element(s): ['Mn', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5145', '0.75636957', '1.4841599', '0.83486098', '0.90227726', '0.84324685', '0.57310485', '0.92746801', '0.23477875'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Pd', 'Pd'] representative atom coordinates = [[0.83486098 0.25 0.90227726] [0.84324685 0.25 0.57310485] [0.92746801 0.25 0.23477875]] spacegroup = 62 cell = [[5.5145, 0, 0], [0, 4.171, 0], [0, 0, 8.1844]] ========================================= Step Time Energy fmax BFGS: 0 13:38:29 -46.357286 4.0530 BFGS: 1 13:38:29 -46.949751 3.7009 BFGS: 2 13:38:29 -47.515094 3.3331 BFGS: 3 13:38:29 -48.058151 2.9586 BFGS: 4 13:38:29 -48.583754 2.5859 BFGS: 5 13:38:29 -49.095739 2.2219 BFGS: 6 13:38:29 -49.596054 2.0182 BFGS: 7 13:38:29 -50.084356 2.0569 BFGS: 8 13:38:29 -50.558205 2.0710 BFGS: 9 13:38:29 -51.013766 2.0502 BFGS: 10 13:38:29 -51.446846 1.9882 BFGS: 11 13:38:29 -51.854045 1.8837 BFGS: 12 13:38:29 -52.233806 1.7396 BFGS: 13 13:38:29 -52.587205 1.6326 BFGS: 14 13:38:29 -52.918265 1.9779 BFGS: 15 13:38:29 -53.233700 2.2848 BFGS: 16 13:38:29 -53.542157 2.5413 BFGS: 17 13:38:29 -53.853415 2.7348 BFGS: 18 13:38:29 -54.178042 2.8497 BFGS: 19 13:38:29 -54.525133 2.8612 BFGS: 20 13:38:29 -54.848776 2.7503 BFGS: 21 13:38:29 -55.160370 2.5199 BFGS: 22 13:38:29 -55.464141 2.1809 BFGS: 23 13:38:29 -55.759030 2.0422 BFGS: 24 13:38:29 -56.038953 1.8703 BFGS: 25 13:38:29 -56.291169 1.5884 BFGS: 26 13:38:29 -56.497119 1.2224 BFGS: 27 13:38:29 -56.641492 0.8462 BFGS: 28 13:38:29 -56.735494 0.7451 BFGS: 29 13:38:29 -56.810031 0.9199 BFGS: 30 13:38:29 -56.876639 1.0205 BFGS: 31 13:38:29 -56.932920 1.0781 BFGS: 32 13:38:29 -56.979604 1.0911 BFGS: 33 13:38:29 -57.036983 1.0396 BFGS: 34 13:38:29 -57.109912 0.9450 BFGS: 35 13:38:29 -57.176189 0.8316 BFGS: 36 13:38:29 -57.232883 0.7074 BFGS: 37 13:38:29 -57.280523 0.6938 BFGS: 38 13:38:29 -57.320795 0.7115 BFGS: 39 13:38:29 -57.355536 0.6951 BFGS: 40 13:38:29 -57.386522 0.6429 BFGS: 41 13:38:29 -57.415185 0.5528 BFGS: 42 13:38:29 -57.442148 0.4212 BFGS: 43 13:38:29 -57.466385 0.2335 BFGS: 44 13:38:29 -57.478228 0.1773 BFGS: 45 13:38:29 -57.486114 0.1518 BFGS: 46 13:38:29 -57.488930 0.1073 BFGS: 47 13:38:29 -57.491374 0.1175 BFGS: 48 13:38:29 -57.494408 0.1392 BFGS: 49 13:38:29 -57.497209 0.1421 BFGS: 50 13:38:29 -57.499507 0.1570 BFGS: 51 13:38:29 -57.501447 0.1582 BFGS: 52 13:38:29 -57.503162 0.1189 BFGS: 53 13:38:29 -57.504876 0.1206 BFGS: 54 13:38:29 -57.506978 0.1107 BFGS: 55 13:38:29 -57.509384 0.0816 BFGS: 56 13:38:30 -57.511509 0.0917 BFGS: 57 13:38:30 -57.513007 0.0932 BFGS: 58 13:38:30 -57.513980 0.0753 BFGS: 59 13:38:30 -57.514667 0.0522 BFGS: 60 13:38:30 -57.515223 0.0523 BFGS: 61 13:38:30 -57.515593 0.0426 BFGS: 62 13:38:30 -57.515793 0.0426 BFGS: 63 13:38:30 -57.515907 0.0337 BFGS: 64 13:38:30 -57.515976 0.0187 BFGS: 65 13:38:30 -57.516006 0.0055 BFGS: 66 13:38:30 -57.516012 0.0018 BFGS: 67 13:38:30 -57.516013 0.0006 BFGS: 68 13:38:30 -57.516013 0.0001 BFGS: 69 13:38:30 -57.516013 0.0000 BFGS: 70 13:38:30 -57.516013 0.0000 BFGS: 71 13:38:30 -57.516013 0.0000 BFGS: 72 13:38:30 -57.516013 0.0000 BFGS: 73 13:38:30 -57.516013 0.0000 BFGS: 74 13:38:30 -57.516013 0.0000 Minimization converged after 74 steps. Maximum force component: 2.571899933054658e-09 eV/Angstrom Maximum stress component: 1.67585614505137e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.92607821 0.25 0.98457584] [0.57392179 0.75 0.48457584] [0.07392179 0.75 0.01542416] [0.42607821 0.25 0.51542416] [0.90178674 0.25 0.59188748] [0.59821326 0.75 0.09188748] [0.09821326 0.75 0.40811252] [0.40178674 0.25 0.90811252] [0.76734736 0.25 0.29426755] [0.73265264 0.75 0.79426755] [0.23265264 0.75 0.70573245] [0.26734736 0.25 0.20573245]] cellpar = Cell([[5.127321888662015, -6.1532132977678745e-37, 0.0], [-1.5103553943683543e-35, 3.947262174098419, 0.0], [0.0, 0.0, 8.60774838894419]]) forces = [[ 1.64440142e-09 7.78460203e-31 -1.39771736e-09] [-1.64440142e-09 1.97341865e-46 -1.39771736e-09] [-1.64440142e-09 -7.78460203e-31 1.39771736e-09] [ 1.64440142e-09 -1.97341865e-46 1.39771736e-09] [-2.57189993e-09 7.78460203e-31 2.56301209e-09] [ 2.57189993e-09 2.33538061e-30 2.56301209e-09] [ 2.57189993e-09 -7.78460203e-31 -2.56301209e-09] [-2.57189993e-09 2.33538061e-30 -2.56301209e-09] [-1.25206514e-09 1.16769030e-30 -1.09317433e-09] [ 1.25206514e-09 3.89230101e-31 -1.09317433e-09] [ 1.25206514e-09 -1.94615051e-30 1.09317433e-09] [-1.25206514e-09 -3.89230101e-31 1.09317433e-09]] stress = [-1.22541072e-10 -1.22835526e-10 -1.67585615e-10 0.00000000e+00 0.00000000e+00 -1.90323913e-46] energy per atom = -4.793001071877136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0