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_MEAM_Wagner_2007_SiC__SM_264944083668_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 11:41:04 -244.379178 0.422846 BFGS: 1 11:41:04 -244.385581 0.259661 BFGS: 2 11:41:04 -244.393008 0.200064 BFGS: 3 11:41:04 -244.394763 0.206550 BFGS: 4 11:41:04 -244.402530 0.205801 BFGS: 5 11:41:04 -244.409656 0.237104 BFGS: 6 11:41:04 -244.420278 0.241779 BFGS: 7 11:41:04 -244.429385 0.159844 BFGS: 8 11:41:04 -244.434055 0.057667 BFGS: 9 11:41:04 -244.434622 0.039776 BFGS: 10 11:41:04 -244.434763 0.029303 BFGS: 11 11:41:04 -244.434811 0.013237 BFGS: 12 11:41:04 -244.434861 0.014730 BFGS: 13 11:41:04 -244.434887 0.015029 BFGS: 14 11:41:04 -244.434902 0.008639 BFGS: 15 11:41:04 -244.434911 0.007208 BFGS: 16 11:41:04 -244.434917 0.007397 BFGS: 17 11:41:04 -244.434924 0.008559 BFGS: 18 11:41:04 -244.434935 0.007974 BFGS: 19 11:41:04 -244.434952 0.009911 BFGS: 20 11:41:04 -244.434966 0.008849 BFGS: 21 11:41:04 -244.434975 0.006479 BFGS: 22 11:41:04 -244.434982 0.004688 BFGS: 23 11:41:04 -244.434987 0.005686 BFGS: 24 11:41:04 -244.434991 0.004383 BFGS: 25 11:41:04 -244.434995 0.003826 BFGS: 26 11:41:04 -244.434997 0.002894 BFGS: 27 11:41:04 -244.434999 0.002643 BFGS: 28 11:41:04 -244.434999 0.001376 BFGS: 29 11:41:04 -244.435000 0.000860 BFGS: 30 11:41:04 -244.435000 0.000595 BFGS: 31 11:41:05 -244.435000 0.000596 BFGS: 32 11:41:05 -244.435000 0.000445 BFGS: 33 11:41:05 -244.435000 0.000361 BFGS: 34 11:41:05 -244.435000 0.000493 BFGS: 35 11:41:05 -244.435000 0.000470 BFGS: 36 11:41:05 -244.435000 0.000272 BFGS: 37 11:41:05 -244.435000 0.000213 BFGS: 38 11:41:05 -244.435000 0.000071 BFGS: 39 11:41:05 -244.435000 0.000022 BFGS: 40 11:41:05 -244.435000 0.000017 BFGS: 41 11:41:05 -244.435000 0.000018 BFGS: 42 11:41:05 -244.435000 0.000056 BFGS: 43 11:41:05 -244.435000 0.000058 BFGS: 44 11:41:05 -244.435000 0.000044 BFGS: 45 11:41:05 -244.435000 0.000016 BFGS: 46 11:41:05 -244.435000 0.000004 BFGS: 47 11:41:05 -244.435000 0.000003 BFGS: 48 11:41:05 -244.435000 0.000002 BFGS: 49 11:41:05 -244.435000 0.000001 BFGS: 50 11:41:05 -244.435000 0.000001 BFGS: 51 11:41:05 -244.435000 0.000000 BFGS: 52 11:41:05 -244.435000 0.000000 BFGS: 53 11:41:05 -244.435000 0.000000 BFGS: 54 11:41:05 -244.435000 0.000000 BFGS: 55 11:41:05 -244.435000 0.000000 BFGS: 56 11:41:05 -244.435000 0.000000 BFGS: 57 11:41:05 -244.435000 0.000000 BFGS: 58 11:41:05 -244.435000 0.000000 BFGS: 59 11:41:05 -244.435000 0.000000 BFGS: 60 11:41:05 -244.435000 0.000000 BFGS: 61 11:41:05 -244.435000 0.000000 BFGS: 62 11:41:05 -244.435000 0.000000 BFGS: 63 11:41:06 -244.435000 0.000000 BFGS: 64 11:41:06 -244.435000 0.000000 BFGS: 65 11:41:06 -244.435000 0.000000 BFGS: 66 11:41:06 -244.435000 0.000000 BFGS: 67 11:41:06 -244.435000 0.000000 BFGS: 68 11:41:06 -244.435000 0.000000 BFGS: 69 11:41:06 -244.435000 0.000000 BFGS: 70 11:41:06 -244.435000 0.000000 BFGS: 71 11:41:06 -244.435000 0.000000 BFGS: 72 11:41:06 -244.435000 0.000000 BFGS: 73 11:41:06 -244.435000 0.000000 BFGS: 74 11:41:06 -244.435000 0.000000 Minimization converged after 74 steps. Maximum force component: 9.979065351828352e-09 eV/Angstrom Maximum stress component: 1.9154753412776906e-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 = [[1.95915725e-39 0.00000000e+00 3.94763158e-02] [0.00000000e+00 3.07293815e-36 1.44739474e-01] [3.87033835e-36 2.59587857e-37 2.50002632e-01] [0.00000000e+00 8.46355933e-36 4.60528947e-01] [5.28027174e-36 0.00000000e+00 6.18423684e-01] [0.00000000e+00 6.34453561e-35 9.34213158e-01] [0.00000000e+00 3.18412587e-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 3.55265789e-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] [2.98266386e-37 0.00000000e+00 2.10528947e-01] [0.00000000e+00 5.21745100e-36 8.94739474e-01] [0.00000000e+00 3.04122381e-36 4.21055263e-01] [3.63279304e-36 0.00000000e+00 7.89476316e-01] [0.00000000e+00 2.98957830e-36 1.05265790e-01] [2.20218459e-36 0.00000000e+00 2.63160736e-06] [0.00000000e+00 1.34262274e-35 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([[3.0827644885401178, -6.678176911573523e-19, -2.4319178106129515e-35], [-1.5413822442700589, 2.6697523609602807, -4.864032846803433e-35], [-3.7729275490567427e-34, -1.0891386396150298e-33, 47.82426662925753]]) forces = [[-5.83396925e-44 -1.68410372e-43 7.39492867e-09] [ 2.32886707e-44 6.72278775e-44 -2.95198777e-09] [ 4.23748856e-44 1.22324441e-43 -5.37128741e-09] [ 2.42860991e-44 7.01071743e-44 -3.07841819e-09] [-6.40836961e-45 -1.84991704e-44 8.12301781e-10] [ 2.66404276e-44 7.69034620e-44 -3.37684436e-09] [ 4.63376907e-44 1.33763951e-43 -5.87359827e-09] [-6.46786703e-44 -1.86709228e-43 8.19843460e-09] [-2.93438171e-44 -8.47073913e-44 3.71951625e-09] [-1.48561061e-44 -4.28854224e-44 1.88310634e-09] [ 6.29585919e-44 1.81743843e-43 -7.98040367e-09] [-7.82938277e-44 -2.26012379e-43 9.92424276e-09] [ 6.61184191e-44 1.90865380e-43 -8.38093195e-09] [ 6.27919013e-44 1.81262654e-43 -7.95927457e-09] [-6.83520665e-44 -1.97313295e-43 8.66406102e-09] [ 7.87263313e-44 2.27260896e-43 -9.97906535e-09] [-5.30071593e-44 -1.53016841e-43 6.71899603e-09] [-2.84575228e-44 -8.21489075e-44 3.60717278e-09] [-3.23384514e-44 -9.33520629e-44 4.09910528e-09] [ 6.06409152e-44 1.75053358e-43 -7.68662334e-09] [ 4.27841803e-44 1.23505960e-43 -5.42316814e-09] [-6.52358174e-45 -1.88317556e-44 8.26905655e-10] [ 2.71189582e-44 7.82848461e-44 -3.43750117e-09] [-3.47417919e-46 -1.00289835e-45 4.40374404e-11] [-5.39228444e-44 -1.55660167e-43 6.83506496e-09] [ 2.27053158e-44 6.55438950e-44 -2.87804380e-09] [-4.70149268e-44 -1.35718942e-43 5.95944227e-09] [-8.94390713e-45 -2.58185579e-44 1.13369736e-09] [ 7.86784421e-44 2.27122653e-43 -9.97299510e-09] [-3.82974552e-44 -1.10554040e-43 4.85444707e-09] [-6.64303204e-44 -1.91765752e-43 8.42046743e-09] [ 5.54544581e-44 1.60081508e-43 -7.02920677e-09] [ 1.98194297e-45 5.72131491e-45 -2.51223931e-10] [-7.37537655e-44 -2.12906489e-43 9.34876088e-09] [ 6.62529162e-44 1.91253635e-43 -8.39798031e-09] [-4.75055339e-44 -1.37135187e-43 6.02162986e-09] [-7.48453203e-44 -2.16057503e-43 9.48712242e-09] [ 6.25206106e-44 1.80479513e-43 -7.92488675e-09]] stress = [1.91547534e-12 1.91547534e-12 9.93416717e-13 1.73271972e-42 6.00231720e-43 1.46631551e-29] energy per atom = -6.432499999995335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0