element(s): ['Fe', 'Si'] AFLOW prototype label: AB_cP8_198_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.423', '0.13576725', '0.84174683'] Parameter values for parameter set 1: ['4.6544', '0.13501581', '0.84886867'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Si'] representative atom coordinates = [[0.13576725 0.13576725 0.13576725] [0.84174683 0.84174683 0.84174683]] spacegroup = 198 cell = [[4.423, 0, 0], [0, 4.423, 0], [0, 0, 4.423]] ========================================= Step Time Energy fmax BFGS: 0 15:23:52 -33.503302 4.0839 BFGS: 1 15:23:52 -34.193801 3.5137 BFGS: 2 15:23:52 -34.750562 3.0065 BFGS: 3 15:23:52 -35.212526 2.5445 BFGS: 4 15:23:52 -35.596331 2.1201 BFGS: 5 15:23:52 -35.911637 1.7289 BFGS: 6 15:23:52 -36.165258 1.3676 BFGS: 7 15:23:52 -36.362605 1.0340 BFGS: 8 15:23:52 -36.508273 0.7260 BFGS: 9 15:23:52 -36.606319 0.4418 BFGS: 10 15:23:53 -36.660390 0.1797 BFGS: 11 15:23:53 -36.674205 0.0570 BFGS: 12 15:23:53 -36.674520 0.0510 BFGS: 13 15:23:53 -36.675112 0.0393 BFGS: 14 15:23:53 -36.676304 0.0530 BFGS: 15 15:23:53 -36.678173 0.0708 BFGS: 16 15:23:53 -36.680402 0.1022 BFGS: 17 15:23:53 -36.682818 0.1343 BFGS: 18 15:23:53 -36.687385 0.1882 BFGS: 19 15:23:53 -36.692671 0.2572 BFGS: 20 15:23:53 -36.708952 0.3618 BFGS: 21 15:23:53 -36.773560 0.9634 BFGS: 22 15:23:53 -36.828178 1.9327 BFGS: 23 15:23:53 -36.839293 2.0763 BFGS: 24 15:23:53 -36.851393 1.8381 BFGS: 25 15:23:53 -36.857930 1.9381 BFGS: 26 15:23:53 -36.859172 1.9636 BFGS: 27 15:23:53 -36.860558 1.9951 BFGS: 28 15:23:53 -36.861578 2.0001 BFGS: 29 15:23:53 -36.871285 1.9830 BFGS: 30 15:23:53 -36.887882 1.8727 BFGS: 31 15:23:53 -36.938126 1.4419 BFGS: 32 15:23:53 -37.025002 0.7845 BFGS: 33 15:23:53 -37.107948 0.3103 BFGS: 34 15:23:53 -37.124234 0.1366 BFGS: 35 15:23:53 -37.126595 0.0650 BFGS: 36 15:23:53 -37.127162 0.0126 BFGS: 37 15:23:54 -37.127178 0.0023 BFGS: 38 15:23:54 -37.127179 0.0000 BFGS: 39 15:23:54 -37.127179 0.0000 BFGS: 40 15:23:54 -37.127179 0.0000 BFGS: 41 15:23:54 -37.127179 0.0000 Minimization converged after 41 steps. Maximum force component: 1.1050464371678557e-09 eV/Angstrom Maximum stress component: 1.6265379522541409e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si'] basis = [[0.18318407 0.18318407 0.18318407] [0.31681593 0.81681593 0.68318407] [0.81681593 0.68318407 0.31681593] [0.68318407 0.31681593 0.81681593] [0.80233917 0.80233917 0.80233917] [0.69766083 0.19766083 0.30233917] [0.19766083 0.30233917 0.69766083] [0.30233917 0.69766083 0.19766083]] cellpar = Cell([4.693785018308936, 4.693785018308936, 4.693785018308936]) forces = [[-4.72235790e-10 -4.72235790e-10 -4.72235790e-10] [ 4.72235790e-10 4.72235790e-10 -4.72235790e-10] [ 4.72235790e-10 -4.72235790e-10 4.72235790e-10] [-4.72235790e-10 4.72235790e-10 4.72235790e-10] [-1.10504644e-09 -1.10504644e-09 -1.10504644e-09] [ 1.10504644e-09 1.10504644e-09 -1.10504644e-09] [ 1.10504644e-09 -1.10504644e-09 1.10504644e-09] [-1.10504644e-09 1.10504644e-09 1.10504644e-09]] stress = [-1.62653795e-10 -1.62653795e-10 -1.62653795e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.640897421986148 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Si'] representative atom coordinates = [[0.13501581 0.13501581 0.13501581] [0.84886867 0.84886867 0.84886867]] spacegroup = 198 cell = [[4.6544, 0, 0], [0, 4.6544, 0], [0, 0, 4.6544]] ========================================= Step Time Energy fmax BFGS: 0 15:23:55 -36.117240 1.2045 BFGS: 1 15:23:55 -36.284754 0.9031 BFGS: 2 15:23:55 -36.553363 0.4034 BFGS: 3 15:23:55 -36.626764 0.2548 BFGS: 4 15:23:55 -36.659856 0.1676 BFGS: 5 15:23:55 -36.669422 0.1176 BFGS: 6 15:23:55 -36.672303 0.1214 BFGS: 7 15:23:55 -36.674265 0.1374 BFGS: 8 15:23:55 -36.676995 0.1312 BFGS: 9 15:23:55 -36.679438 0.0924 BFGS: 10 15:23:55 -36.681079 0.0832 BFGS: 11 15:23:55 -36.681901 0.0777 BFGS: 12 15:23:55 -36.683109 0.0694 BFGS: 13 15:23:56 -36.686889 0.0640 BFGS: 14 15:23:56 -36.696389 0.1456 BFGS: 15 15:23:56 -36.703108 0.2298 BFGS: 16 15:23:56 -36.710048 0.2422 BFGS: 17 15:23:56 -36.787062 0.8100 BFGS: 18 15:23:56 -37.029573 0.8398 BFGS: 19 15:23:56 -37.089630 0.5031 BFGS: 20 15:23:56 -37.099554 0.3528 BFGS: 21 15:23:56 -37.124099 0.0829 BFGS: 22 15:23:56 -37.125686 0.0797 BFGS: 23 15:23:56 -37.126418 0.0473 BFGS: 24 15:23:56 -37.126586 0.0427 BFGS: 25 15:23:56 -37.127179 0.0023 BFGS: 26 15:23:56 -37.127179 0.0002 BFGS: 27 15:23:56 -37.127179 0.0000 BFGS: 28 15:23:56 -37.127179 0.0000 BFGS: 29 15:23:56 -37.127179 0.0000 Minimization converged after 29 steps. Maximum force component: 2.4713634131044255e-09 eV/Angstrom Maximum stress component: 9.103588812194668e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si'] basis = [[0.18318407 0.18318407 0.18318407] [0.31681593 0.81681593 0.68318407] [0.81681593 0.68318407 0.31681593] [0.68318407 0.31681593 0.81681593] [0.80233917 0.80233917 0.80233917] [0.69766083 0.19766083 0.30233917] [0.19766083 0.30233917 0.69766083] [0.30233917 0.69766083 0.19766083]] cellpar = Cell([4.693785018421031, 4.693785018421031, 4.693785018421031]) forces = [[ 7.26191907e-10 7.26191907e-10 7.26191907e-10] [-7.26191907e-10 -7.26191907e-10 7.26191907e-10] [-7.26191907e-10 7.26191907e-10 -7.26191907e-10] [ 7.26191907e-10 -7.26191907e-10 -7.26191907e-10] [-2.47136341e-09 -2.47136341e-09 -2.47136341e-09] [ 2.47136341e-09 2.47136341e-09 -2.47136341e-09] [ 2.47136341e-09 -2.47136341e-09 2.47136341e-09] [-2.47136341e-09 2.47136341e-09 2.47136341e-09]] stress = [-9.10358881e-11 -9.10358881e-11 -9.10358881e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.640897421986147 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0