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 17:51:37 -130.462162 1.053366 BFGS: 1 17:51:38 -130.538862 0.995607 BFGS: 2 17:51:38 -130.736685 0.797691 BFGS: 3 17:51:38 -130.864502 0.600092 BFGS: 4 17:51:39 -130.938657 0.406525 BFGS: 5 17:51:39 -130.980932 0.312370 BFGS: 6 17:51:40 -131.008215 0.273067 BFGS: 7 17:51:40 -131.035827 0.181147 BFGS: 8 17:51:41 -131.041629 0.162609 BFGS: 9 17:51:41 -131.044529 0.138945 BFGS: 10 17:51:41 -131.047309 0.125230 BFGS: 11 17:51:41 -131.050647 0.125901 BFGS: 12 17:51:41 -131.053831 0.140982 BFGS: 13 17:51:41 -131.057640 0.162384 BFGS: 14 17:51:42 -131.063463 0.183073 BFGS: 15 17:51:42 -131.073023 0.190794 BFGS: 16 17:51:43 -131.082868 0.197053 BFGS: 17 17:51:44 -131.093737 0.224329 BFGS: 18 17:51:45 -131.105548 0.236209 BFGS: 19 17:51:45 -131.118055 0.232331 BFGS: 20 17:51:46 -131.130912 0.234549 BFGS: 21 17:51:46 -131.143755 0.281121 BFGS: 22 17:51:47 -131.156421 0.318217 BFGS: 23 17:51:48 -131.166726 0.320101 BFGS: 24 17:51:48 -131.177014 0.286029 BFGS: 25 17:51:49 -131.185203 0.229076 BFGS: 26 17:51:50 -131.190521 0.185497 BFGS: 27 17:51:51 -131.195722 0.191283 BFGS: 28 17:51:52 -131.201780 0.178644 BFGS: 29 17:51:53 -131.209086 0.142053 BFGS: 30 17:51:54 -131.216064 0.132160 BFGS: 31 17:51:55 -131.220785 0.082974 BFGS: 32 17:51:55 -131.223103 0.064560 BFGS: 33 17:51:56 -131.224234 0.050868 BFGS: 34 17:51:57 -131.225084 0.053354 BFGS: 35 17:51:58 -131.225882 0.055370 BFGS: 36 17:51:59 -131.226467 0.049288 BFGS: 37 17:51:59 -131.226810 0.039204 BFGS: 38 17:52:00 -131.227055 0.034629 BFGS: 39 17:52:00 -131.227347 0.038343 BFGS: 40 17:52:00 -131.227726 0.041657 BFGS: 41 17:52:01 -131.228116 0.033248 BFGS: 42 17:52:01 -131.228417 0.029886 BFGS: 43 17:52:02 -131.228633 0.029744 BFGS: 44 17:52:03 -131.228806 0.021166 BFGS: 45 17:52:03 -131.228949 0.024560 BFGS: 46 17:52:04 -131.229058 0.023955 BFGS: 47 17:52:05 -131.229150 0.018154 BFGS: 48 17:52:05 -131.229242 0.014881 BFGS: 49 17:52:06 -131.229320 0.014433 BFGS: 50 17:52:06 -131.229360 0.010326 BFGS: 51 17:52:07 -131.229373 0.006001 BFGS: 52 17:52:07 -131.229378 0.002955 BFGS: 53 17:52:08 -131.229381 0.001701 BFGS: 54 17:52:08 -131.229381 0.001077 BFGS: 55 17:52:09 -131.229382 0.000955 BFGS: 56 17:52:09 -131.229382 0.000776 BFGS: 57 17:52:10 -131.229382 0.000405 BFGS: 58 17:52:10 -131.229383 0.000320 BFGS: 59 17:52:11 -131.229383 0.000281 BFGS: 60 17:52:11 -131.229383 0.000194 BFGS: 61 17:52:11 -131.229383 0.000098 BFGS: 62 17:52:12 -131.229383 0.000040 BFGS: 63 17:52:13 -131.229383 0.000018 BFGS: 64 17:52:13 -131.229383 0.000012 BFGS: 65 17:52:14 -131.229383 0.000008 BFGS: 66 17:52:14 -131.229383 0.000005 BFGS: 67 17:52:15 -131.229383 0.000002 BFGS: 68 17:52:15 -131.229383 0.000000 BFGS: 69 17:52:15 -131.229383 0.000000 BFGS: 70 17:52:16 -131.229383 0.000000 Minimization converged after 70 steps. Maximum force component: 3.376549235958176e-09 eV/Angstrom Maximum stress component: 6.151715420554779e-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([[10.990795396924568, -1.4851352862903005e-35, 0.0], [-8.222531787584895e-36, 3.928073638089907, 0.0], [0.0, 0.0, 8.1999086369604]]) forces = [[ 8.42185997e-10 -1.13800694e-45 -5.87378282e-10] [-8.42185997e-10 1.13800694e-45 -5.87378282e-10] [-8.42185997e-10 1.13800694e-45 5.87378282e-10] [ 8.42185997e-10 -3.87337966e-31 5.87378282e-10] [ 3.48550321e-10 -3.09870373e-30 -1.54514780e-10] [-3.48550321e-10 4.64805559e-30 -1.54514780e-10] [-3.48550321e-10 4.70979908e-46 1.54514780e-10] [ 3.48550321e-10 -3.87337966e-30 1.54514780e-10] [ 3.37654924e-09 1.54935186e-30 -8.68977515e-10] [-3.37654924e-09 4.56257462e-45 -8.68977515e-10] [-3.37654924e-09 -7.74675931e-31 8.68977515e-10] [ 3.37654924e-09 1.54935186e-30 8.68977515e-10] [-1.92584350e-10 -1.54935186e-30 1.22105621e-09] [ 1.92584350e-10 3.09870373e-30 1.22105621e-09] [ 1.92584350e-10 1.54935186e-30 -1.22105621e-09] [-1.92584350e-10 -3.09870373e-30 -1.22105621e-09] [ 2.44770680e-09 1.54935186e-30 -4.84085969e-10] [-2.44770680e-09 -4.64805559e-30 -4.84085969e-10] [-2.44770680e-09 -1.54935186e-30 4.84085969e-10] [ 2.44770680e-09 1.54935186e-30 4.84085969e-10] [ 1.07826980e-09 1.54935186e-30 8.88847470e-10] [-1.07826980e-09 -1.54935186e-30 8.88847470e-10] [-1.07826980e-09 -7.74675931e-31 -8.88847470e-10] [ 1.07826980e-09 4.64805559e-30 -8.88847470e-10]] stress = [-3.11855654e-11 -6.15171542e-11 7.91405790e-12 0.00000000e+00 0.00000000e+00 -1.14201473e-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