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 11:41:08 -233.842823 0.595572 BFGS: 1 11:41:09 -233.858692 0.572468 BFGS: 2 11:41:09 -233.916757 0.482142 BFGS: 3 11:41:09 -233.962196 0.505772 BFGS: 4 11:41:09 -234.008314 0.593730 BFGS: 5 11:41:09 -234.055228 0.616802 BFGS: 6 11:41:09 -234.101280 0.595088 BFGS: 7 11:41:09 -234.144546 0.540492 BFGS: 8 11:41:09 -234.183126 0.460804 BFGS: 9 11:41:09 -234.215253 0.365398 BFGS: 10 11:41:09 -234.239301 0.255031 BFGS: 11 11:41:09 -234.253683 0.126066 BFGS: 12 11:41:09 -234.257032 0.022847 BFGS: 13 11:41:09 -234.257138 0.014516 BFGS: 14 11:41:09 -234.257223 0.008822 BFGS: 15 11:41:09 -234.257232 0.008772 BFGS: 16 11:41:09 -234.257257 0.007353 BFGS: 17 11:41:09 -234.257261 0.006802 BFGS: 18 11:41:09 -234.257266 0.006064 BFGS: 19 11:41:09 -234.257271 0.005566 BFGS: 20 11:41:09 -234.257278 0.005164 BFGS: 21 11:41:09 -234.257286 0.006888 BFGS: 22 11:41:09 -234.257294 0.006125 BFGS: 23 11:41:10 -234.257300 0.004203 BFGS: 24 11:41:10 -234.257303 0.002804 BFGS: 25 11:41:10 -234.257305 0.002922 BFGS: 26 11:41:10 -234.257306 0.003390 BFGS: 27 11:41:10 -234.257308 0.002646 BFGS: 28 11:41:10 -234.257308 0.001248 BFGS: 29 11:41:10 -234.257309 0.001145 BFGS: 30 11:41:10 -234.257309 0.000856 BFGS: 31 11:41:10 -234.257309 0.000528 BFGS: 32 11:41:10 -234.257309 0.000395 BFGS: 33 11:41:10 -234.257309 0.000259 BFGS: 34 11:41:10 -234.257309 0.000272 BFGS: 35 11:41:10 -234.257309 0.000302 BFGS: 36 11:41:10 -234.257309 0.000333 BFGS: 37 11:41:10 -234.257309 0.000254 BFGS: 38 11:41:10 -234.257309 0.000119 BFGS: 39 11:41:10 -234.257309 0.000109 BFGS: 40 11:41:10 -234.257309 0.000060 BFGS: 41 11:41:10 -234.257309 0.000027 BFGS: 42 11:41:10 -234.257309 0.000018 BFGS: 43 11:41:10 -234.257309 0.000020 BFGS: 44 11:41:10 -234.257309 0.000026 BFGS: 45 11:41:10 -234.257309 0.000038 BFGS: 46 11:41:10 -234.257309 0.000050 BFGS: 47 11:41:10 -234.257309 0.000045 BFGS: 48 11:41:10 -234.257309 0.000023 BFGS: 49 11:41:10 -234.257309 0.000006 BFGS: 50 11:41:10 -234.257309 0.000001 BFGS: 51 11:41:10 -234.257309 0.000001 BFGS: 52 11:41:10 -234.257309 0.000000 BFGS: 53 11:41:11 -234.257309 0.000000 BFGS: 54 11:41:11 -234.257309 0.000000 BFGS: 55 11:41:11 -234.257309 0.000000 BFGS: 56 11:41:11 -234.257309 0.000000 BFGS: 57 11:41:11 -234.257309 0.000000 BFGS: 58 11:41:11 -234.257309 0.000000 BFGS: 59 11:41:11 -234.257309 0.000000 BFGS: 60 11:41:11 -234.257309 0.000000 BFGS: 61 11:41:11 -234.257309 0.000000 BFGS: 62 11:41:11 -234.257309 0.000000 BFGS: 63 11:41:11 -234.257309 0.000000 BFGS: 64 11:41:11 -234.257309 0.000000 BFGS: 65 11:41:11 -234.257309 0.000000 BFGS: 66 11:41:11 -234.257309 0.000000 BFGS: 67 11:41:11 -234.257309 0.000000 BFGS: 68 11:41:11 -234.257309 0.000000 BFGS: 69 11:41:11 -234.257309 0.000000 BFGS: 70 11:41:11 -234.257309 0.000000 BFGS: 71 11:41:11 -234.257309 0.000000 Minimization converged after 71 steps. Maximum force component: 9.875617767995948e-09 eV/Angstrom Maximum stress component: 8.112852601311151e-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 = [[0.00000000e+00 0.00000000e+00 3.94763159e-02] [1.29408053e-34 0.00000000e+00 1.44739474e-01] [0.00000000e+00 1.34790736e-36 2.50002632e-01] [0.00000000e+00 1.40275965e-35 4.60528947e-01] [4.22372492e-37 0.00000000e+00 6.18423684e-01] [0.00000000e+00 2.47990122e-35 9.34213158e-01] [3.13492711e-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 4.40981258e-36 2.10528947e-01] [0.00000000e+00 3.37220492e-36 8.94739474e-01] [2.43755992e-36 0.00000000e+00 4.21055263e-01] [0.00000000e+00 2.02602115e-36 7.89476316e-01] [1.59125899e-36 0.00000000e+00 1.05265790e-01] [0.00000000e+00 4.39339483e-36 2.63165987e-06] [0.00000000e+00 1.46642729e-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([[3.055450606152401, 8.567074190544615e-19, 3.3093795629692267e-38], [-1.5277253030762006, 2.6460978449365373, 6.348349467307839e-38], [5.134279887554278e-37, 1.4760101233500414e-36, 47.400534489126166]]) forces = [[-7.14628424e-47 -2.05442401e-46 -6.59756967e-09] [ 7.69388798e-47 2.21184992e-46 7.10312664e-09] [-7.96239960e-47 -2.28904202e-46 -7.35102108e-09] [-5.95867607e-47 -1.71300872e-46 -5.50114986e-09] [ 7.98576653e-47 2.29575958e-46 7.37259383e-09] [-7.78072966e-48 -2.23681529e-47 -7.18330034e-10] [ 2.00860461e-31 1.68440377e-46 5.40747941e-09] [ 1.00995218e-47 2.90342497e-47 9.32404820e-10] [-1.06969650e-46 -3.07517878e-46 -9.87561777e-09] [-6.00466015e-47 -1.72622829e-46 -5.54360313e-09] [ 3.02239347e-47 8.68881997e-47 2.79032443e-09] [ 5.26067767e-47 1.51234714e-46 4.85674601e-09] [-6.94961863e-48 -1.99788630e-47 -6.41600467e-10] [ 1.00461546e-46 2.88808290e-46 9.27477874e-09] [-9.44348772e-47 -2.71482735e-46 -8.71838651e-09] [-6.67251446e-47 -1.91822400e-46 -6.16017745e-09] [ 3.22109207e-47 9.26004155e-47 2.97376632e-09] [-1.31976895e-47 -3.79409065e-47 -1.21843287e-09] [ 5.59303075e-47 1.60789248e-46 5.16357995e-09] [-3.29816879e-47 -9.48162281e-47 -3.04492484e-09] [ 6.79467237e-47 1.95334213e-46 6.27295568e-09] [-6.60176209e-48 -1.89788401e-47 -6.09485767e-10] [-4.63181259e-48 -1.33156011e-47 -4.27616720e-10] [ 9.28310718e-47 2.66872093e-46 8.57032051e-09] [-9.24197625e-47 -2.65689655e-46 -8.53234775e-09] [ 7.18119997e-47 2.06446163e-46 6.62980446e-09] [ 6.78290049e-47 1.94995793e-46 6.26208768e-09] [-5.81047703e-47 -1.67040424e-46 -5.36433001e-09] [-2.35759449e-47 -6.77764635e-47 -2.17657084e-09] [-7.77201036e-47 -2.23430865e-46 -7.17525053e-09] [ 3.44238098e-47 9.89620605e-47 3.17806395e-09] [ 4.22384624e-47 1.21427736e-46 3.89952581e-09] [-5.95350490e-47 -1.71152210e-46 -5.49637574e-09] [ 6.08661629e-47 1.74978915e-46 5.61926641e-09] [-6.23914778e-47 -1.79363912e-46 -5.76008605e-09] [-1.00555138e-47 -2.89077350e-47 -9.28341931e-10] [-1.60688369e-30 1.39160209e-30 -3.95712949e-09] [ 1.02809374e-46 2.95557858e-46 9.49153411e-09]] stress = [ 7.93692510e-13 7.93692510e-13 8.11285260e-12 -1.94316560e-44 -6.73132600e-45 1.19915687e-28] energy per atom = -6.164666030249221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0