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 09:25:35 -130.462162 1.0534 BFGS: 1 09:25:35 -130.538862 0.9956 BFGS: 2 09:25:35 -130.736685 0.7977 BFGS: 3 09:25:35 -130.864502 0.6001 BFGS: 4 09:25:35 -130.938657 0.4065 BFGS: 5 09:25:35 -130.980932 0.3124 BFGS: 6 09:25:35 -131.008215 0.2731 BFGS: 7 09:25:35 -131.035827 0.1811 BFGS: 8 09:25:35 -131.041629 0.1626 BFGS: 9 09:25:35 -131.044529 0.1389 BFGS: 10 09:25:35 -131.047309 0.1252 BFGS: 11 09:25:35 -131.050647 0.1259 BFGS: 12 09:25:35 -131.053831 0.1410 BFGS: 13 09:25:35 -131.057640 0.1624 BFGS: 14 09:25:35 -131.063463 0.1831 BFGS: 15 09:25:35 -131.073023 0.1908 BFGS: 16 09:25:35 -131.082868 0.1971 BFGS: 17 09:25:35 -131.093737 0.2243 BFGS: 18 09:25:35 -131.105548 0.2362 BFGS: 19 09:25:35 -131.118055 0.2323 BFGS: 20 09:25:35 -131.130912 0.2345 BFGS: 21 09:25:35 -131.143755 0.2811 BFGS: 22 09:25:35 -131.156421 0.3182 BFGS: 23 09:25:35 -131.166726 0.3201 BFGS: 24 09:25:35 -131.177014 0.2860 BFGS: 25 09:25:35 -131.185203 0.2291 BFGS: 26 09:25:35 -131.190521 0.1855 BFGS: 27 09:25:36 -131.195722 0.1913 BFGS: 28 09:25:36 -131.201780 0.1786 BFGS: 29 09:25:36 -131.209086 0.1421 BFGS: 30 09:25:36 -131.216064 0.1322 BFGS: 31 09:25:36 -131.220785 0.0830 BFGS: 32 09:25:36 -131.223103 0.0646 BFGS: 33 09:25:36 -131.224234 0.0509 BFGS: 34 09:25:36 -131.225084 0.0534 BFGS: 35 09:25:36 -131.225882 0.0554 BFGS: 36 09:25:36 -131.226467 0.0493 BFGS: 37 09:25:36 -131.226810 0.0392 BFGS: 38 09:25:36 -131.227055 0.0346 BFGS: 39 09:25:36 -131.227347 0.0383 BFGS: 40 09:25:36 -131.227726 0.0417 BFGS: 41 09:25:36 -131.228116 0.0332 BFGS: 42 09:25:36 -131.228417 0.0299 BFGS: 43 09:25:36 -131.228633 0.0297 BFGS: 44 09:25:36 -131.228806 0.0212 BFGS: 45 09:25:36 -131.228949 0.0246 BFGS: 46 09:25:36 -131.229058 0.0240 BFGS: 47 09:25:36 -131.229150 0.0182 BFGS: 48 09:25:36 -131.229242 0.0149 BFGS: 49 09:25:36 -131.229320 0.0144 BFGS: 50 09:25:36 -131.229360 0.0103 BFGS: 51 09:25:36 -131.229373 0.0060 BFGS: 52 09:25:36 -131.229378 0.0030 BFGS: 53 09:25:36 -131.229381 0.0017 BFGS: 54 09:25:36 -131.229381 0.0011 BFGS: 55 09:25:36 -131.229382 0.0010 BFGS: 56 09:25:36 -131.229382 0.0008 BFGS: 57 09:25:36 -131.229382 0.0004 BFGS: 58 09:25:36 -131.229383 0.0003 BFGS: 59 09:25:36 -131.229383 0.0003 BFGS: 60 09:25:36 -131.229383 0.0002 BFGS: 61 09:25:36 -131.229383 0.0001 BFGS: 62 09:25:36 -131.229383 0.0000 BFGS: 63 09:25:36 -131.229383 0.0000 BFGS: 64 09:25:36 -131.229383 0.0000 BFGS: 65 09:25:36 -131.229383 0.0000 BFGS: 66 09:25:36 -131.229383 0.0000 BFGS: 67 09:25:36 -131.229383 0.0000 BFGS: 68 09:25:36 -131.229383 0.0000 BFGS: 69 09:25:36 -131.229383 0.0000 BFGS: 70 09:25:36 -131.229383 0.0000 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