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 14:52:25 -244.379178 0.422846 BFGS: 1 14:52:25 -244.385581 0.259661 BFGS: 2 14:52:25 -244.393008 0.200064 BFGS: 3 14:52:25 -244.394763 0.206550 BFGS: 4 14:52:25 -244.402530 0.205801 BFGS: 5 14:52:25 -244.409656 0.237104 BFGS: 6 14:52:25 -244.420278 0.241779 BFGS: 7 14:52:26 -244.429385 0.159844 BFGS: 8 14:52:26 -244.434055 0.057667 BFGS: 9 14:52:26 -244.434622 0.039776 BFGS: 10 14:52:26 -244.434763 0.029303 BFGS: 11 14:52:26 -244.434811 0.013237 BFGS: 12 14:52:26 -244.434861 0.014730 BFGS: 13 14:52:26 -244.434887 0.015029 BFGS: 14 14:52:26 -244.434902 0.008639 BFGS: 15 14:52:26 -244.434911 0.007208 BFGS: 16 14:52:26 -244.434917 0.007397 BFGS: 17 14:52:26 -244.434924 0.008559 BFGS: 18 14:52:27 -244.434935 0.007974 BFGS: 19 14:52:27 -244.434952 0.009911 BFGS: 20 14:52:27 -244.434966 0.008849 BFGS: 21 14:52:27 -244.434975 0.006479 BFGS: 22 14:52:27 -244.434982 0.004688 BFGS: 23 14:52:27 -244.434987 0.005686 BFGS: 24 14:52:27 -244.434991 0.004383 BFGS: 25 14:52:27 -244.434995 0.003826 BFGS: 26 14:52:27 -244.434997 0.002894 BFGS: 27 14:52:27 -244.434999 0.002643 BFGS: 28 14:52:27 -244.434999 0.001376 BFGS: 29 14:52:28 -244.435000 0.000860 BFGS: 30 14:52:28 -244.435000 0.000595 BFGS: 31 14:52:28 -244.435000 0.000596 BFGS: 32 14:52:28 -244.435000 0.000445 BFGS: 33 14:52:28 -244.435000 0.000361 BFGS: 34 14:52:28 -244.435000 0.000493 BFGS: 35 14:52:28 -244.435000 0.000470 BFGS: 36 14:52:28 -244.435000 0.000272 BFGS: 37 14:52:28 -244.435000 0.000213 BFGS: 38 14:52:28 -244.435000 0.000071 BFGS: 39 14:52:29 -244.435000 0.000022 BFGS: 40 14:52:29 -244.435000 0.000017 BFGS: 41 14:52:29 -244.435000 0.000018 BFGS: 42 14:52:29 -244.435000 0.000056 BFGS: 43 14:52:29 -244.435000 0.000058 BFGS: 44 14:52:29 -244.435000 0.000044 BFGS: 45 14:52:29 -244.435000 0.000016 BFGS: 46 14:52:29 -244.435000 0.000004 BFGS: 47 14:52:29 -244.435000 0.000003 BFGS: 48 14:52:30 -244.435000 0.000002 BFGS: 49 14:52:30 -244.435000 0.000001 BFGS: 50 14:52:30 -244.435000 0.000001 BFGS: 51 14:52:30 -244.435000 0.000000 BFGS: 52 14:52:30 -244.435000 0.000000 BFGS: 53 14:52:30 -244.435000 0.000000 BFGS: 54 14:52:30 -244.435000 0.000000 BFGS: 55 14:52:30 -244.435000 0.000000 BFGS: 56 14:52:30 -244.435000 0.000000 BFGS: 57 14:52:31 -244.435000 0.000000 BFGS: 58 14:52:31 -244.435000 0.000000 BFGS: 59 14:52:31 -244.435000 0.000000 BFGS: 60 14:52:31 -244.435000 0.000000 BFGS: 61 14:52:31 -244.435000 0.000000 BFGS: 62 14:52:31 -244.435000 0.000000 BFGS: 63 14:52:31 -244.435000 0.000000 BFGS: 64 14:52:31 -244.435000 0.000000 BFGS: 65 14:52:31 -244.435000 0.000000 BFGS: 66 14:52:31 -244.435000 0.000000 BFGS: 67 14:52:32 -244.435000 0.000000 BFGS: 68 14:52:32 -244.435000 0.000000 BFGS: 69 14:52:32 -244.435000 0.000000 BFGS: 70 14:52:32 -244.435000 0.000000 BFGS: 71 14:52:32 -244.435000 0.000000 BFGS: 72 14:52:32 -244.435000 0.000000 BFGS: 73 14:52:32 -244.435000 0.000000 BFGS: 74 14:52:32 -244.435000 0.000000 Minimization converged after 74 steps. Maximum force component: 9.979839177276517e-09 eV/Angstrom Maximum stress component: 1.9162053754909068e-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 = [[2.39155143e-43 0.00000000e+00 3.94763158e-02] [2.06201205e-36 0.00000000e+00 1.44739474e-01] [2.60593648e-36 3.51029705e-36 2.50002632e-01] [2.35892482e-36 0.00000000e+00 4.60528947e-01] [1.52072321e-35 0.00000000e+00 6.18423684e-01] [4.55481102e-37 0.00000000e+00 9.34213158e-01] [0.00000000e+00 8.36560146e-36 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] [3.56833756e-37 0.00000000e+00 2.10528947e-01] [2.00046953e-36 0.00000000e+00 8.94739474e-01] [0.00000000e+00 1.33711047e-37 4.21055263e-01] [9.79534382e-38 0.00000000e+00 7.89476316e-01] [0.00000000e+00 2.31523970e-36 1.05265790e-01] [0.00000000e+00 2.72321327e-36 2.63160737e-06] [5.70711213e-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([[3.082764488540113, 8.933649458039263e-19, -5.0673989818937185e-34], [-1.5413822442700564, 2.6697523609602816, -1.0134784859133434e-33], [-7.861667501198126e-33, -2.2694702874512166e-32, 47.8242666292575]]) forces = [[-1.21562981e-42 -3.50922466e-42 7.39494571e-09] [ 4.85264126e-43 1.40083833e-42 -2.95196928e-09] [ 8.82944111e-43 2.54884275e-42 -5.37114481e-09] [ 5.06021894e-43 1.46076090e-42 -3.07824338e-09] [-1.33503121e-43 -3.85390715e-43 8.12129086e-10] [ 5.54842687e-43 1.60169454e-42 -3.37523109e-09] [ 9.65639607e-43 2.78756434e-42 -5.87419985e-09] [-1.34775172e-42 -3.89062815e-42 8.19867257e-09] [-6.11392654e-43 -1.76494041e-42 3.71923708e-09] [-3.09517355e-43 -8.93500570e-43 1.88286270e-09] [ 1.31179869e-42 3.78684058e-42 -7.97996230e-09] [-1.63147772e-42 -4.70967540e-42 9.92464072e-09] [ 1.37767390e-42 3.97700612e-42 -8.38069580e-09] [ 1.30849464e-42 3.77730260e-42 -7.95986305e-09] [-1.42418483e-42 -4.11127174e-42 8.66363209e-09] [ 1.64055160e-42 4.73586948e-42 -9.97983918e-09] [-1.10460888e-42 -3.18873448e-42 6.71958073e-09] [-5.92932945e-43 -1.71165176e-42 3.60694258e-09] [-6.73846163e-43 -1.94522834e-42 4.09915563e-09] [ 1.26358177e-42 3.64765018e-42 -7.68664810e-09] [ 8.91694979e-43 2.57410436e-42 -5.42437828e-09] [-1.35863678e-43 -3.92205063e-43 8.26488877e-10] [ 5.65034192e-43 1.63111491e-42 -3.43722828e-09] [-7.23394443e-45 -2.08826206e-44 4.40056880e-11] [-1.12356114e-42 -3.24344501e-42 6.83487156e-09] [ 4.73119800e-43 1.36578064e-42 -2.87809265e-09] [-9.79621876e-43 -2.82792771e-42 5.95925709e-09] [-1.86275073e-43 -5.37730377e-43 1.13315257e-09] [ 1.63946022e-42 4.73271892e-42 -9.97320004e-09] [-7.98072224e-43 -2.30383847e-42 4.85485030e-09] [-1.38427537e-42 -3.99606295e-42 8.42085401e-09] [ 1.15550385e-42 3.33565576e-42 -7.02918612e-09] [ 4.12656481e-44 1.19123789e-43 -2.51028087e-10] [-1.53669225e-42 -4.43605303e-42 9.34803968e-09] [ 1.38041534e-42 3.98491998e-42 -8.39737258e-09] [-9.89853185e-43 -2.85746299e-42 6.02149641e-09] [-1.55961559e-42 -4.50222709e-42 9.48748746e-09] [ 1.30260247e-42 3.76029335e-42 -7.92401966e-09]] stress = [ 1.91620538e-12 1.91620538e-12 9.92023510e-13 3.60541362e-41 1.24895191e-41 -4.96412027e-28] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0