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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 12:50:29 -244.379178 0.422846 BFGS: 1 12:50:29 -244.385581 0.259661 BFGS: 2 12:50:30 -244.393008 0.200064 BFGS: 3 12:50:30 -244.394763 0.206550 BFGS: 4 12:50:30 -244.402530 0.205801 BFGS: 5 12:50:30 -244.409656 0.237104 BFGS: 6 12:50:30 -244.420278 0.241779 BFGS: 7 12:50:30 -244.429385 0.159844 BFGS: 8 12:50:30 -244.434055 0.057667 BFGS: 9 12:50:30 -244.434622 0.039776 BFGS: 10 12:50:30 -244.434763 0.029303 BFGS: 11 12:50:30 -244.434811 0.013237 BFGS: 12 12:50:30 -244.434861 0.014730 BFGS: 13 12:50:30 -244.434887 0.015029 BFGS: 14 12:50:30 -244.434902 0.008639 BFGS: 15 12:50:30 -244.434911 0.007208 BFGS: 16 12:50:30 -244.434917 0.007397 BFGS: 17 12:50:30 -244.434924 0.008559 BFGS: 18 12:50:30 -244.434935 0.007974 BFGS: 19 12:50:30 -244.434952 0.009911 BFGS: 20 12:50:30 -244.434966 0.008849 BFGS: 21 12:50:31 -244.434975 0.006479 BFGS: 22 12:50:31 -244.434982 0.004688 BFGS: 23 12:50:31 -244.434987 0.005686 BFGS: 24 12:50:31 -244.434991 0.004383 BFGS: 25 12:50:31 -244.434995 0.003826 BFGS: 26 12:50:31 -244.434997 0.002894 BFGS: 27 12:50:31 -244.434999 0.002643 BFGS: 28 12:50:31 -244.434999 0.001376 BFGS: 29 12:50:31 -244.435000 0.000860 BFGS: 30 12:50:31 -244.435000 0.000595 BFGS: 31 12:50:31 -244.435000 0.000596 BFGS: 32 12:50:31 -244.435000 0.000445 BFGS: 33 12:50:31 -244.435000 0.000361 BFGS: 34 12:50:31 -244.435000 0.000493 BFGS: 35 12:50:31 -244.435000 0.000470 BFGS: 36 12:50:31 -244.435000 0.000272 BFGS: 37 12:50:31 -244.435000 0.000213 BFGS: 38 12:50:31 -244.435000 0.000071 BFGS: 39 12:50:31 -244.435000 0.000022 BFGS: 40 12:50:31 -244.435000 0.000017 BFGS: 41 12:50:31 -244.435000 0.000018 BFGS: 42 12:50:31 -244.435000 0.000056 BFGS: 43 12:50:31 -244.435000 0.000058 BFGS: 44 12:50:31 -244.435000 0.000044 BFGS: 45 12:50:31 -244.435000 0.000016 BFGS: 46 12:50:31 -244.435000 0.000004 BFGS: 47 12:50:31 -244.435000 0.000003 BFGS: 48 12:50:31 -244.435000 0.000002 BFGS: 49 12:50:31 -244.435000 0.000001 BFGS: 50 12:50:31 -244.435000 0.000001 BFGS: 51 12:50:31 -244.435000 0.000000 BFGS: 52 12:50:31 -244.435000 0.000000 BFGS: 53 12:50:31 -244.435000 0.000000 BFGS: 54 12:50:31 -244.435000 0.000000 BFGS: 55 12:50:31 -244.435000 0.000000 BFGS: 56 12:50:31 -244.435000 0.000000 BFGS: 57 12:50:31 -244.435000 0.000000 BFGS: 58 12:50:31 -244.435000 0.000000 BFGS: 59 12:50:32 -244.435000 0.000000 BFGS: 60 12:50:32 -244.435000 0.000000 BFGS: 61 12:50:32 -244.435000 0.000000 BFGS: 62 12:50:32 -244.435000 0.000000 BFGS: 63 12:50:32 -244.435000 0.000000 BFGS: 64 12:50:32 -244.435000 0.000000 BFGS: 65 12:50:32 -244.435000 0.000000 BFGS: 66 12:50:32 -244.435000 0.000000 BFGS: 67 12:50:32 -244.435000 0.000000 BFGS: 68 12:50:32 -244.435000 0.000000 BFGS: 69 12:50:32 -244.435000 0.000000 BFGS: 70 12:50:32 -244.435000 0.000000 BFGS: 71 12:50:32 -244.435000 0.000000 BFGS: 72 12:50:32 -244.435000 0.000000 BFGS: 73 12:50:32 -244.435000 0.000000 BFGS: 74 12:50:32 -244.435000 0.000000 Minimization converged after 74 steps. Maximum force component: 9.979908677237859e-09 eV/Angstrom Maximum stress component: 1.917702863347766e-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 2.46628530e-43 3.94763158e-02] [0.00000000e+00 3.98391375e-36 1.44739474e-01] [8.74704912e-37 5.28002685e-37 2.50002632e-01] [3.98657219e-36 0.00000000e+00 4.60528947e-01] [3.98113034e-36 0.00000000e+00 6.18423684e-01] [1.60528753e-35 0.00000000e+00 9.34213158e-01] [0.00000000e+00 4.03612641e-37 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 3.55265789e-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 3.25719459e-38 2.10528947e-01] [0.00000000e+00 1.11379238e-36 8.94739474e-01] [1.71697335e-37 7.04837911e-37 4.21055263e-01] [1.95850660e-36 0.00000000e+00 7.89476316e-01] [6.21874436e-38 0.00000000e+00 1.05265790e-01] [0.00000000e+00 3.47687658e-36 2.63160737e-06] [2.25515932e-37 0.00000000e+00 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([[3.0827644885401133, 9.2440079434778e-19, 5.112305720165511e-40], [-1.5413822442700567, 2.669752360960282, 7.865941256237349e-40], [7.931335899204874e-39, 2.3994982747475363e-38, 47.8242666292575]]) forces = [[ 1.22644829e-48 3.71042230e-48 7.39522205e-09] [-4.89569440e-49 -1.48111370e-48 -2.95199948e-09] [-8.90783079e-49 -2.69492112e-48 -5.37123229e-09] [-5.10501335e-49 -1.54443979e-48 -3.07821435e-09] [ 1.34695449e-49 4.07499444e-49 8.12184875e-10] [-5.59783823e-49 -1.69353604e-48 -3.37537726e-09] [-9.74153517e-49 -2.94714499e-48 -5.87393828e-09] [ 1.35975527e-48 4.11372114e-48 8.19903473e-09] [ 6.16821096e-49 1.86609315e-48 3.71929987e-09] [ 3.12238808e-49 9.44628358e-49 1.88273352e-09] [-1.32344091e-48 -4.00385789e-48 -7.98006689e-09] [ 1.64590799e-48 4.97943023e-48 9.92447469e-09] [-1.38989712e-48 -4.20491048e-48 -8.38078368e-09] [-1.32005808e-48 -3.99362368e-48 -7.95966915e-09] [ 1.43688726e-48 4.34707159e-48 8.66412420e-09] [-1.65510134e-48 -5.00724326e-48 -9.97990868e-09] [ 1.11438291e-48 3.37138650e-48 6.71949169e-09] [ 5.98200019e-49 1.80975807e-48 3.60701874e-09] [ 6.79811317e-49 2.05665994e-48 4.09911749e-09] [-1.27477349e-48 -3.85662241e-48 -7.68661268e-09] [-8.99623538e-49 -2.72166651e-48 -5.42453837e-09] [ 1.37061523e-49 4.14657620e-49 8.26451796e-10] [-5.70056059e-49 -1.72461304e-48 -3.43731665e-09] [ 7.30276363e-51 2.20933383e-50 4.40341097e-11] [ 1.13348470e-48 3.42917589e-48 6.83467138e-09] [-4.77294699e-49 -1.44397844e-48 -2.87798541e-09] [ 9.88265972e-49 2.98983995e-48 5.95903338e-09] [ 1.87950199e-49 5.68613135e-49 1.13329968e-09] [-1.65399565e-48 -5.00389815e-48 -9.97324157e-09] [ 8.05112438e-49 2.43573836e-48 4.85465657e-09] [ 1.39653504e-48 4.22499245e-48 8.42080894e-09] [-1.16573218e-48 -3.52673547e-48 -7.02911684e-09] [-4.16274319e-50 -1.25937109e-49 -2.51004550e-10] [ 1.55033937e-48 4.69030275e-48 9.34821631e-09] [-1.39261849e-48 -4.21314353e-48 -8.39719294e-09] [ 9.98614702e-49 3.02114837e-48 6.02143402e-09] [ 1.57335338e-48 4.75992792e-48 9.48698586e-09] [-1.31415830e-48 -3.97577484e-48 -7.92409471e-09]] stress = [ 1.91770286e-12 1.91770286e-12 9.90994533e-13 -3.63618519e-47 -1.25961301e-47 4.57944561e-28] energy per atom = -6.432499999995337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0