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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 12:42:07 -243.228178 0.994440 BFGS: 1 12:42:07 -243.270201 0.960880 BFGS: 2 12:42:07 -243.394084 0.879860 BFGS: 3 12:42:07 -243.505150 0.839027 BFGS: 4 12:42:07 -243.610724 0.796008 BFGS: 5 12:42:07 -243.712447 0.750140 BFGS: 6 12:42:07 -243.810389 0.702138 BFGS: 7 12:42:08 -243.904085 0.659828 BFGS: 8 12:42:08 -243.992886 0.652140 BFGS: 9 12:42:08 -244.076103 0.629098 BFGS: 10 12:42:08 -244.153075 0.593885 BFGS: 11 12:42:08 -244.223203 0.548893 BFGS: 12 12:42:08 -244.285958 0.495920 BFGS: 13 12:42:08 -244.340875 0.436305 BFGS: 14 12:42:08 -244.387550 0.371034 BFGS: 15 12:42:08 -244.425625 0.302494 BFGS: 16 12:42:09 -244.454779 0.229172 BFGS: 17 12:42:09 -244.474712 0.150716 BFGS: 18 12:42:09 -244.485127 0.066158 BFGS: 19 12:42:09 -244.486691 0.014090 BFGS: 20 12:42:09 -244.486708 0.010535 BFGS: 21 12:42:09 -244.486740 0.012045 BFGS: 22 12:42:09 -244.486746 0.012014 BFGS: 23 12:42:09 -244.486779 0.010159 BFGS: 24 12:42:10 -244.486792 0.008385 BFGS: 25 12:42:10 -244.486804 0.006248 BFGS: 26 12:42:10 -244.486818 0.007950 BFGS: 27 12:42:10 -244.486840 0.009592 BFGS: 28 12:42:10 -244.486859 0.008140 BFGS: 29 12:42:10 -244.486869 0.004743 BFGS: 30 12:42:10 -244.486871 0.003715 BFGS: 31 12:42:10 -244.486873 0.002615 BFGS: 32 12:42:10 -244.486874 0.002266 BFGS: 33 12:42:10 -244.486875 0.002129 BFGS: 34 12:42:11 -244.486876 0.001742 BFGS: 35 12:42:11 -244.486876 0.001304 BFGS: 36 12:42:11 -244.486876 0.000550 BFGS: 37 12:42:11 -244.486876 0.000323 BFGS: 38 12:42:11 -244.486876 0.000305 BFGS: 39 12:42:11 -244.486876 0.000222 BFGS: 40 12:42:11 -244.486876 0.000247 BFGS: 41 12:42:11 -244.486876 0.000205 BFGS: 42 12:42:11 -244.486876 0.000199 BFGS: 43 12:42:12 -244.486876 0.000200 BFGS: 44 12:42:12 -244.486876 0.000118 BFGS: 45 12:42:12 -244.486876 0.000112 BFGS: 46 12:42:12 -244.486876 0.000073 BFGS: 47 12:42:12 -244.486876 0.000033 BFGS: 48 12:42:12 -244.486876 0.000020 BFGS: 49 12:42:12 -244.486876 0.000019 BFGS: 50 12:42:12 -244.486876 0.000017 BFGS: 51 12:42:12 -244.486876 0.000023 BFGS: 52 12:42:13 -244.486876 0.000034 BFGS: 53 12:42:13 -244.486876 0.000043 BFGS: 54 12:42:13 -244.486876 0.000045 BFGS: 55 12:42:13 -244.486876 0.000027 BFGS: 56 12:42:13 -244.486876 0.000008 BFGS: 57 12:42:13 -244.486876 0.000002 BFGS: 58 12:42:13 -244.486876 0.000001 BFGS: 59 12:42:13 -244.486876 0.000000 BFGS: 60 12:42:13 -244.486876 0.000000 BFGS: 61 12:42:14 -244.486876 0.000000 BFGS: 62 12:42:14 -244.486876 0.000000 BFGS: 63 12:42:14 -244.486876 0.000000 BFGS: 64 12:42:14 -244.486876 0.000000 BFGS: 65 12:42:14 -244.486876 0.000000 BFGS: 66 12:42:14 -244.486876 0.000000 BFGS: 67 12:42:14 -244.486876 0.000000 BFGS: 68 12:42:14 -244.486876 0.000000 BFGS: 69 12:42:14 -244.486876 0.000000 BFGS: 70 12:42:15 -244.486876 0.000000 BFGS: 71 12:42:15 -244.486876 0.000000 BFGS: 72 12:42:15 -244.486876 0.000000 BFGS: 73 12:42:15 -244.486876 0.000000 BFGS: 74 12:42:15 -244.486876 0.000000 BFGS: 75 12:42:15 -244.486876 0.000000 BFGS: 76 12:42:15 -244.486876 0.000000 BFGS: 77 12:42:15 -244.486876 0.000000 BFGS: 78 12:42:15 -244.486876 0.000000 Minimization converged after 78 steps. Maximum force component: 9.808255541088329e-09 eV/Angstrom Maximum stress component: 2.35215805969099e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.31794374e-34 2.64559877e-33 3.94763158e-02] [2.64559877e-33 5.29119755e-33 1.44739474e-01] [0.00000000e+00 0.00000000e+00 2.50002632e-01] [0.00000000e+00 0.00000000e+00 4.60528947e-01] [9.49099361e-33 3.52746503e-32 6.18423684e-01] [3.59047712e-32 7.99558740e-32 9.34213158e-01] [4.16994594e-32 7.52525873e-32 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 0.00000000e+00 2.10528947e-01] [0.00000000e+00 0.00000000e+00 8.94739474e-01] [0.00000000e+00 0.00000000e+00 4.21055263e-01] [2.47766754e-32 6.58460139e-32 7.89476316e-01] [3.29116968e-33 3.52746503e-33 1.05265790e-01] [0.00000000e+00 0.00000000e+00 2.63160045e-06] [1.42908227e-33 5.17361538e-32 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([[3.026135526970217, -5.580508110512775e-18, 4.358347492345043e-18], [-1.5130677634851084, 2.620710241650817, -7.132156701928336e-18], [6.762798189547945e-17, -8.918649154361514e-17, 46.94575691238013]]) forces = [[ 9.39349928e-27 -1.23879675e-26 6.52074661e-09] [-1.14282721e-26 1.50724365e-26 -7.93379051e-09] [ 3.61094599e-27 -4.76185079e-27 2.50580534e-09] [ 5.29807010e-27 -6.98699371e-27 3.67779585e-09] [-7.44590331e-27 9.82003984e-27 -5.16904741e-09] [-6.40633665e-28 8.45575994e-28 -4.45817605e-10] [-9.25163476e-27 1.22006170e-26 -6.42212949e-09] [ 3.18415275e-27 -4.19775877e-27 2.20815455e-09] [ 1.27120637e-26 -1.67658681e-26 8.82662565e-09] [ 5.48080403e-27 -7.22745504e-27 3.80436926e-09] [-6.10739069e-27 8.05358971e-27 -4.23850244e-09] [-8.49713675e-28 1.12058617e-27 -5.89851279e-10] [-1.67624462e-27 2.21059941e-27 -1.16360965e-09] [-1.35311432e-26 1.78444175e-26 -9.39217326e-09] [ 1.30543475e-26 -1.72165449e-26 9.06312625e-09] [ 8.78132190e-28 -1.15878451e-27 6.10683504e-10] [-1.13055810e-27 1.49095844e-27 -7.84806886e-10] [ 3.21056161e-27 -4.23474791e-27 2.22980123e-09] [-2.38235372e-27 3.14180261e-27 -1.65377401e-09] [ 2.67014350e-27 -3.52277537e-27 1.85576043e-09] [-9.49940187e-27 1.25280880e-26 -6.59522836e-09] [ 2.39103237e-27 -3.15324784e-27 1.65979852e-09] [-1.82001612e-27 2.39967782e-27 -1.26313626e-09] [-8.63468879e-27 1.13872627e-26 -5.99399819e-09] [ 1.31201937e-26 -1.73041021e-26 9.10993991e-09] [-8.32376509e-27 1.09765020e-26 -5.77705750e-09] [-4.28470830e-27 5.65059151e-27 -2.97434388e-09] [ 7.10349710e-27 -9.36795638e-27 4.93108088e-09] [-2.93662740e-27 3.87276816e-27 -2.03853778e-09] [ 1.13280871e-26 -1.49399856e-26 7.86479681e-09] [ 1.98334443e-27 -2.61559677e-27 1.37679113e-09] [-9.11338326e-27 1.20199970e-26 -6.32850616e-09] [ 3.05804771e-27 -4.03243675e-27 2.12185824e-09] [-3.18097813e-27 4.19501324e-27 -2.20816032e-09] [ 4.28230097e-27 -5.64741678e-27 2.97267277e-09] [ 4.03268522e-27 -5.31822829e-27 2.79939538e-09] [ 9.56750791e-27 -1.26174468e-26 6.64153932e-09] [-1.41295382e-26 1.86335029e-26 -9.80825554e-09]] stress = [-6.71550558e-13 -6.71550558e-13 -2.35215806e-11 3.12096271e-27 -5.45002521e-27 -9.73194430e-29] energy per atom = -6.433865163222346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0