element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] 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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 15:28:08 -6.774177 1.7071 BFGS: 1 15:28:08 -6.106511 9.1559 BFGS: 2 15:28:08 -6.779648 1.6292 BFGS: 3 15:28:08 -6.591638 5.1382 BFGS: 4 15:28:08 -6.794959 0.6467 BFGS: 5 15:28:08 -6.750823 2.9812 BFGS: 6 15:28:08 -6.795542 0.6712 BFGS: 7 15:28:08 -6.752255 3.2852 BFGS: 8 15:28:08 -6.797277 0.2790 BFGS: 9 15:28:08 -6.792802 0.8986 BFGS: 10 15:28:08 -6.797642 0.1744 BFGS: 11 15:28:08 -6.792764 0.8066 BFGS: 12 15:28:08 -6.797991 0.0686 BFGS: 13 15:28:08 -6.797721 0.2406 BFGS: 14 15:28:08 -6.798137 0.0624 BFGS: 15 15:28:08 -6.798036 0.1818 BFGS: 16 15:28:08 -6.798400 0.0703 BFGS: 17 15:28:08 -6.798522 0.1356 BFGS: 18 15:28:08 -6.798700 0.1173 BFGS: 19 15:28:08 -6.798696 0.1314 BFGS: 20 15:28:08 -6.798717 0.1347 BFGS: 21 15:28:08 -6.798821 0.0112 BFGS: 22 15:28:08 -6.798826 0.0111 BFGS: 23 15:28:08 -6.798846 0.0235 BFGS: 24 15:28:08 -6.798890 0.0549 BFGS: 25 15:28:08 -6.798971 0.0835 BFGS: 26 15:28:08 -6.799102 0.0937 BFGS: 27 15:28:08 -6.799278 0.0696 BFGS: 28 15:28:08 -6.799488 0.0335 BFGS: 29 15:28:08 -6.799714 0.0802 BFGS: 30 15:28:08 -6.799898 0.0829 BFGS: 31 15:28:08 -6.799981 0.0421 BFGS: 32 15:28:08 -6.799997 0.0113 BFGS: 33 15:28:08 -6.799998 0.0020 BFGS: 34 15:28:08 -6.799999 0.0023 BFGS: 35 15:28:08 -6.799999 0.0017 BFGS: 36 15:28:08 -6.799999 0.0020 BFGS: 37 15:28:08 -6.800000 0.0019 BFGS: 38 15:28:08 -6.800000 0.0014 BFGS: 39 15:28:08 -6.800000 0.0006 BFGS: 40 15:28:08 -6.800000 0.0001 BFGS: 41 15:28:08 -6.800000 0.0000 BFGS: 42 15:28:08 -6.800000 0.0000 BFGS: 43 15:28:08 -6.800000 0.0000 BFGS: 44 15:28:08 -6.800000 0.0000 BFGS: 45 15:28:08 -6.800000 0.0000 BFGS: 46 15:28:08 -6.800000 0.0000 BFGS: 47 15:28:08 -6.800000 0.0000 BFGS: 48 15:28:08 -6.800000 0.0000 Minimization converged after 48 steps. Maximum force component: 9.460901839730695e-09 eV/Angstrom Maximum stress component: 1.7126977207590817e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.40735702e-50 1.28147140e-49 2.75000000e-01] [4.81570648e-35 0.00000000e+00 4.75000000e-01] [2.15053018e-35 6.76692915e-36 6.75000000e-01] [9.58537277e-35 0.00000000e+00 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000003e-02] [0.00000000e+00 9.57988751e-35 8.00000000e-01] [2.41025321e-36 0.00000000e+00 6.00000000e-01] [0.00000000e+00 1.25495291e-34 4.00000000e-01] [0.00000000e+00 0.00000000e+00 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 3.25751870e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.08269918119009, 6.916727251126614e-19, -3.5057463899639004e-34], [-1.541349590595045, 2.6696958031361047, -7.011347147822623e-34], [-2.862349248906839e-33, -8.262514112493673e-33, 25.170133414704637]]) forces = [[-1.98953773e-43 -5.74303907e-43 1.74950454e-09] [ 1.29697113e-29 -1.12320995e-29 -4.86071849e-09] [ 6.45697673e-43 1.86388371e-42 -5.67795722e-09] [-6.01469058e-43 -1.73621251e-42 5.28903188e-09] [-6.66383485e-43 -1.92359578e-42 5.85985838e-09] [ 4.78196909e-43 1.38037268e-42 -4.20503543e-09] [-5.70676006e-43 -1.64732468e-42 5.01825248e-09] [-1.29697113e-29 1.12320995e-29 -1.24118360e-09] [ 1.29697113e-29 -1.12320995e-29 -3.64442210e-09] [-4.41427519e-43 -1.27423343e-42 3.88170296e-09] [-1.29697113e-29 1.12320995e-29 4.07125045e-09] [ 6.98448627e-43 2.01615566e-42 -6.14182394e-09] [ 1.29697113e-29 -1.12320995e-29 -5.66662584e-09] [ 1.29697113e-29 -1.12320995e-29 2.95707814e-09] [-9.52729556e-43 -2.75016803e-42 8.37784908e-09] [-2.90849321e-43 -8.39571419e-43 2.55759014e-09] [-7.37292230e-43 -2.12828237e-42 6.48339604e-09] [ 1.04646054e-42 3.02073376e-42 -9.20207466e-09] [-4.38416902e-43 -1.26554292e-42 3.85522902e-09] [ 1.29697113e-29 -1.12320995e-29 -9.46090184e-09]] stress = [-5.23639230e-12 -5.23639230e-12 -1.71269772e-11 -3.23205523e-41 -1.11961678e-41 -2.09395491e-27] energy per atom = -0.34000000000657027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0