element(s): ['Al', 'Pd'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.411', '1.9486601', '0.75063759', '0.10458736', '0.7698699', '0.84428789', '0.64357688', '0.81553633', '0.89485046'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.84428789 0.64357688 0.5 ] [0. 0.5 0. ] [0.10458736 0.7698699 0. ] [0.81553633 0.89485046 0.5 ]] spacegroup = 55 cell = [[5.411, 0, 0], [0, 10.5442, 0], [0, 0, 4.0617]] ========================================= Step Time Energy fmax BFGS: 0 16:06:38 -88.465846 0.9900 BFGS: 1 16:06:38 -88.514882 0.9622 BFGS: 2 16:06:38 -88.661884 0.8522 BFGS: 3 16:06:38 -88.771544 0.7252 BFGS: 4 16:06:38 -88.845904 0.5836 BFGS: 5 16:06:38 -88.888727 0.4311 BFGS: 6 16:06:38 -88.907520 0.2743 BFGS: 7 16:06:38 -88.915336 0.2209 BFGS: 8 16:06:38 -88.935876 0.2980 BFGS: 9 16:06:38 -88.944601 0.3055 BFGS: 10 16:06:38 -88.949609 0.2709 BFGS: 11 16:06:38 -88.955820 0.2175 BFGS: 12 16:06:38 -88.966511 0.1559 BFGS: 13 16:06:38 -88.979916 0.1638 BFGS: 14 16:06:38 -88.991290 0.1585 BFGS: 15 16:06:38 -88.999922 0.1897 BFGS: 16 16:06:38 -89.006040 0.1862 BFGS: 17 16:06:38 -89.014823 0.1397 BFGS: 18 16:06:38 -89.021597 0.0795 BFGS: 19 16:06:38 -89.024543 0.0515 BFGS: 20 16:06:38 -89.025171 0.0632 BFGS: 21 16:06:38 -89.025472 0.0688 BFGS: 22 16:06:38 -89.026030 0.0683 BFGS: 23 16:06:38 -89.026809 0.0533 BFGS: 24 16:06:38 -89.027488 0.0313 BFGS: 25 16:06:38 -89.027762 0.0308 BFGS: 26 16:06:38 -89.027852 0.0328 BFGS: 27 16:06:38 -89.027924 0.0321 BFGS: 28 16:06:38 -89.028023 0.0276 BFGS: 29 16:06:38 -89.028110 0.0201 BFGS: 30 16:06:38 -89.028162 0.0146 BFGS: 31 16:06:38 -89.028194 0.0134 BFGS: 32 16:06:38 -89.028230 0.0135 BFGS: 33 16:06:38 -89.028269 0.0120 BFGS: 34 16:06:38 -89.028301 0.0106 BFGS: 35 16:06:38 -89.028322 0.0111 BFGS: 36 16:06:38 -89.028338 0.0082 BFGS: 37 16:06:38 -89.028349 0.0041 BFGS: 38 16:06:38 -89.028355 0.0038 BFGS: 39 16:06:38 -89.028358 0.0036 BFGS: 40 16:06:38 -89.028361 0.0032 BFGS: 41 16:06:38 -89.028365 0.0022 BFGS: 42 16:06:38 -89.028368 0.0017 BFGS: 43 16:06:38 -89.028369 0.0006 BFGS: 44 16:06:38 -89.028370 0.0001 BFGS: 45 16:06:38 -89.028370 0.0000 BFGS: 46 16:06:38 -89.028370 0.0000 BFGS: 47 16:06:38 -89.028370 0.0000 BFGS: 48 16:06:39 -89.028370 0.0000 BFGS: 49 16:06:39 -89.028370 0.0000 Minimization converged after 49 steps. Maximum force component: 5.828421446429228e-09 eV/Angstrom Maximum stress component: 4.5396529822896114e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.48146176e-01 6.35931350e-01 5.00000000e-01] [1.51853824e-01 3.64068650e-01 5.00000000e-01] [6.51853824e-01 1.35931350e-01 5.00000000e-01] [3.48146176e-01 8.64068650e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.23433330e-01 7.63734480e-01 0.00000000e+00] [8.76566670e-01 2.36265520e-01 0.00000000e+00] [3.76566670e-01 2.63734480e-01 1.65781474e-36] [6.23433330e-01 7.36265520e-01 6.31831577e-38] [8.30451950e-01 8.94541843e-01 5.00000000e-01] [1.69548050e-01 1.05458157e-01 5.00000000e-01] [6.69548050e-01 3.94541843e-01 5.00000000e-01] [3.30451950e-01 6.05458157e-01 5.00000000e-01]] cellpar = Cell([[5.307549175736573, -9.224190526707443e-37, 0.0], [-4.7226677251610275e-36, 10.104313441982269, 0.0], [0.0, 0.0, 4.083483396146326]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.98828114e-10 2.16875075e-09 0.00000000e+00] [-5.98828114e-10 -2.16875075e-09 0.00000000e+00] [-5.98828114e-10 2.16875075e-09 0.00000000e+00] [ 5.98828114e-10 -2.16875075e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.82726419e-09 -3.79428688e-09 0.00000000e+00] [-2.82726419e-09 3.79428688e-09 0.00000000e+00] [-2.82726419e-09 -3.79428688e-09 0.00000000e+00] [ 2.82726419e-09 3.79428688e-09 0.00000000e+00] [-5.82842145e-09 -2.20090756e-09 0.00000000e+00] [ 5.82842145e-09 2.20090756e-09 0.00000000e+00] [ 5.82842145e-09 -2.20090756e-09 0.00000000e+00] [-5.82842145e-09 2.20090756e-09 0.00000000e+00]] stress = [ 3.79168559e-11 -4.53965298e-11 -2.91474692e-11 0.00000000e+00 0.00000000e+00 9.46224430e-47] energy per atom = -5.564273096237047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0