element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 11:49:04 -233.842823 0.595572 BFGS: 1 11:49:04 -233.858692 0.572468 BFGS: 2 11:49:04 -233.916757 0.482142 BFGS: 3 11:49:04 -233.962196 0.505772 BFGS: 4 11:49:04 -234.008314 0.593730 BFGS: 5 11:49:04 -234.055228 0.616802 BFGS: 6 11:49:04 -234.101280 0.595088 BFGS: 7 11:49:04 -234.144546 0.540492 BFGS: 8 11:49:04 -234.183126 0.460804 BFGS: 9 11:49:04 -234.215253 0.365398 BFGS: 10 11:49:04 -234.239301 0.255031 BFGS: 11 11:49:04 -234.253683 0.126066 BFGS: 12 11:49:04 -234.257032 0.022847 BFGS: 13 11:49:04 -234.257138 0.014516 BFGS: 14 11:49:04 -234.257223 0.008822 BFGS: 15 11:49:04 -234.257232 0.008772 BFGS: 16 11:49:04 -234.257257 0.007353 BFGS: 17 11:49:04 -234.257261 0.006802 BFGS: 18 11:49:04 -234.257266 0.006064 BFGS: 19 11:49:04 -234.257271 0.005566 BFGS: 20 11:49:04 -234.257278 0.005164 BFGS: 21 11:49:05 -234.257286 0.006888 BFGS: 22 11:49:05 -234.257294 0.006125 BFGS: 23 11:49:05 -234.257300 0.004203 BFGS: 24 11:49:05 -234.257303 0.002804 BFGS: 25 11:49:05 -234.257305 0.002922 BFGS: 26 11:49:05 -234.257306 0.003390 BFGS: 27 11:49:05 -234.257308 0.002646 BFGS: 28 11:49:05 -234.257308 0.001248 BFGS: 29 11:49:05 -234.257309 0.001145 BFGS: 30 11:49:05 -234.257309 0.000856 BFGS: 31 11:49:05 -234.257309 0.000528 BFGS: 32 11:49:05 -234.257309 0.000395 BFGS: 33 11:49:05 -234.257309 0.000259 BFGS: 34 11:49:05 -234.257309 0.000272 BFGS: 35 11:49:05 -234.257309 0.000302 BFGS: 36 11:49:05 -234.257309 0.000333 BFGS: 37 11:49:05 -234.257309 0.000254 BFGS: 38 11:49:05 -234.257309 0.000119 BFGS: 39 11:49:05 -234.257309 0.000109 BFGS: 40 11:49:05 -234.257309 0.000060 BFGS: 41 11:49:05 -234.257309 0.000027 BFGS: 42 11:49:05 -234.257309 0.000018 BFGS: 43 11:49:05 -234.257309 0.000020 BFGS: 44 11:49:05 -234.257309 0.000026 BFGS: 45 11:49:05 -234.257309 0.000038 BFGS: 46 11:49:05 -234.257309 0.000050 BFGS: 47 11:49:05 -234.257309 0.000045 BFGS: 48 11:49:05 -234.257309 0.000023 BFGS: 49 11:49:05 -234.257309 0.000006 BFGS: 50 11:49:05 -234.257309 0.000001 BFGS: 51 11:49:05 -234.257309 0.000001 BFGS: 52 11:49:05 -234.257309 0.000000 BFGS: 53 11:49:05 -234.257309 0.000000 BFGS: 54 11:49:05 -234.257309 0.000000 BFGS: 55 11:49:05 -234.257309 0.000000 BFGS: 56 11:49:05 -234.257309 0.000000 BFGS: 57 11:49:05 -234.257309 0.000000 BFGS: 58 11:49:05 -234.257309 0.000000 BFGS: 59 11:49:05 -234.257309 0.000000 BFGS: 60 11:49:05 -234.257309 0.000000 BFGS: 61 11:49:05 -234.257309 0.000000 BFGS: 62 11:49:05 -234.257309 0.000000 BFGS: 63 11:49:05 -234.257309 0.000000 BFGS: 64 11:49:05 -234.257309 0.000000 BFGS: 65 11:49:05 -234.257309 0.000000 BFGS: 66 11:49:05 -234.257309 0.000000 BFGS: 67 11:49:05 -234.257309 0.000000 BFGS: 68 11:49:05 -234.257309 0.000000 BFGS: 69 11:49:05 -234.257309 0.000000 BFGS: 70 11:49:05 -234.257309 0.000000 BFGS: 71 11:49:05 -234.257309 0.000000 Minimization converged after 71 steps. Maximum force component: 9.875686254878781e-09 eV/Angstrom Maximum stress component: 8.109964889469116e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.93205142e-50 6.46449797e-50 3.94763159e-02] [1.44514154e-38 0.00000000e+00 1.44739474e-01] [6.01693687e-36 0.00000000e+00 2.50002632e-01] [0.00000000e+00 1.26541924e-35 4.60528947e-01] [0.00000000e+00 1.88081009e-37 6.18423684e-01] [0.00000000e+00 4.77740400e-36 9.34213158e-01] [5.12469619e-36 0.00000000e+00 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [0.00000000e+00 2.04645359e-36 2.10528947e-01] [1.58373183e-36 0.00000000e+00 8.94739474e-01] [2.29484840e-36 0.00000000e+00 4.21055263e-01] [0.00000000e+00 2.57158522e-38 7.89476316e-01] [0.00000000e+00 4.17447718e-36 1.05265790e-01] [0.00000000e+00 3.61564049e-36 2.63165988e-06] [0.00000000e+00 3.91829920e-36 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.0554506061523976, 1.3250422560615048e-18, 1.5798631775157449e-34], [-1.5277253030761988, 2.6460978449365387, 3.159723062257836e-34], [2.4510517431524138e-33, 7.075575149217094e-33, 47.40053448912614]]) forces = [[-3.41140859e-43 -9.84788588e-43 -6.59727364e-09] [ 3.67308156e-43 1.06032705e-42 7.10331920e-09] [-3.80108988e-43 -1.09727986e-42 -7.35087263e-09] [-8.03441844e-31 6.95801047e-31 -5.50109153e-09] [-1.60688369e-30 1.39160209e-30 7.37269593e-09] [-3.71705155e-44 -1.07302009e-43 -7.18835214e-10] [ 1.00430230e-31 8.07116932e-43 5.40701937e-09] [-8.03441844e-31 6.95801047e-31 9.32435434e-10] [-1.60688369e-30 1.39160209e-30 -9.87568625e-09] [-2.86666811e-43 -8.27535595e-43 -5.54380791e-09] [ 1.44287503e-43 4.16522040e-43 2.79035511e-09] [ 2.51144715e-43 7.24992163e-43 4.85685125e-09] [-1.60688369e-30 1.39160209e-30 -6.41471515e-10] [ 4.79574319e-43 1.38441146e-42 9.27441826e-09] [ 1.60688369e-30 -1.39160209e-30 -8.71846956e-09] [-3.18542981e-43 -9.19554150e-43 -6.16025655e-09] [ 1.53769294e-43 4.43893607e-43 2.97372210e-09] [-6.29893698e-44 -1.81834603e-43 -1.21814230e-09] [ 5.02151152e-32 7.70777479e-43 5.16357507e-09] [-1.60688369e-30 1.39160209e-30 -3.04475836e-09] [ 3.24388934e-43 9.36429958e-43 6.27331059e-09] [-3.15174666e-44 -9.09830663e-44 -6.09511719e-10] [-1.60688369e-30 1.39160209e-30 -4.27003655e-10] [ 4.43154796e-43 1.27927738e-42 8.57010637e-09] [-1.60688369e-30 1.39160209e-30 -8.53307644e-09] [ 3.42821888e-43 9.89641298e-43 6.62978281e-09] [ 3.23811013e-43 9.34761643e-43 6.26213426e-09] [-2.77387905e-43 -8.00749709e-43 -5.36436451e-09] [-1.12546595e-43 -3.24893954e-43 -2.17652230e-09] [-3.71044902e-43 -1.07111410e-42 -7.17558360e-09] [ 1.64335542e-43 4.74395728e-43 3.17806123e-09] [-1.60688369e-30 1.39160209e-30 3.89954383e-09] [-2.84218931e-43 -8.20469177e-43 -5.49646872e-09] [ 2.90578258e-43 8.38826967e-43 5.61945082e-09] [-2.97852038e-43 -8.59824558e-43 -5.76011741e-09] [-4.80035839e-44 -1.38574376e-43 -9.28334354e-10] [-2.04614864e-43 -5.90672088e-43 -3.95701721e-09] [ 5.02151152e-32 1.41687360e-42 9.49188775e-09]] stress = [ 7.90379521e-13 7.90379521e-13 8.10996489e-12 -9.27138453e-41 -3.21170181e-41 1.63191263e-28] energy per atom = -6.164666030249212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0