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 13:30:09 -46.357286 4.053034 BFGS: 1 13:30:09 -46.949751 3.700864 BFGS: 2 13:30:09 -47.515094 3.333098 BFGS: 3 13:30:09 -48.058151 2.958612 BFGS: 4 13:30:09 -48.583754 2.585892 BFGS: 5 13:30:09 -49.095739 2.221877 BFGS: 6 13:30:09 -49.596054 2.018156 BFGS: 7 13:30:09 -50.084356 2.056931 BFGS: 8 13:30:09 -50.558205 2.070987 BFGS: 9 13:30:09 -51.013766 2.050161 BFGS: 10 13:30:09 -51.446846 1.988229 BFGS: 11 13:30:09 -51.854045 1.883660 BFGS: 12 13:30:09 -52.233806 1.739645 BFGS: 13 13:30:09 -52.587205 1.632649 BFGS: 14 13:30:09 -52.918265 1.977947 BFGS: 15 13:30:09 -53.233700 2.284758 BFGS: 16 13:30:09 -53.542157 2.541289 BFGS: 17 13:30:09 -53.853415 2.734844 BFGS: 18 13:30:09 -54.178042 2.849722 BFGS: 19 13:30:09 -54.525133 2.861187 BFGS: 20 13:30:09 -54.848776 2.750297 BFGS: 21 13:30:09 -55.160370 2.519931 BFGS: 22 13:30:09 -55.464141 2.180889 BFGS: 23 13:30:09 -55.759030 2.042217 BFGS: 24 13:30:09 -56.038953 1.870346 BFGS: 25 13:30:09 -56.291169 1.588393 BFGS: 26 13:30:09 -56.497119 1.222407 BFGS: 27 13:30:09 -56.641492 0.846162 BFGS: 28 13:30:09 -56.735494 0.745061 BFGS: 29 13:30:09 -56.810031 0.919915 BFGS: 30 13:30:09 -56.876639 1.020470 BFGS: 31 13:30:09 -56.932920 1.078055 BFGS: 32 13:30:09 -56.979604 1.091081 BFGS: 33 13:30:09 -57.036983 1.039597 BFGS: 34 13:30:09 -57.109912 0.945037 BFGS: 35 13:30:09 -57.176189 0.831609 BFGS: 36 13:30:09 -57.232883 0.707361 BFGS: 37 13:30:09 -57.280523 0.693774 BFGS: 38 13:30:09 -57.320795 0.711459 BFGS: 39 13:30:09 -57.355536 0.695100 BFGS: 40 13:30:09 -57.386522 0.642902 BFGS: 41 13:30:09 -57.415185 0.552812 BFGS: 42 13:30:09 -57.442148 0.421165 BFGS: 43 13:30:09 -57.466385 0.233542 BFGS: 44 13:30:09 -57.478228 0.177251 BFGS: 45 13:30:09 -57.486114 0.151814 BFGS: 46 13:30:09 -57.488930 0.107264 BFGS: 47 13:30:09 -57.491374 0.117481 BFGS: 48 13:30:09 -57.494408 0.139225 BFGS: 49 13:30:09 -57.497209 0.142117 BFGS: 50 13:30:09 -57.499507 0.156989 BFGS: 51 13:30:09 -57.501447 0.158170 BFGS: 52 13:30:09 -57.503162 0.118937 BFGS: 53 13:30:09 -57.504876 0.120582 BFGS: 54 13:30:09 -57.506978 0.110748 BFGS: 55 13:30:09 -57.509384 0.081562 BFGS: 56 13:30:09 -57.511509 0.091666 BFGS: 57 13:30:09 -57.513007 0.093191 BFGS: 58 13:30:09 -57.513980 0.075346 BFGS: 59 13:30:09 -57.514667 0.052190 BFGS: 60 13:30:09 -57.515223 0.052253 BFGS: 61 13:30:09 -57.515593 0.042642 BFGS: 62 13:30:09 -57.515793 0.042601 BFGS: 63 13:30:09 -57.515907 0.033656 BFGS: 64 13:30:09 -57.515976 0.018666 BFGS: 65 13:30:09 -57.516006 0.005479 BFGS: 66 13:30:09 -57.516012 0.001757 BFGS: 67 13:30:09 -57.516013 0.000567 BFGS: 68 13:30:09 -57.516013 0.000139 BFGS: 69 13:30:09 -57.516013 0.000015 BFGS: 70 13:30:09 -57.516013 0.000004 BFGS: 71 13:30:09 -57.516013 0.000001 BFGS: 72 13:30:09 -57.516013 0.000000 BFGS: 73 13:30:09 -57.516013 0.000000 BFGS: 74 13:30:09 -57.516013 0.000000 Minimization converged after 74 steps. Maximum force component: 2.5719030135847383e-09 eV/Angstrom Maximum stress component: 1.6758416404309487e-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, 3.752353246874545e-36, 0.0], [-4.955439486649565e-36, 3.9472621740984186, 0.0], [0.0, 0.0, 8.607748388944191]]) forces = [[ 1.64440388e-09 3.89230101e-31 -1.39771368e-09] [-1.64440388e-09 -3.89230101e-31 -1.39771368e-09] [-1.64440388e-09 -3.89230101e-31 1.39771368e-09] [ 1.64440388e-09 3.89230101e-31 1.39771368e-09] [-2.57190301e-09 -1.55692041e-30 2.56298980e-09] [ 2.57190301e-09 3.11384081e-30 2.56298980e-09] [ 2.57190301e-09 3.11384081e-30 -2.56298980e-09] [-2.57190301e-09 -3.11384081e-30 -2.56298980e-09] [-1.25206176e-09 1.55692041e-30 -1.09315688e-09] [ 1.25206176e-09 9.16302525e-46 -1.09315688e-09] [ 1.25206176e-09 -1.55692041e-30 1.09315688e-09] [-1.25206176e-09 -9.16302525e-46 1.09315688e-09]] stress = [-1.22540415e-10 -1.22834863e-10 -1.67584164e-10 0.00000000e+00 0.00000000e+00 -6.24444825e-47] energy per atom = -4.7930010718771365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0