element(s): ['Pd', 'Ti'] AFLOW prototype label: A3B2_oC20_63_cg_g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4661', '0.32731697', '0.32657731', '0.26879299', '0.30539841', '0.7715998', '0.39420828', '0.26366438'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Ti'] representative atom coordinates = [[0. 0.26879299 0.25 ] [0.30539841 0.7715998 0.25 ] [0.39420828 0.26366438 0.25 ]] spacegroup = 63 cell = [[14.4661, 0, 0], [0, 4.735, 0], [0, 0, 4.7243]] ========================================= Step Time Energy fmax BFGS: 0 14:52:53 -86.238125 1.056238 BFGS: 1 14:52:53 -86.439392 0.892733 BFGS: 2 14:52:53 -86.860362 0.376570 BFGS: 3 14:52:53 -86.944088 0.327812 BFGS: 4 14:52:53 -86.949098 0.319269 BFGS: 5 14:52:53 -86.973312 0.258285 BFGS: 6 14:52:53 -86.982652 0.226802 BFGS: 7 14:52:53 -86.998319 0.229977 BFGS: 8 14:52:53 -87.015156 0.268506 BFGS: 9 14:52:53 -87.033543 0.285412 BFGS: 10 14:52:53 -87.053171 0.286849 BFGS: 11 14:52:53 -87.073477 0.279541 BFGS: 12 14:52:53 -87.093875 0.320355 BFGS: 13 14:52:53 -87.113812 0.358769 BFGS: 14 14:52:53 -87.132803 0.393722 BFGS: 15 14:52:53 -87.150504 0.423378 BFGS: 16 14:52:54 -87.166967 0.443596 BFGS: 17 14:52:54 -87.182043 0.439796 BFGS: 18 14:52:54 -87.198855 0.406221 BFGS: 19 14:52:54 -87.226387 0.335371 BFGS: 20 14:52:54 -87.252906 0.258339 BFGS: 21 14:52:54 -87.276110 0.192405 BFGS: 22 14:52:54 -87.292976 0.189251 BFGS: 23 14:52:54 -87.301676 0.168462 BFGS: 24 14:52:54 -87.311396 0.182873 BFGS: 25 14:52:54 -87.318905 0.193584 BFGS: 26 14:52:54 -87.323517 0.201653 BFGS: 27 14:52:54 -87.325773 0.205546 BFGS: 28 14:52:54 -87.327779 0.207928 BFGS: 29 14:52:54 -87.331608 0.209592 BFGS: 30 14:52:55 -87.340029 0.202549 BFGS: 31 14:52:55 -87.348659 0.188825 BFGS: 32 14:52:55 -87.357864 0.171977 BFGS: 33 14:52:55 -87.367369 0.163979 BFGS: 34 14:52:55 -87.376877 0.160937 BFGS: 35 14:52:55 -87.386123 0.154508 BFGS: 36 14:52:55 -87.394892 0.150725 BFGS: 37 14:52:55 -87.403024 0.153481 BFGS: 38 14:52:55 -87.410405 0.154864 BFGS: 39 14:52:55 -87.416968 0.155680 BFGS: 40 14:52:55 -87.422678 0.155277 BFGS: 41 14:52:55 -87.427521 0.153406 BFGS: 42 14:52:55 -87.431494 0.150169 BFGS: 43 14:52:55 -87.434612 0.145548 BFGS: 44 14:52:55 -87.436919 0.139308 BFGS: 45 14:52:55 -87.438556 0.130662 BFGS: 46 14:52:55 -87.439797 0.120899 BFGS: 47 14:52:55 -87.441830 0.106182 BFGS: 48 14:52:56 -87.446270 0.100903 BFGS: 49 14:52:56 -87.452226 0.091606 BFGS: 50 14:52:56 -87.458720 0.079258 BFGS: 51 14:52:56 -87.462196 0.066631 BFGS: 52 14:52:56 -87.463998 0.051270 BFGS: 53 14:52:56 -87.464484 0.031560 BFGS: 54 14:52:56 -87.464773 0.022289 BFGS: 55 14:52:56 -87.465056 0.016239 BFGS: 56 14:52:56 -87.465274 0.012712 BFGS: 57 14:52:56 -87.465391 0.005583 BFGS: 58 14:52:56 -87.465417 0.001171 BFGS: 59 14:52:56 -87.465420 0.000320 BFGS: 60 14:52:56 -87.465420 0.000093 BFGS: 61 14:52:56 -87.465420 0.000017 BFGS: 62 14:52:56 -87.465420 0.000002 BFGS: 63 14:52:56 -87.465420 0.000000 BFGS: 64 14:52:56 -87.465420 0.000000 BFGS: 65 14:52:56 -87.465420 0.000000 BFGS: 66 14:52:56 -87.465420 0.000000 Minimization converged after 66 steps. Maximum force component: 3.8893287741355204e-09 eV/Angstrom Maximum stress component: 5.619385532222264e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0.33320743 0.25 ] [0. 0.66679257 0.75 ] [0.5 0.83320743 0.25 ] [0.5 0.16679257 0.75 ] [0.29863672 0.83496459 0.25 ] [0.70136328 0.16503541 0.75 ] [0.70136328 0.83496459 0.25 ] [0.29863672 0.16503541 0.75 ] [0.79863672 0.33496459 0.25 ] [0.20136328 0.66503541 0.75 ] [0.20136328 0.33496459 0.25 ] [0.79863672 0.66503541 0.75 ] [0.39894548 0.33032685 0.25 ] [0.60105452 0.66967315 0.75 ] [0.60105452 0.33032685 0.25 ] [0.39894548 0.66967315 0.75 ] [0.89894548 0.83032685 0.25 ] [0.10105452 0.16967315 0.75 ] [0.10105452 0.83032685 0.25 ] [0.89894548 0.16967315 0.75 ]] cellpar = Cell([[14.239342185601542, -6.630227565716686e-37, 0.0], [-4.9783688464917725e-37, 4.920076702925586, 0.0], [0.0, 0.0, 4.655009327094804]]) forces = [[ 3.29230295e-46 -3.25375310e-09 1.14754840e-31] [-3.29230295e-46 3.25375310e-09 -1.14754840e-31] [ 3.29230295e-46 -3.25375310e-09 5.73774199e-32] [-3.29230295e-46 3.25375310e-09 -5.73774199e-32] [ 8.15575741e-10 -2.45594229e-09 1.72132260e-31] [-8.15575741e-10 2.45594229e-09 -1.72132260e-31] [-8.15575741e-10 -2.45594229e-09 5.73774199e-32] [ 8.15575741e-10 2.45594229e-09 -5.73774199e-32] [ 8.15575741e-10 -2.45594229e-09 -1.14754840e-31] [-8.15575741e-10 2.45594229e-09 1.14754840e-31] [-8.15575741e-10 -2.45594229e-09 5.73774199e-32] [ 8.15575741e-10 2.45594229e-09 -5.73774199e-32] [ 8.37312288e-11 3.88932877e-09 -5.73774199e-32] [-8.37312288e-11 -3.88932877e-09 1.14754840e-31] [-8.37312288e-11 3.88932877e-09 0.00000000e+00] [ 8.37312288e-11 -3.88932877e-09 5.73774199e-32] [ 8.37312288e-11 3.88932877e-09 -1.14754840e-31] [-8.37312288e-11 -3.88932877e-09 1.14754840e-31] [-8.37312288e-11 3.88932877e-09 -1.14754840e-31] [ 8.37312288e-11 -3.88932877e-09 1.72132260e-31]] stress = [-5.61938553e-11 -2.25809571e-11 1.93901297e-11 0.00000000e+00 0.00000000e+00 1.75937598e-34] energy per atom = -4.3732710096018526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0