.13384233e-27 8.80315432e-10] [ 1.21191881e-27 5.13384233e-27 8.80315432e-10] [ 7.37441459e-27 3.12389587e-26 5.35663849e-09] [ 7.37441459e-27 3.12389587e-26 5.35663849e-09] [ 7.37441459e-27 3.12389587e-26 5.35663849e-09] [ 1.01057461e-26 4.28092265e-26 7.34062721e-09] [ 1.01057461e-26 4.28092265e-26 7.34062721e-09] [ 1.01057461e-26 4.28092265e-26 7.34062721e-09] [ 1.08633991e-26 4.60187411e-26 7.89097237e-09] [ 1.08633991e-26 4.60187411e-26 7.89097237e-09] [ 1.08633991e-26 4.60187411e-26 7.89097237e-09] [-7.44871732e-28 -3.15537146e-27 -5.41061063e-10] [-7.44871732e-28 -3.15537146e-27 -5.41061063e-10] [-7.44871732e-28 -3.15537146e-27 -5.41061063e-10] [-8.81652176e-27 -3.73479083e-26 -6.40415850e-09] [-8.81652176e-27 -3.73479083e-26 -6.40415850e-09] [-8.81652176e-27 -3.73479083e-26 -6.40415850e-09] [-1.04969044e-26 -4.44662228e-26 -7.62475737e-09] [-1.04969044e-26 -4.44662228e-26 -7.62475737e-09] [-1.04969044e-26 -4.44662228e-26 -7.62475737e-09] [-1.00863012e-26 -4.27268555e-26 -7.32650280e-09] [-1.00863012e-26 -4.27268555e-26 -7.32650280e-09] [-1.00863012e-26 -4.27268555e-26 -7.32650280e-09] [ 4.20466834e-27 1.78115102e-26 3.05419339e-09] [ 4.20466834e-27 1.78115102e-26 3.05419339e-09] [ 4.20466834e-27 1.78115102e-26 3.05419339e-09] [ 4.51620808e-27 1.91312322e-26 3.28049010e-09] [ 4.51620808e-27 1.91312322e-26 3.28049010e-09] [ 4.51620808e-27 1.91312322e-26 3.28049010e-09] [ 1.32563698e-26 5.61556698e-26 9.62918210e-09] [ 1.32563698e-26 5.61556698e-26 9.62918210e-09] [ 1.32563698e-26 5.61556698e-26 9.62918210e-09]] stress = [ 9.76632440e-12 9.76632440e-12 -5.58305585e-11 8.58015675e-27 -1.49708365e-26 -2.66862733e-27] energy per atom = -6.339174124284173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0