element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 12:15:14 -14.247899 1.419130 BFGS: 1 12:15:14 -13.427671 7.429128 BFGS: 2 12:15:14 -14.257472 0.946979 BFGS: 3 12:15:14 -14.056097 3.453133 BFGS: 4 12:15:14 -14.270376 0.713645 BFGS: 5 12:15:14 -14.197783 2.937350 BFGS: 6 12:15:14 -14.274821 0.255501 BFGS: 7 12:15:14 -14.241961 1.547674 BFGS: 8 12:15:15 -14.275970 0.064895 BFGS: 9 12:15:15 -14.275981 0.070239 BFGS: 10 12:15:15 -14.276237 0.060244 BFGS: 11 12:15:15 -14.275925 0.239525 BFGS: 12 12:15:15 -14.276730 0.118159 BFGS: 13 12:15:15 -14.276184 0.190584 BFGS: 14 12:15:15 -14.277087 0.031951 BFGS: 15 12:15:15 -14.277212 0.026318 BFGS: 16 12:15:16 -14.277394 0.015870 BFGS: 17 12:15:16 -14.277422 0.009858 BFGS: 18 12:15:16 -14.277477 0.021532 BFGS: 19 12:15:16 -14.277522 0.023245 BFGS: 20 12:15:16 -14.277555 0.012704 BFGS: 21 12:15:16 -14.277567 0.012326 BFGS: 22 12:15:16 -14.277581 0.011819 BFGS: 23 12:15:16 -14.277612 0.027553 BFGS: 24 12:15:16 -14.277689 0.051540 BFGS: 25 12:15:16 -14.277876 0.086209 BFGS: 26 12:15:16 -14.278282 0.126536 BFGS: 27 12:15:16 -14.278945 0.145417 BFGS: 28 12:15:16 -14.279581 0.113387 BFGS: 29 12:15:16 -14.279954 0.035926 BFGS: 30 12:15:16 -14.279997 0.006262 BFGS: 31 12:15:16 -14.280000 0.000140 BFGS: 32 12:15:16 -14.280000 0.000039 BFGS: 33 12:15:16 -14.280000 0.000008 BFGS: 34 12:15:16 -14.280000 0.000004 BFGS: 35 12:15:16 -14.280000 0.000001 BFGS: 36 12:15:16 -14.280000 0.000000 BFGS: 37 12:15:16 -14.280000 0.000001 BFGS: 38 12:15:16 -14.280000 0.000001 BFGS: 39 12:15:17 -14.280000 0.000000 BFGS: 40 12:15:17 -14.280000 0.000000 BFGS: 41 12:15:17 -14.280000 0.000000 Minimization converged after 41 steps. Maximum force component: 4.42526563541416e-09 eV/Angstrom Maximum stress component: 7.554589483290714e-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', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317780e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365400e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082567e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892090e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365400e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225424e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034948e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.082699181165899, 3.4633999316419077e-18, -8.577919706648288e-18], [-1.5413495905829495, 2.669695803115157, 8.64660722187589e-18], [7.401362938279383e-17, 3.0751249582887596e-16, 52.85728016978639]]) forces = [[ 4.75447762e-27 1.97539466e-26 3.39543889e-09] [ 4.75420742e-27 1.97539466e-26 3.39543889e-09] [ 4.75393722e-27 1.97544146e-26 3.39543889e-09] [-6.19649686e-27 -2.57452611e-26 -4.42526564e-09] [-6.19656441e-27 -2.57452611e-26 -4.42526564e-09] [-6.19649686e-27 -2.57452611e-26 -4.42526564e-09] [ 9.39574636e-28 3.91189303e-27 6.72160697e-10] [ 9.39034232e-28 3.91236104e-27 6.72160697e-10] [ 9.39034232e-28 3.91236104e-27 6.72160697e-10] [-3.61360459e-27 -1.50029839e-26 -2.57913380e-09] [-3.61360459e-27 -1.50029839e-26 -2.57913380e-09] [-3.61360459e-27 -1.50029839e-26 -2.57913380e-09] [ 5.61015502e-27 2.33091228e-26 4.00652607e-09] [ 5.61015502e-27 2.33091228e-26 4.00652607e-09] [ 5.61015502e-27 2.33091228e-26 4.00652607e-09] [ 3.36201679e-27 1.39778002e-26 2.40235535e-09] [ 3.36194924e-27 1.39780342e-26 2.40235535e-09] [ 3.36174659e-27 1.39782682e-26 2.40235535e-09] [-5.20920149e-27 -2.16234032e-26 -3.71709522e-09] [-5.21028230e-27 -2.16215312e-26 -3.71709522e-09] [-5.20974190e-27 -2.16215312e-26 -3.71709522e-09] [ 3.40753586e-27 1.41838576e-26 2.43737164e-09] [ 3.40807627e-27 1.41838576e-26 2.43737164e-09] [ 3.40861667e-27 1.41819856e-26 2.43737164e-09] [-5.72791784e-28 -2.37984048e-27 -4.09062710e-10] [-5.72791784e-28 -2.37984048e-27 -4.09062710e-10] [-5.73061986e-28 -2.37984048e-27 -4.09062710e-10] [-5.31981259e-27 -2.20964428e-26 -3.79840441e-09] [-5.32065697e-27 -2.20964428e-26 -3.79840441e-09] [-5.32062320e-27 -2.20964428e-26 -3.79840441e-09] [-3.26021634e-27 -1.35455763e-26 -2.32830318e-09] [-3.26021634e-27 -1.35455763e-26 -2.32830318e-09] [-3.26021634e-27 -1.35455763e-26 -2.32830318e-09] [ 3.24579702e-27 1.34811762e-26 2.31723366e-09] [ 3.24552681e-27 1.34811762e-26 2.31723366e-09] [ 3.24579702e-27 1.34802402e-26 2.31723366e-09] [-2.34644134e-27 -9.76115526e-27 -1.67744988e-09] [-2.34682975e-27 -9.76092126e-27 -1.67744988e-09] [-2.34669465e-27 -9.76092126e-27 -1.67744988e-09] [ 5.18628320e-27 2.15466947e-26 3.70362851e-09] [ 5.18710225e-27 2.15450567e-26 3.70362851e-09] [ 5.18656185e-27 2.15459927e-26 3.70362851e-09]] stress = [ 1.98695578e-11 1.98695578e-11 -7.55458948e-11 1.17729746e-26 -2.06160657e-26 2.24338425e-27] energy per atom = -0.340000000006569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0