element(s): ['Al', 'Pd'] AFLOW prototype label: AB5_oP24_62_c_5c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8451', '0.3703147', '0.75421158', '0.082272996', '0.11911481', '0.2960876', '0.78786714', '0.0414814', '0.78580356', '0.33887903', '0.45906783', '0.069998985', '0.4296433', '0.31584445', '0.11759371'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0.082273 0.25 0.11911481] [0.2960876 0.25 0.78786714] [0.0414814 0.25 0.78580356] [0.33887903 0.25 0.45906783] [0.06999898 0.25 0.4296433 ] [0.31584445 0.25 0.11759371]] spacegroup = 62 cell = [[10.8451, 0, 0], [0, 4.0161, 0], [0, 0, 8.1795]] ========================================= Step Time Energy fmax BFGS: 0 12:06:48 -130.462162 1.053366 BFGS: 1 12:06:48 -130.538862 0.995607 BFGS: 2 12:06:48 -130.736685 0.797691 BFGS: 3 12:06:48 -130.864502 0.600092 BFGS: 4 12:06:48 -130.938657 0.406525 BFGS: 5 12:06:48 -130.980932 0.312370 BFGS: 6 12:06:48 -131.008215 0.273067 BFGS: 7 12:06:48 -131.035827 0.181147 BFGS: 8 12:06:48 -131.041629 0.162609 BFGS: 9 12:06:48 -131.044529 0.138945 BFGS: 10 12:06:48 -131.047309 0.125230 BFGS: 11 12:06:48 -131.050647 0.125901 BFGS: 12 12:06:48 -131.053831 0.140982 BFGS: 13 12:06:48 -131.057640 0.162384 BFGS: 14 12:06:48 -131.063463 0.183073 BFGS: 15 12:06:48 -131.073023 0.190794 BFGS: 16 12:06:48 -131.082868 0.197053 BFGS: 17 12:06:48 -131.093737 0.224329 BFGS: 18 12:06:48 -131.105548 0.236209 BFGS: 19 12:06:48 -131.118055 0.232331 BFGS: 20 12:06:48 -131.130912 0.234549 BFGS: 21 12:06:48 -131.143755 0.281121 BFGS: 22 12:06:48 -131.156421 0.318217 BFGS: 23 12:06:48 -131.166726 0.320101 BFGS: 24 12:06:48 -131.177014 0.286029 BFGS: 25 12:06:48 -131.185203 0.229076 BFGS: 26 12:06:48 -131.190521 0.185497 BFGS: 27 12:06:48 -131.195722 0.191283 BFGS: 28 12:06:48 -131.201780 0.178644 BFGS: 29 12:06:48 -131.209086 0.142053 BFGS: 30 12:06:48 -131.216064 0.132160 BFGS: 31 12:06:48 -131.220785 0.082974 BFGS: 32 12:06:48 -131.223103 0.064560 BFGS: 33 12:06:48 -131.224234 0.050868 BFGS: 34 12:06:48 -131.225084 0.053354 BFGS: 35 12:06:48 -131.225882 0.055370 BFGS: 36 12:06:48 -131.226467 0.049288 BFGS: 37 12:06:48 -131.226810 0.039204 BFGS: 38 12:06:48 -131.227055 0.034629 BFGS: 39 12:06:48 -131.227347 0.038343 BFGS: 40 12:06:48 -131.227726 0.041657 BFGS: 41 12:06:48 -131.228116 0.033248 BFGS: 42 12:06:48 -131.228417 0.029886 BFGS: 43 12:06:48 -131.228633 0.029744 BFGS: 44 12:06:48 -131.228806 0.021166 BFGS: 45 12:06:48 -131.228949 0.024560 BFGS: 46 12:06:48 -131.229058 0.023955 BFGS: 47 12:06:48 -131.229150 0.018154 BFGS: 48 12:06:48 -131.229242 0.014881 BFGS: 49 12:06:48 -131.229320 0.014433 BFGS: 50 12:06:49 -131.229360 0.010326 BFGS: 51 12:06:49 -131.229373 0.006001 BFGS: 52 12:06:49 -131.229378 0.002955 BFGS: 53 12:06:49 -131.229381 0.001701 BFGS: 54 12:06:49 -131.229381 0.001077 BFGS: 55 12:06:49 -131.229382 0.000955 BFGS: 56 12:06:49 -131.229382 0.000776 BFGS: 57 12:06:49 -131.229382 0.000405 BFGS: 58 12:06:49 -131.229383 0.000320 BFGS: 59 12:06:49 -131.229383 0.000281 BFGS: 60 12:06:49 -131.229383 0.000194 BFGS: 61 12:06:49 -131.229383 0.000098 BFGS: 62 12:06:49 -131.229383 0.000040 BFGS: 63 12:06:49 -131.229383 0.000018 BFGS: 64 12:06:49 -131.229383 0.000012 BFGS: 65 12:06:49 -131.229383 0.000008 BFGS: 66 12:06:49 -131.229383 0.000005 BFGS: 67 12:06:49 -131.229383 0.000002 BFGS: 68 12:06:49 -131.229383 0.000000 BFGS: 69 12:06:49 -131.229383 0.000000 BFGS: 70 12:06:49 -131.229383 0.000000 Minimization converged after 70 steps. Maximum force component: 3.3765414732874616e-09 eV/Angstrom Maximum stress component: 6.15172006201024e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.07524633 0.25 0.1001139 ] [0.42475367 0.75 0.6001139 ] [0.92475367 0.75 0.8998861 ] [0.57524633 0.25 0.3998861 ] [0.30731122 0.25 0.75986022] [0.19268878 0.75 0.25986022] [0.69268878 0.75 0.24013978] [0.80731122 0.25 0.74013978] [0.05030863 0.25 0.77496577] [0.44969137 0.75 0.27496577] [0.94969137 0.75 0.22503423] [0.55030863 0.25 0.72503423] [0.33053381 0.25 0.43516448] [0.16946619 0.75 0.93516448] [0.66946619 0.75 0.56483552] [0.83053381 0.25 0.06483552] [0.06378973 0.25 0.41630954] [0.43621027 0.75 0.91630954] [0.93621027 0.75 0.58369046] [0.56378973 0.25 0.08369046] [0.31162276 0.25 0.09448251] [0.18837724 0.75 0.59448251] [0.68837724 0.75 0.90551749] [0.81162276 0.25 0.40551749]] cellpar = Cell([[10.99079539692457, -3.336031775623911e-36, 0.0], [1.1106147980931246e-36, 3.928073638089907, 0.0], [0.0, 0.0, 8.1999086369604]]) forces = [[ 8.42182305e-10 -2.55627262e-46 -5.87381385e-10] [-8.42182305e-10 6.05215571e-33 -5.87381385e-10] [-8.42182305e-10 -4.84172457e-32 5.87381385e-10] [ 8.42182305e-10 -2.55627262e-46 5.87381385e-10] [ 3.48556491e-10 1.21043114e-32 -1.54504157e-10] [-3.48556491e-10 1.05797214e-46 -1.54504157e-10] [-3.48556491e-10 1.05797214e-46 1.54504157e-10] [ 3.48556491e-10 -1.05797214e-46 1.54504157e-10] [ 3.37654147e-09 4.84172457e-32 -8.68979276e-10] [-3.37654147e-09 1.93668983e-31 -8.68979276e-10] [-3.37654147e-09 -4.84172457e-32 8.68979276e-10] [ 3.37654147e-09 -1.02488030e-45 8.68979276e-10] [-1.92585364e-10 -9.68344914e-32 1.22105545e-09] [ 1.92585364e-10 9.68344914e-32 1.22105545e-09] [ 1.92585364e-10 9.68344914e-32 -1.22105545e-09] [-1.92585364e-10 -1.93668983e-31 -1.22105545e-09] [ 2.44770581e-09 -4.84172457e-32 -4.84090624e-10] [-2.44770581e-09 4.84172457e-32 -4.84090624e-10] [-2.44770581e-09 7.42951175e-46 4.84090624e-10] [ 2.44770581e-09 -7.42951175e-46 4.84090624e-10] [ 1.07827394e-09 9.68344914e-32 8.88843064e-10] [-1.07827394e-09 9.68344914e-32 8.88843064e-10] [-1.07827394e-09 -2.42086229e-32 -8.88843064e-10] [ 1.07827394e-09 -9.68344914e-32 -8.88843064e-10]] stress = [-3.11852819e-11 -6.15172006e-11 7.91397762e-12 0.00000000e+00 0.00000000e+00 2.28402947e-33] energy per atom = -5.467890941686146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0