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 12:33:59 -33.503302 4.083863 BFGS: 1 12:33:59 -34.193801 3.513714 BFGS: 2 12:34:00 -34.750562 3.006498 BFGS: 3 12:34:00 -35.212526 2.544520 BFGS: 4 12:34:00 -35.596331 2.120119 BFGS: 5 12:34:01 -35.911637 1.728858 BFGS: 6 12:34:01 -36.165258 1.367640 BFGS: 7 12:34:02 -36.362605 1.034038 BFGS: 8 12:34:02 -36.508273 0.726013 BFGS: 9 12:34:03 -36.606319 0.441782 BFGS: 10 12:34:03 -36.660390 0.179748 BFGS: 11 12:34:03 -36.674205 0.057003 BFGS: 12 12:34:04 -36.674520 0.050969 BFGS: 13 12:34:04 -36.675112 0.039258 BFGS: 14 12:34:05 -36.676304 0.052967 BFGS: 15 12:34:05 -36.678173 0.070839 BFGS: 16 12:34:05 -36.680402 0.102243 BFGS: 17 12:34:06 -36.682818 0.134256 BFGS: 18 12:34:06 -36.687385 0.188193 BFGS: 19 12:34:06 -36.692671 0.257183 BFGS: 20 12:34:07 -36.708952 0.361769 BFGS: 21 12:34:07 -36.773560 0.963372 BFGS: 22 12:34:07 -36.828178 1.932714 BFGS: 23 12:34:08 -36.839293 2.076288 BFGS: 24 12:34:08 -36.851393 1.838074 BFGS: 25 12:34:08 -36.857930 1.938054 BFGS: 26 12:34:09 -36.859172 1.963627 BFGS: 27 12:34:09 -36.860558 1.995142 BFGS: 28 12:34:09 -36.861578 2.000133 BFGS: 29 12:34:10 -36.871285 1.982969 BFGS: 30 12:34:10 -36.887882 1.872724 BFGS: 31 12:34:10 -36.938126 1.441892 BFGS: 32 12:34:11 -37.025002 0.784521 BFGS: 33 12:34:11 -37.107948 0.310271 BFGS: 34 12:34:11 -37.124234 0.136646 BFGS: 35 12:34:12 -37.126595 0.065017 BFGS: 36 12:34:12 -37.127162 0.012591 BFGS: 37 12:34:12 -37.127178 0.002293 BFGS: 38 12:34:13 -37.127179 0.000044 BFGS: 39 12:34:13 -37.127179 0.000002 BFGS: 40 12:34:14 -37.127179 0.000000 BFGS: 41 12:34:14 -37.127179 0.000000 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 12:34:27 -36.117240 1.204482 BFGS: 1 12:34:27 -36.284754 0.903131 BFGS: 2 12:34:27 -36.553363 0.403375 BFGS: 3 12:34:28 -36.626764 0.254844 BFGS: 4 12:34:28 -36.659856 0.167568 BFGS: 5 12:34:28 -36.669422 0.117622 BFGS: 6 12:34:29 -36.672303 0.121376 BFGS: 7 12:34:29 -36.674265 0.137364 BFGS: 8 12:34:29 -36.676995 0.131180 BFGS: 9 12:34:30 -36.679438 0.092411 BFGS: 10 12:34:30 -36.681079 0.083231 BFGS: 11 12:34:30 -36.681901 0.077660 BFGS: 12 12:34:31 -36.683109 0.069385 BFGS: 13 12:34:31 -36.686889 0.063985 BFGS: 14 12:34:31 -36.696389 0.145569 BFGS: 15 12:34:32 -36.703108 0.229752 BFGS: 16 12:34:32 -36.710048 0.242194 BFGS: 17 12:34:33 -36.787062 0.809987 BFGS: 18 12:34:33 -37.029573 0.839790 BFGS: 19 12:34:33 -37.089630 0.503086 BFGS: 20 12:34:34 -37.099554 0.352793 BFGS: 21 12:34:34 -37.124099 0.082931 BFGS: 22 12:34:34 -37.125686 0.079725 BFGS: 23 12:34:35 -37.126418 0.047329 BFGS: 24 12:34:35 -37.126586 0.042746 BFGS: 25 12:34:35 -37.127179 0.002334 BFGS: 26 12:34:35 -37.127179 0.000203 BFGS: 27 12:34:36 -37.127179 0.000003 BFGS: 28 12:34:36 -37.127179 0.000000 BFGS: 29 12:34:36 -37.127179 0.000000 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