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 18:15:21 -14.247899 1.419130 BFGS: 1 18:15:21 -13.427671 7.429128 BFGS: 2 18:15:21 -14.257472 0.946979 BFGS: 3 18:15:21 -14.056097 3.453133 BFGS: 4 18:15:21 -14.270376 0.713645 BFGS: 5 18:15:21 -14.197783 2.937350 BFGS: 6 18:15:21 -14.274821 0.255501 BFGS: 7 18:15:22 -14.241961 1.547674 BFGS: 8 18:15:22 -14.275970 0.064895 BFGS: 9 18:15:22 -14.275981 0.070239 BFGS: 10 18:15:22 -14.276237 0.060244 BFGS: 11 18:15:22 -14.275925 0.239525 BFGS: 12 18:15:22 -14.276730 0.118159 BFGS: 13 18:15:22 -14.276184 0.190584 BFGS: 14 18:15:22 -14.277087 0.031951 BFGS: 15 18:15:22 -14.277212 0.026318 BFGS: 16 18:15:22 -14.277394 0.015870 BFGS: 17 18:15:22 -14.277422 0.009858 BFGS: 18 18:15:22 -14.277477 0.021532 BFGS: 19 18:15:23 -14.277522 0.023245 BFGS: 20 18:15:23 -14.277555 0.012704 BFGS: 21 18:15:23 -14.277567 0.012326 BFGS: 22 18:15:23 -14.277581 0.011819 BFGS: 23 18:15:23 -14.277612 0.027553 BFGS: 24 18:15:23 -14.277689 0.051540 BFGS: 25 18:15:23 -14.277876 0.086209 BFGS: 26 18:15:23 -14.278282 0.126536 BFGS: 27 18:15:23 -14.278945 0.145417 BFGS: 28 18:15:23 -14.279581 0.113387 BFGS: 29 18:15:23 -14.279954 0.035926 BFGS: 30 18:15:23 -14.279997 0.006262 BFGS: 31 18:15:23 -14.280000 0.000140 BFGS: 32 18:15:23 -14.280000 0.000039 BFGS: 33 18:15:23 -14.280000 0.000008 BFGS: 34 18:15:23 -14.280000 0.000004 BFGS: 35 18:15:23 -14.280000 0.000001 BFGS: 36 18:15:23 -14.280000 0.000000 BFGS: 37 18:15:23 -14.280000 0.000001 BFGS: 38 18:15:23 -14.280000 0.000001 BFGS: 39 18:15:24 -14.280000 0.000000 BFGS: 40 18:15:24 -14.280000 0.000000 BFGS: 41 18:15:24 -14.280000 0.000000 Minimization converged after 41 steps. Maximum force component: 4.42355752028334e-09 eV/Angstrom Maximum stress component: 7.55167611078968e-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([[3.0826991811658875, -4.606191477974578e-18, -8.57791970665938e-18], [-1.5413495905829437, 2.6696958031151468, 8.646607221887895e-18], [7.401362938259939e-17, 3.075124958290049e-16, 52.85728016978623]]) forces = [[ 4.75749022e-27 1.97664633e-26 3.39759036e-09] [ 4.75640941e-27 1.97664633e-26 3.39759036e-09] [ 4.75749022e-27 1.97664633e-26 3.39759036e-09] [-6.19410507e-27 -2.57353237e-26 -4.42355752e-09] [-6.19302426e-27 -2.57353237e-26 -4.42355752e-09] [-6.19329446e-27 -2.57362597e-26 -4.42355752e-09] [ 9.46371834e-28 3.91028799e-27 6.72769692e-10] [ 9.48533453e-28 3.91028799e-27 6.72769692e-10] [ 9.46371834e-28 3.91028799e-27 6.72769692e-10] [-3.60350835e-27 -1.50117470e-26 -2.57887030e-09] [-3.60458916e-27 -1.50108110e-26 -2.57887030e-09] [-3.60350835e-27 -1.50070670e-26 -2.57887030e-09] [ 5.61161832e-27 2.33024773e-26 4.00602736e-09] [ 5.61161832e-27 2.33024773e-26 4.00602736e-09] [ 5.61269913e-27 2.33024773e-26 4.00602736e-09] [ 3.36381233e-27 1.39771205e-26 2.40247984e-09] [ 3.36408253e-27 1.39771205e-26 2.40247984e-09] [ 3.36408253e-27 1.39771205e-26 2.40247984e-09] [-5.20573562e-27 -2.16218209e-26 -3.71650148e-09] [-5.20620848e-27 -2.16218209e-26 -3.71650148e-09] [-5.20512767e-27 -2.16180769e-26 -3.71650148e-09] [ 3.40223163e-27 1.41752912e-26 2.43589919e-09] [ 3.40007001e-27 1.41790352e-26 2.43589919e-09] [ 3.40202898e-27 1.41771632e-26 2.43589919e-09] [-5.75514189e-28 -2.39115155e-27 -4.11006932e-10] [-5.75514189e-28 -2.39115155e-27 -4.11006932e-10] [-5.75514189e-28 -2.39115155e-27 -4.11006932e-10] [-5.31820495e-27 -2.21079039e-26 -3.79940908e-09] [-5.31797697e-27 -2.21079039e-26 -3.79940908e-09] [-5.31635575e-27 -2.21079039e-26 -3.79940908e-09] [-3.26344776e-27 -1.35473078e-26 -2.32868125e-09] [-3.26290735e-27 -1.35477758e-26 -2.32868125e-09] [-3.26182654e-27 -1.35477758e-26 -2.32868125e-09] [ 3.24032249e-27 1.34846274e-26 2.31718333e-09] [ 3.23789067e-27 1.34846274e-26 2.31718333e-09] [ 3.24032249e-27 1.34846274e-26 2.31718333e-09] [-2.35254751e-27 -9.75267939e-27 -1.67699854e-09] [-2.34714347e-27 -9.75642343e-27 -1.67699854e-09] [-2.35146670e-27 -9.75361540e-27 -1.67699854e-09] [ 5.17443875e-27 2.15511985e-26 3.70307533e-09] [ 5.17768117e-27 2.15474544e-26 3.70307533e-09] [ 5.17443875e-27 2.15511985e-26 3.70307533e-09]] stress = [ 1.98541854e-11 1.98541854e-11 -7.55167611e-11 1.17684793e-26 -2.06081045e-26 4.71906961e-28] energy per atom = -0.34000000000656844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0