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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 11:39:56 -240.787419 0.243852 BFGS: 1 11:39:56 -240.794040 0.185765 BFGS: 2 11:39:56 -240.796108 0.177018 BFGS: 3 11:39:56 -240.799927 0.163183 BFGS: 4 11:39:56 -240.803876 0.147902 BFGS: 5 11:39:56 -240.811766 0.164064 BFGS: 6 11:39:56 -240.820193 0.154601 BFGS: 7 11:39:56 -240.826155 0.103295 BFGS: 8 11:39:56 -240.827953 0.049041 BFGS: 9 11:39:57 -240.828250 0.025691 BFGS: 10 11:39:57 -240.828311 0.012768 BFGS: 11 11:39:57 -240.828348 0.012662 BFGS: 12 11:39:57 -240.828374 0.011800 BFGS: 13 11:39:57 -240.828395 0.011607 BFGS: 14 11:39:57 -240.828413 0.009840 BFGS: 15 11:39:57 -240.828429 0.009304 BFGS: 16 11:39:57 -240.828442 0.008987 BFGS: 17 11:39:57 -240.828458 0.011560 BFGS: 18 11:39:57 -240.828479 0.013220 BFGS: 19 11:39:57 -240.828508 0.013069 BFGS: 20 11:39:57 -240.828541 0.012363 BFGS: 21 11:39:57 -240.828566 0.010277 BFGS: 22 11:39:57 -240.828578 0.005327 BFGS: 23 11:39:57 -240.828583 0.004994 BFGS: 24 11:39:57 -240.828587 0.004143 BFGS: 25 11:39:57 -240.828591 0.003863 BFGS: 26 11:39:57 -240.828593 0.003306 BFGS: 27 11:39:57 -240.828594 0.002040 BFGS: 28 11:39:57 -240.828595 0.001762 BFGS: 29 11:39:57 -240.828596 0.001125 BFGS: 30 11:39:57 -240.828596 0.000628 BFGS: 31 11:39:57 -240.828596 0.000455 BFGS: 32 11:39:57 -240.828596 0.000336 BFGS: 33 11:39:58 -240.828596 0.000324 BFGS: 34 11:39:58 -240.828596 0.000258 BFGS: 35 11:39:58 -240.828596 0.000282 BFGS: 36 11:39:58 -240.828596 0.000256 BFGS: 37 11:39:58 -240.828596 0.000270 BFGS: 38 11:39:58 -240.828596 0.000191 BFGS: 39 11:39:58 -240.828596 0.000086 BFGS: 40 11:39:58 -240.828596 0.000031 BFGS: 41 11:39:58 -240.828596 0.000011 BFGS: 42 11:39:58 -240.828596 0.000007 BFGS: 43 11:39:58 -240.828596 0.000008 BFGS: 44 11:39:58 -240.828596 0.000014 BFGS: 45 11:39:58 -240.828596 0.000019 BFGS: 46 11:39:58 -240.828596 0.000025 BFGS: 47 11:39:58 -240.828596 0.000023 BFGS: 48 11:39:58 -240.828596 0.000012 BFGS: 49 11:39:58 -240.828596 0.000003 BFGS: 50 11:39:59 -240.828596 0.000001 BFGS: 51 11:39:59 -240.828596 0.000001 BFGS: 52 11:39:59 -240.828596 0.000001 BFGS: 53 11:39:59 -240.828596 0.000001 BFGS: 54 11:39:59 -240.828596 0.000000 BFGS: 55 11:39:59 -240.828596 0.000000 BFGS: 56 11:39:59 -240.828596 0.000000 BFGS: 57 11:39:59 -240.828596 0.000000 BFGS: 58 11:39:59 -240.828596 0.000000 BFGS: 59 11:39:59 -240.828596 0.000000 BFGS: 60 11:39:59 -240.828596 0.000000 BFGS: 61 11:39:59 -240.828596 0.000000 BFGS: 62 11:39:59 -240.828596 0.000000 BFGS: 63 11:39:59 -240.828596 0.000000 BFGS: 64 11:39:59 -240.828596 0.000000 BFGS: 65 11:39:59 -240.828596 0.000000 BFGS: 66 11:39:59 -240.828596 0.000000 BFGS: 67 11:39:59 -240.828596 0.000000 BFGS: 68 11:40:00 -240.828596 0.000000 BFGS: 69 11:40:00 -240.828596 0.000000 BFGS: 70 11:40:00 -240.828596 0.000000 BFGS: 71 11:40:00 -240.828596 0.000000 BFGS: 72 11:40:00 -240.828596 0.000000 BFGS: 73 11:40:00 -240.828596 0.000000 BFGS: 74 11:40:00 -240.828596 0.000000 BFGS: 75 11:40:00 -240.828596 0.000000 BFGS: 76 11:40:00 -240.828596 0.000000 BFGS: 77 11:40:00 -240.828596 0.000000 BFGS: 78 11:40:00 -240.828596 0.000000 BFGS: 79 11:40:00 -240.828596 0.000000 BFGS: 80 11:40:00 -240.828596 0.000000 BFGS: 81 11:40:00 -240.828596 0.000000 BFGS: 82 11:40:00 -240.828596 0.000000 BFGS: 83 11:40:00 -240.828596 0.000000 BFGS: 84 11:40:00 -240.828596 0.000000 BFGS: 85 11:40:00 -240.828596 0.000000 BFGS: 86 11:40:00 -240.828596 0.000000 BFGS: 87 11:40:00 -240.828596 0.000000 BFGS: 88 11:40:00 -240.828596 0.000000 BFGS: 89 11:40:01 -240.828596 0.000000 BFGS: 90 11:40:01 -240.828596 0.000000 Minimization converged after 90 steps. Maximum force component: 9.64433172698779e-09 eV/Angstrom Maximum stress component: 9.527091430109094e-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 3.94763158e-02] [0.00000000e+00 1.63610274e-35 1.44739474e-01] [0.00000000e+00 3.95792669e-36 2.50002632e-01] [0.00000000e+00 6.50587144e-36 4.60528947e-01] [0.00000000e+00 3.57633299e-36 6.18423684e-01] [9.39494627e-37 0.00000000e+00 9.34213158e-01] [4.08588391e-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] [1.27375833e-36 0.00000000e+00 2.10528947e-01] [0.00000000e+00 6.87179811e-36 8.94739474e-01] [0.00000000e+00 1.31855109e-36 4.21055263e-01] [0.00000000e+00 2.81806786e-36 7.89476316e-01] [7.26793770e-37 0.00000000e+00 1.05265790e-01] [0.00000000e+00 1.71911266e-37 2.63160230e-06] [2.56871536e-38 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 1.57897369e-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([[3.0846778118535907, 9.480938793155195e-19, -9.769972376122626e-35], [-1.5423389059267953, 2.6714093475554095, -1.9539875156668174e-34], [-1.5157447187383086e-33, -4.37557370610199e-33, 47.85394884633634]]) forces = [[-2.71663706e-43 -7.84224781e-43 8.57676161e-09] [ 1.55555833e-43 4.49050557e-43 -4.91109140e-09] [-5.75141902e-44 -1.66028999e-43 1.81579463e-09] [-8.53958737e-45 -2.46516405e-44 2.69605411e-10] [ 9.52355109e-44 2.74920963e-43 -3.00670371e-09] [ 3.24450897e-30 -2.80982719e-30 -1.39623948e-09] [ 1.77603927e-43 5.12697861e-43 -5.60717722e-09] [-1.06482132e-43 -3.07387129e-43 3.36177355e-09] [ 3.24450897e-30 -2.80982719e-30 6.43350144e-09] [-1.25651170e-43 -3.62723319e-43 3.96696395e-09] [ 3.24450897e-30 -2.80982719e-30 -5.43925591e-09] [-6.51569654e-44 -1.88091768e-43 2.05708656e-09] [ 1.78613742e-43 5.15612940e-43 -5.63905831e-09] [ 3.05478341e-43 8.81839124e-43 -9.64433173e-09] [-2.66697031e-43 -7.69887239e-43 8.41995748e-09] [ 3.41220937e-44 9.85019008e-44 -1.07727700e-09] [-4.96397224e-44 -1.43297391e-43 1.56718787e-09] [-8.53423697e-44 -2.46361953e-43 2.69436492e-09] [ 6.91397637e-44 1.99589105e-43 -2.18282846e-09] [ 3.58894124e-44 1.03603705e-43 -1.13307345e-09] [ 2.16846497e-43 6.25981288e-43 -6.84611403e-09] [ 1.62225449e-30 -1.40491360e-30 1.14095004e-09] [-3.24450897e-30 2.80982719e-30 -1.87963409e-09] [ 1.16058025e-43 3.35030323e-43 -3.66409642e-09] [ 3.24450897e-30 -2.80982719e-30 9.48371322e-09] [-3.24450897e-30 2.80982719e-30 -5.73723397e-09] [-2.32096538e-44 -6.70004321e-44 7.32757683e-10] [-3.24450897e-30 2.80982719e-30 2.88432402e-09] [ 1.01159602e-43 2.92022322e-43 -3.19373463e-09] [-2.72042364e-43 -7.85317871e-43 8.58871631e-09] [-9.26844399e-44 -2.67556663e-43 2.92616322e-09] [ 2.20303765e-43 6.35961551e-43 -6.95526429e-09] [-6.97087019e-44 -2.01231487e-43 2.20079055e-09] [-4.42406839e-44 -1.27711725e-43 1.39673350e-09] [ 7.79012570e-45 2.24881332e-44 -2.45943972e-10] [-9.01757928e-44 -2.60314830e-43 2.84696211e-09] [-1.76648672e-43 -5.09940279e-43 5.57701862e-09] [ 2.65496924e-43 7.66422832e-43 -8.38206860e-09]] stress = [4.05835488e-12 4.05835488e-12 9.52709143e-12 6.67155183e-41 2.31109335e-41 1.24073506e-27] energy per atom = -6.337594632028322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0