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_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== 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 09:25:48 -130.462166 1.0533 BFGS: 1 09:25:49 -130.538860 0.9956 BFGS: 2 09:25:49 -130.736687 0.7977 BFGS: 3 09:25:49 -130.864506 0.6000 BFGS: 4 09:25:49 -130.938670 0.4066 BFGS: 5 09:25:49 -130.980943 0.3124 BFGS: 6 09:25:49 -131.008191 0.2730 BFGS: 7 09:25:49 -131.035858 0.1805 BFGS: 8 09:25:49 -131.041644 0.1624 BFGS: 9 09:25:49 -131.044538 0.1389 BFGS: 10 09:25:49 -131.047319 0.1253 BFGS: 11 09:25:49 -131.050641 0.1261 BFGS: 12 09:25:49 -131.053815 0.1409 BFGS: 13 09:25:49 -131.057610 0.1621 BFGS: 14 09:25:49 -131.063432 0.1828 BFGS: 15 09:25:49 -131.072962 0.1906 BFGS: 16 09:25:49 -131.082782 0.1972 BFGS: 17 09:25:49 -131.093605 0.2246 BFGS: 18 09:25:49 -131.105412 0.2368 BFGS: 19 09:25:49 -131.117950 0.2325 BFGS: 20 09:25:49 -131.130831 0.2343 BFGS: 21 09:25:49 -131.143656 0.2805 BFGS: 22 09:25:49 -131.156328 0.3180 BFGS: 23 09:25:49 -131.166694 0.3200 BFGS: 24 09:25:49 -131.176906 0.2862 BFGS: 25 09:25:49 -131.185184 0.2287 BFGS: 26 09:25:49 -131.190461 0.1855 BFGS: 27 09:25:49 -131.195697 0.1913 BFGS: 28 09:25:49 -131.201708 0.1785 BFGS: 29 09:25:49 -131.209033 0.1419 BFGS: 30 09:25:49 -131.215995 0.1324 BFGS: 31 09:25:49 -131.220750 0.0833 BFGS: 32 09:25:49 -131.223084 0.0647 BFGS: 33 09:25:49 -131.224216 0.0510 BFGS: 34 09:25:49 -131.225074 0.0534 BFGS: 35 09:25:49 -131.225870 0.0554 BFGS: 36 09:25:49 -131.226460 0.0494 BFGS: 37 09:25:50 -131.226805 0.0393 BFGS: 38 09:25:50 -131.227050 0.0346 BFGS: 39 09:25:50 -131.227342 0.0384 BFGS: 40 09:25:50 -131.227722 0.0417 BFGS: 41 09:25:50 -131.228112 0.0333 BFGS: 42 09:25:50 -131.228414 0.0298 BFGS: 43 09:25:50 -131.228630 0.0299 BFGS: 44 09:25:50 -131.228804 0.0212 BFGS: 45 09:25:50 -131.228947 0.0246 BFGS: 46 09:25:50 -131.229056 0.0240 BFGS: 47 09:25:50 -131.229149 0.0183 BFGS: 48 09:25:50 -131.229241 0.0148 BFGS: 49 09:25:50 -131.229319 0.0145 BFGS: 50 09:25:50 -131.229360 0.0104 BFGS: 51 09:25:50 -131.229374 0.0061 BFGS: 52 09:25:50 -131.229379 0.0030 BFGS: 53 09:25:50 -131.229381 0.0018 BFGS: 54 09:25:50 -131.229382 0.0010 BFGS: 55 09:25:50 -131.229382 0.0010 BFGS: 56 09:25:50 -131.229383 0.0008 BFGS: 57 09:25:50 -131.229383 0.0004 BFGS: 58 09:25:50 -131.229383 0.0003 BFGS: 59 09:25:50 -131.229383 0.0003 BFGS: 60 09:25:50 -131.229383 0.0002 BFGS: 61 09:25:50 -131.229383 0.0001 BFGS: 62 09:25:50 -131.229383 0.0000 BFGS: 63 09:25:50 -131.229383 0.0000 BFGS: 64 09:25:50 -131.229383 0.0000 BFGS: 65 09:25:50 -131.229383 0.0000 BFGS: 66 09:25:50 -131.229383 0.0000 BFGS: 67 09:25:50 -131.229383 0.0000 BFGS: 68 09:25:50 -131.229383 0.0000 BFGS: 69 09:25:50 -131.229383 0.0000 BFGS: 70 09:25:50 -131.229383 0.0000 Minimization converged after 70 steps. Maximum force component: 5.009232151526131e-09 eV/Angstrom Maximum stress component: 6.597813868413159e-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 = [[0.07524455 0.25 0.10011203] [0.42475545 0.75 0.60011203] [0.92475545 0.75 0.89988797] [0.57524455 0.25 0.39988797] [0.30731129 0.25 0.75986313] [0.19268871 0.75 0.25986313] [0.69268871 0.75 0.24013687] [0.80731129 0.25 0.74013687] [0.05030889 0.25 0.77496591] [0.44969111 0.75 0.27496591] [0.94969111 0.75 0.22503409] [0.55030889 0.25 0.72503409] [0.33053465 0.25 0.43516605] [0.16946535 0.75 0.93516605] [0.66946535 0.75 0.56483395] [0.83053465 0.25 0.06483395] [0.06378914 0.25 0.41631002] [0.43621086 0.75 0.91631002] [0.93621086 0.75 0.58368998] [0.56378914 0.25 0.08368998] [0.31162234 0.25 0.09448413] [0.18837766 0.75 0.59448413] [0.68837766 0.75 0.90551587] [0.81162234 0.25 0.40551587]] cellpar = Cell([[10.990766293842738, 6.830956991965918e-36, 0.0], [4.702742810757752e-36, 3.9280767589446186, 0.0], [0.0, 0.0, 8.19992012096181]]) forces = [[ 1.30589733e-10 9.68345684e-32 -7.13935395e-10] [-1.30589733e-10 -1.93669137e-31 -7.13935395e-10] [-1.30589733e-10 -9.68345684e-32 7.13935395e-10] [ 1.30589733e-10 8.11638445e-47 7.13935395e-10] [-1.49675443e-09 5.81007410e-31 1.88468977e-09] [ 1.49675443e-09 -5.81007410e-31 1.88468977e-09] [ 1.49675443e-09 -1.93669137e-31 -1.88468977e-09] [-1.49675443e-09 1.93669137e-31 -1.88468977e-09] [ 5.00923215e-09 3.11332699e-45 -8.04386903e-10] [-5.00923215e-09 -3.11332699e-45 -8.04386903e-10] [-5.00923215e-09 -3.11332699e-45 8.04386903e-10] [ 5.00923215e-09 3.11332699e-45 8.04386903e-10] [ 2.50028375e-10 -9.68345684e-32 -2.53478312e-09] [-2.50028375e-10 -1.55397088e-46 -2.53478312e-09] [-2.50028375e-10 -1.55397088e-46 2.53478312e-09] [ 2.50028375e-10 1.55397088e-46 2.53478312e-09] [ 2.47947794e-09 1.54103970e-45 -2.48438643e-10] [-2.47947794e-09 -1.93669137e-31 -2.48438643e-10] [-2.47947794e-09 -1.54103970e-45 2.48438643e-10] [ 2.47947794e-09 -1.93669137e-31 2.48438643e-10] [ 2.12646693e-09 5.81007410e-31 2.09865239e-09] [-2.12646693e-09 -5.81007410e-31 2.09865239e-09] [-2.12646693e-09 5.81007410e-31 -2.09865239e-09] [ 2.12646693e-09 -5.81007410e-31 -2.09865239e-09]] stress = [-5.84148020e-11 -2.07614907e-11 -6.59781387e-11 0.00000000e+00 0.00000000e+00 1.42752106e-34] energy per atom = -5.448448573874287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0