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_ErhartAlbe_2005SiII_SiC__MO_408791041969_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 12:42:24 -240.834937 0.252785 BFGS: 1 12:42:24 -240.840827 0.228871 BFGS: 2 12:42:24 -240.844424 0.208617 BFGS: 3 12:42:25 -240.847812 0.193018 BFGS: 4 12:42:25 -240.855812 0.204309 BFGS: 5 12:42:25 -240.866472 0.230403 BFGS: 6 12:42:25 -240.877151 0.183741 BFGS: 7 12:42:25 -240.885809 0.098583 BFGS: 8 12:42:25 -240.887962 0.059891 BFGS: 9 12:42:26 -240.888375 0.027452 BFGS: 10 12:42:26 -240.888449 0.013776 BFGS: 11 12:42:26 -240.888486 0.010836 BFGS: 12 12:42:26 -240.888512 0.009604 BFGS: 13 12:42:26 -240.888529 0.009453 BFGS: 14 12:42:26 -240.888540 0.007115 BFGS: 15 12:42:26 -240.888547 0.006997 BFGS: 16 12:42:27 -240.888553 0.006873 BFGS: 17 12:42:27 -240.888560 0.007853 BFGS: 18 12:42:27 -240.888570 0.009559 BFGS: 19 12:42:27 -240.888582 0.008180 BFGS: 20 12:42:27 -240.888593 0.007253 BFGS: 21 12:42:27 -240.888600 0.005345 BFGS: 22 12:42:28 -240.888604 0.003503 BFGS: 23 12:42:28 -240.888607 0.003928 BFGS: 24 12:42:28 -240.888609 0.003753 BFGS: 25 12:42:28 -240.888611 0.003056 BFGS: 26 12:42:28 -240.888612 0.002286 BFGS: 27 12:42:28 -240.888613 0.001213 BFGS: 28 12:42:29 -240.888613 0.001028 BFGS: 29 12:42:29 -240.888613 0.000543 BFGS: 30 12:42:29 -240.888613 0.000362 BFGS: 31 12:42:29 -240.888613 0.000387 BFGS: 32 12:42:29 -240.888613 0.000395 BFGS: 33 12:42:30 -240.888613 0.000447 BFGS: 34 12:42:30 -240.888613 0.000340 BFGS: 35 12:42:30 -240.888613 0.000277 BFGS: 36 12:42:30 -240.888613 0.000207 BFGS: 37 12:42:30 -240.888613 0.000104 BFGS: 38 12:42:30 -240.888613 0.000054 BFGS: 39 12:42:31 -240.888613 0.000018 BFGS: 40 12:42:31 -240.888613 0.000012 BFGS: 41 12:42:31 -240.888613 0.000014 BFGS: 42 12:42:31 -240.888613 0.000021 BFGS: 43 12:42:31 -240.888613 0.000035 BFGS: 44 12:42:31 -240.888613 0.000046 BFGS: 45 12:42:32 -240.888613 0.000040 BFGS: 46 12:42:32 -240.888613 0.000019 BFGS: 47 12:42:32 -240.888613 0.000004 BFGS: 48 12:42:32 -240.888613 0.000001 BFGS: 49 12:42:32 -240.888613 0.000001 BFGS: 50 12:42:32 -240.888613 0.000000 BFGS: 51 12:42:33 -240.888613 0.000000 BFGS: 52 12:42:33 -240.888613 0.000000 BFGS: 53 12:42:33 -240.888613 0.000000 BFGS: 54 12:42:33 -240.888613 0.000000 BFGS: 55 12:42:33 -240.888613 0.000000 BFGS: 56 12:42:33 -240.888613 0.000000 BFGS: 57 12:42:33 -240.888613 0.000000 BFGS: 58 12:42:34 -240.888613 0.000000 BFGS: 59 12:42:34 -240.888613 0.000000 BFGS: 60 12:42:34 -240.888613 0.000000 BFGS: 61 12:42:34 -240.888613 0.000000 BFGS: 62 12:42:34 -240.888613 0.000000 BFGS: 63 12:42:34 -240.888613 0.000000 BFGS: 64 12:42:35 -240.888613 0.000000 BFGS: 65 12:42:35 -240.888613 0.000000 BFGS: 66 12:42:35 -240.888613 0.000000 BFGS: 67 12:42:35 -240.888613 0.000000 BFGS: 68 12:42:35 -240.888613 0.000000 BFGS: 69 12:42:35 -240.888613 0.000000 BFGS: 70 12:42:35 -240.888613 0.000000 BFGS: 71 12:42:36 -240.888613 0.000000 BFGS: 72 12:42:36 -240.888613 0.000000 BFGS: 73 12:42:36 -240.888613 0.000000 BFGS: 74 12:42:36 -240.888613 0.000000 BFGS: 75 12:42:36 -240.888613 0.000000 BFGS: 76 12:42:36 -240.888613 0.000000 BFGS: 77 12:42:37 -240.888613 0.000000 BFGS: 78 12:42:37 -240.888613 0.000000 BFGS: 79 12:42:37 -240.888613 0.000000 Minimization converged after 79 steps. Maximum force component: 9.18687395601303e-09 eV/Angstrom Maximum stress component: 8.727484660275967e-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] [0.00000000e+00 2.61116478e-35 1.44739474e-01] [5.44845936e-36 0.00000000e+00 2.50002632e-01] [2.81864279e-36 0.00000000e+00 4.60528947e-01] [4.48200078e-36 0.00000000e+00 6.18423684e-01] [0.00000000e+00 8.48217132e-36 9.34213158e-01] [0.00000000e+00 3.38814110e-35 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 3.05628531e-37 2.10528947e-01] [1.41597460e-36 0.00000000e+00 8.94739474e-01] [5.00172846e-36 0.00000000e+00 4.21055263e-01] [4.32709367e-37 0.00000000e+00 7.89476316e-01] [3.18182491e-37 5.64353518e-37 1.05265790e-01] [2.02248548e-38 0.00000000e+00 2.63165754e-06] [0.00000000e+00 1.35163435e-37 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([[3.082510384856507, -1.027580111467329e-18, -2.4487397517224406e-35], [-1.5412551924282536, 2.66953230071508, -4.897321060461164e-35], [-3.7990456553680435e-34, -1.096698725364635e-33, 47.820324608334666]]) forces = [[ 4.68437031e-44 1.35227197e-43 -5.89643108e-09] [-5.22720029e-44 -1.50897473e-43 6.57971599e-09] [ 4.34465086e-44 1.25420263e-43 -5.46881068e-09] [ 2.65856382e-44 7.67467364e-44 -3.34645583e-09] [-4.23213636e-44 -1.22172223e-43 5.32718353e-09] [-7.74506078e-45 -2.23582422e-44 9.74906211e-10] [ 2.02639328e-31 -1.75490806e-31 5.08509912e-09] [-2.16185347e-45 -6.24078297e-45 2.72122380e-10] [ 6.66276197e-44 1.92338898e-43 -8.38672312e-09] [ 3.24222924e-30 -2.80785289e-30 -4.80542911e-09] [-2.70302412e-44 -7.80302048e-44 3.40242004e-09] [-1.64215483e-44 -4.74053030e-44 2.06705536e-09] [-6.87423191e-45 -1.98443558e-44 8.65291000e-10] [-6.47991366e-44 -1.87060480e-43 8.15656359e-09] [ 6.49255529e-44 1.87425416e-43 -8.17247618e-09] [ 2.69119324e-44 7.76886739e-44 -3.38752797e-09] [-2.04891114e-44 -5.91474397e-44 2.57905813e-09] [ 1.42674887e-44 4.11870192e-44 -1.79591403e-09] [-2.48477400e-44 -7.17298165e-44 3.12769864e-09] [ 1.33049161e-44 3.84082894e-44 -1.67475062e-09] [-4.27999928e-44 -1.23553918e-43 5.38743078e-09] [-3.52917462e-45 -1.01879305e-44 4.44233345e-10] [ 6.15877953e-45 1.77790063e-44 -7.75233738e-10] [-5.58507135e-44 -1.61228403e-43 7.03018466e-09] [ 6.60595530e-44 1.90699018e-43 -8.31521796e-09] [-4.33435030e-44 -1.25122909e-43 5.45584489e-09] [-3.73987758e-44 -1.07961824e-43 4.70755490e-09] [ 3.00473102e-44 8.67398019e-44 -3.78219231e-09] [-3.07987278e-46 -8.89089749e-46 3.87677668e-11] [ 5.31900226e-44 1.53547589e-43 -6.69527134e-09] [-1.33052428e-44 -3.84092327e-44 1.67479175e-09] [-3.09717227e-44 -8.94083723e-44 3.89855234e-09] [ 4.50369556e-44 1.30011525e-43 -5.66900751e-09] [ 3.24222924e-30 -2.80785289e-30 2.83915716e-09] [ 3.43425722e-44 9.91392537e-44 -4.32285657e-09] [ 1.20371830e-44 3.47486303e-44 -1.51517526e-09] [ 4.04451987e-44 1.16756159e-43 -5.09102208e-09] [-7.29843511e-44 -2.10689347e-43 9.18687396e-09]] stress = [-1.25567535e-12 -1.25567535e-12 8.72748466e-12 1.53287286e-41 5.31002736e-42 -7.73615001e-29] energy per atom = -6.339174030311539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0