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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 12:37:43 -33.503302 4.083863 BFGS: 1 12:37:43 -34.193801 3.513714 BFGS: 2 12:37:43 -34.750562 3.006499 BFGS: 3 12:37:43 -35.212526 2.544521 BFGS: 4 12:37:43 -35.596331 2.120119 BFGS: 5 12:37:43 -35.911637 1.728858 BFGS: 6 12:37:43 -36.165258 1.367640 BFGS: 7 12:37:43 -36.362605 1.034038 BFGS: 8 12:37:43 -36.508273 0.726013 BFGS: 9 12:37:43 -36.606319 0.441782 BFGS: 10 12:37:43 -36.660390 0.179748 BFGS: 11 12:37:43 -36.674205 0.057003 BFGS: 12 12:37:44 -36.674520 0.050969 BFGS: 13 12:37:44 -36.675112 0.039258 BFGS: 14 12:37:44 -36.676304 0.052967 BFGS: 15 12:37:44 -36.678173 0.070839 BFGS: 16 12:37:44 -36.680402 0.102243 BFGS: 17 12:37:44 -36.682818 0.134256 BFGS: 18 12:37:44 -36.687385 0.188193 BFGS: 19 12:37:44 -36.692671 0.257182 BFGS: 20 12:37:44 -36.708952 0.361765 BFGS: 21 12:37:44 -36.773556 0.963358 BFGS: 22 12:37:44 -36.828174 1.932719 BFGS: 23 12:37:44 -36.839225 2.076405 BFGS: 24 12:37:44 -36.851355 1.838403 BFGS: 25 12:37:44 -36.857864 1.938342 BFGS: 26 12:37:44 -36.859084 1.963748 BFGS: 27 12:37:44 -36.860430 1.994961 BFGS: 28 12:37:44 -36.861412 1.999923 BFGS: 29 12:37:44 -36.870847 1.984268 BFGS: 30 12:37:44 -36.886996 1.877705 BFGS: 31 12:37:44 -36.936026 1.456380 BFGS: 32 12:37:44 -37.022024 0.804476 BFGS: 33 12:37:44 -37.106953 0.319611 BFGS: 34 12:37:44 -37.124080 0.140387 BFGS: 35 12:37:44 -37.126548 0.066621 BFGS: 36 12:37:44 -37.127160 0.013565 BFGS: 37 12:37:44 -37.127178 0.002455 BFGS: 38 12:37:44 -37.127179 0.000051 BFGS: 39 12:37:44 -37.127179 0.000002 BFGS: 40 12:37:44 -37.127179 0.000000 BFGS: 41 12:37:44 -37.127179 0.000000 Minimization converged after 41 steps. Maximum force component: 1.327928635108666e-09 eV/Angstrom Maximum stress component: 2.1405458927995052e-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([4.6937850182311, 4.6937850182311, 4.6937850182311]) forces = [[-6.88829565e-10 -6.88829565e-10 -6.88829565e-10] [ 6.88829565e-10 6.88829565e-10 -6.88829565e-10] [ 6.88829565e-10 -6.88829565e-10 6.88829565e-10] [-6.88829565e-10 6.88829565e-10 6.88829565e-10] [-1.32792864e-09 -1.32792864e-09 -1.32792864e-09] [ 1.32792864e-09 1.32792864e-09 -1.32792864e-09] [ 1.32792864e-09 -1.32792864e-09 1.32792864e-09] [-1.32792864e-09 1.32792864e-09 1.32792864e-09]] stress = [-2.14054589e-10 -2.14054589e-10 -2.14054589e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.640897421986145 =============================================== ==== 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 12:37:47 -36.117240 1.204482 BFGS: 1 12:37:47 -36.284754 0.903131 BFGS: 2 12:37:48 -36.553363 0.403375 BFGS: 3 12:37:48 -36.626764 0.254844 BFGS: 4 12:37:48 -36.659856 0.167568 BFGS: 5 12:37:48 -36.669422 0.117622 BFGS: 6 12:37:48 -36.672303 0.121376 BFGS: 7 12:37:48 -36.674265 0.137364 BFGS: 8 12:37:48 -36.676995 0.131180 BFGS: 9 12:37:48 -36.679438 0.092411 BFGS: 10 12:37:48 -36.681079 0.083231 BFGS: 11 12:37:48 -36.681901 0.077660 BFGS: 12 12:37:48 -36.683109 0.069385 BFGS: 13 12:37:48 -36.686889 0.063985 BFGS: 14 12:37:48 -36.696389 0.145569 BFGS: 15 12:37:48 -36.703108 0.229752 BFGS: 16 12:37:48 -36.710048 0.242194 BFGS: 17 12:37:48 -36.787062 0.809986 BFGS: 18 12:37:48 -37.029573 0.839791 BFGS: 19 12:37:48 -37.089630 0.503085 BFGS: 20 12:37:48 -37.099554 0.352791 BFGS: 21 12:37:48 -37.124099 0.082930 BFGS: 22 12:37:48 -37.125686 0.079724 BFGS: 23 12:37:48 -37.126418 0.047329 BFGS: 24 12:37:48 -37.126586 0.042747 BFGS: 25 12:37:48 -37.127179 0.002334 BFGS: 26 12:37:48 -37.127179 0.000203 BFGS: 27 12:37:49 -37.127179 0.000003 BFGS: 28 12:37:49 -37.127179 0.000000 BFGS: 29 12:37:49 -37.127179 0.000000 Minimization converged after 29 steps. Maximum force component: 2.4731811378945574e-09 eV/Angstrom Maximum stress component: 9.108591448641195e-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([4.693785018420961, 4.693785018420961, 4.693785018420961]) forces = [[ 7.27191571e-10 7.27191571e-10 7.27191571e-10] [-7.27191571e-10 -7.27191571e-10 7.27191571e-10] [-7.27191571e-10 7.27191571e-10 -7.27191571e-10] [ 7.27191571e-10 -7.27191571e-10 -7.27191571e-10] [-2.47318114e-09 -2.47318114e-09 -2.47318114e-09] [ 2.47318114e-09 2.47318114e-09 -2.47318114e-09] [ 2.47318114e-09 -2.47318114e-09 2.47318114e-09] [-2.47318114e-09 2.47318114e-09 2.47318114e-09]] stress = [-9.10859145e-11 -9.10859145e-11 -9.10859145e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.640897421986148 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0