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 16:38:44 -46.357286 4.053034 BFGS: 1 16:38:44 -46.949751 3.700864 BFGS: 2 16:38:44 -47.515094 3.333098 BFGS: 3 16:38:44 -48.058151 2.958612 BFGS: 4 16:38:44 -48.583754 2.585892 BFGS: 5 16:38:44 -49.095739 2.221877 BFGS: 6 16:38:44 -49.596054 2.018156 BFGS: 7 16:38:44 -50.084356 2.056931 BFGS: 8 16:38:45 -50.558205 2.070987 BFGS: 9 16:38:45 -51.013766 2.050161 BFGS: 10 16:38:45 -51.446846 1.988229 BFGS: 11 16:38:45 -51.854045 1.883660 BFGS: 12 16:38:45 -52.233806 1.739645 BFGS: 13 16:38:45 -52.587205 1.632649 BFGS: 14 16:38:45 -52.918265 1.977947 BFGS: 15 16:38:45 -53.233700 2.284758 BFGS: 16 16:38:45 -53.542157 2.541289 BFGS: 17 16:38:45 -53.853415 2.734844 BFGS: 18 16:38:46 -54.178042 2.849722 BFGS: 19 16:38:46 -54.525133 2.861187 BFGS: 20 16:38:46 -54.848776 2.750297 BFGS: 21 16:38:46 -55.160370 2.519931 BFGS: 22 16:38:46 -55.464141 2.180889 BFGS: 23 16:38:46 -55.759030 2.042217 BFGS: 24 16:38:46 -56.038953 1.870346 BFGS: 25 16:38:46 -56.291169 1.588393 BFGS: 26 16:38:46 -56.497119 1.222407 BFGS: 27 16:38:47 -56.641492 0.846162 BFGS: 28 16:38:47 -56.735494 0.745061 BFGS: 29 16:38:47 -56.810031 0.919915 BFGS: 30 16:38:47 -56.876639 1.020470 BFGS: 31 16:38:47 -56.932920 1.078055 BFGS: 32 16:38:47 -56.979604 1.091081 BFGS: 33 16:38:47 -57.036983 1.039597 BFGS: 34 16:38:47 -57.109912 0.945037 BFGS: 35 16:38:47 -57.176189 0.831609 BFGS: 36 16:38:48 -57.232883 0.707361 BFGS: 37 16:38:48 -57.280523 0.693774 BFGS: 38 16:38:48 -57.320795 0.711459 BFGS: 39 16:38:48 -57.355536 0.695100 BFGS: 40 16:38:48 -57.386522 0.642902 BFGS: 41 16:38:48 -57.415185 0.552812 BFGS: 42 16:38:48 -57.442148 0.421165 BFGS: 43 16:38:48 -57.466385 0.233542 BFGS: 44 16:38:48 -57.478228 0.177251 BFGS: 45 16:38:49 -57.486114 0.151814 BFGS: 46 16:38:49 -57.488930 0.107264 BFGS: 47 16:38:49 -57.491374 0.117481 BFGS: 48 16:38:49 -57.494408 0.139225 BFGS: 49 16:38:49 -57.497209 0.142117 BFGS: 50 16:38:49 -57.499507 0.156989 BFGS: 51 16:38:49 -57.501447 0.158170 BFGS: 52 16:38:49 -57.503162 0.118937 BFGS: 53 16:38:49 -57.504876 0.120582 BFGS: 54 16:38:50 -57.506978 0.110748 BFGS: 55 16:38:50 -57.509384 0.081562 BFGS: 56 16:38:50 -57.511509 0.091666 BFGS: 57 16:38:50 -57.513007 0.093191 BFGS: 58 16:38:50 -57.513980 0.075346 BFGS: 59 16:38:50 -57.514667 0.052190 BFGS: 60 16:38:50 -57.515223 0.052253 BFGS: 61 16:38:50 -57.515593 0.042642 BFGS: 62 16:38:50 -57.515793 0.042601 BFGS: 63 16:38:50 -57.515907 0.033656 BFGS: 64 16:38:51 -57.515976 0.018666 BFGS: 65 16:38:51 -57.516006 0.005479 BFGS: 66 16:38:51 -57.516012 0.001757 BFGS: 67 16:38:51 -57.516013 0.000567 BFGS: 68 16:38:51 -57.516013 0.000139 BFGS: 69 16:38:51 -57.516013 0.000015 BFGS: 70 16:38:51 -57.516013 0.000004 BFGS: 71 16:38:51 -57.516013 0.000001 BFGS: 72 16:38:52 -57.516013 0.000000 BFGS: 73 16:38:52 -57.516013 0.000000 BFGS: 74 16:38:52 -57.516013 0.000000 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