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 12:53:50 -130.462166 1.053349 BFGS: 1 12:53:50 -130.538860 0.995598 BFGS: 2 12:53:50 -130.736687 0.797727 BFGS: 3 12:53:50 -130.864506 0.600039 BFGS: 4 12:53:50 -130.938670 0.406575 BFGS: 5 12:53:50 -130.980943 0.312389 BFGS: 6 12:53:50 -131.008191 0.272961 BFGS: 7 12:53:50 -131.035858 0.180502 BFGS: 8 12:53:50 -131.041644 0.162395 BFGS: 9 12:53:51 -131.044538 0.138933 BFGS: 10 12:53:51 -131.047319 0.125318 BFGS: 11 12:53:51 -131.050641 0.126064 BFGS: 12 12:53:51 -131.053815 0.140903 BFGS: 13 12:53:51 -131.057610 0.162050 BFGS: 14 12:53:51 -131.063432 0.182786 BFGS: 15 12:53:51 -131.072962 0.190551 BFGS: 16 12:53:51 -131.082782 0.197163 BFGS: 17 12:53:52 -131.093605 0.224649 BFGS: 18 12:53:52 -131.105412 0.236756 BFGS: 19 12:53:52 -131.117950 0.232545 BFGS: 20 12:53:52 -131.130831 0.234298 BFGS: 21 12:53:52 -131.143656 0.280482 BFGS: 22 12:53:52 -131.156328 0.317953 BFGS: 23 12:53:52 -131.166694 0.320016 BFGS: 24 12:53:52 -131.176906 0.286238 BFGS: 25 12:53:52 -131.185184 0.228690 BFGS: 26 12:53:53 -131.190461 0.185541 BFGS: 27 12:53:53 -131.195697 0.191262 BFGS: 28 12:53:53 -131.201708 0.178524 BFGS: 29 12:53:53 -131.209033 0.141864 BFGS: 30 12:53:53 -131.215995 0.132436 BFGS: 31 12:53:53 -131.220750 0.083330 BFGS: 32 12:53:53 -131.223084 0.064658 BFGS: 33 12:53:53 -131.224216 0.051050 BFGS: 34 12:53:53 -131.225074 0.053393 BFGS: 35 12:53:54 -131.225870 0.055430 BFGS: 36 12:53:54 -131.226460 0.049386 BFGS: 37 12:53:54 -131.226805 0.039297 BFGS: 38 12:53:54 -131.227050 0.034603 BFGS: 39 12:53:54 -131.227342 0.038382 BFGS: 40 12:53:54 -131.227722 0.041697 BFGS: 41 12:53:54 -131.228112 0.033297 BFGS: 42 12:53:54 -131.228414 0.029820 BFGS: 43 12:53:54 -131.228630 0.029871 BFGS: 44 12:53:55 -131.228804 0.021194 BFGS: 45 12:53:55 -131.228947 0.024634 BFGS: 46 12:53:55 -131.229056 0.023997 BFGS: 47 12:53:55 -131.229149 0.018294 BFGS: 48 12:53:55 -131.229241 0.014819 BFGS: 49 12:53:55 -131.229319 0.014493 BFGS: 50 12:53:55 -131.229360 0.010403 BFGS: 51 12:53:55 -131.229374 0.006062 BFGS: 52 12:53:55 -131.229379 0.003041 BFGS: 53 12:53:55 -131.229381 0.001777 BFGS: 54 12:53:56 -131.229382 0.001022 BFGS: 55 12:53:56 -131.229382 0.001014 BFGS: 56 12:53:56 -131.229383 0.000772 BFGS: 57 12:53:56 -131.229383 0.000412 BFGS: 58 12:53:56 -131.229383 0.000325 BFGS: 59 12:53:56 -131.229383 0.000287 BFGS: 60 12:53:56 -131.229383 0.000199 BFGS: 61 12:53:56 -131.229383 0.000099 BFGS: 62 12:53:56 -131.229383 0.000046 BFGS: 63 12:53:57 -131.229383 0.000018 BFGS: 64 12:53:57 -131.229383 0.000013 BFGS: 65 12:53:57 -131.229383 0.000008 BFGS: 66 12:53:57 -131.229383 0.000006 BFGS: 67 12:53:57 -131.229383 0.000002 BFGS: 68 12:53:57 -131.229383 0.000000 BFGS: 69 12:53:57 -131.229383 0.000000 BFGS: 70 12:53:57 -131.229383 0.000000 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