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 11:25:32 -88.465846 0.989972 BFGS: 1 11:25:32 -88.514882 0.962235 BFGS: 2 11:25:32 -88.661884 0.852199 BFGS: 3 11:25:32 -88.771544 0.725245 BFGS: 4 11:25:32 -88.845904 0.583634 BFGS: 5 11:25:32 -88.888727 0.431088 BFGS: 6 11:25:32 -88.907520 0.274340 BFGS: 7 11:25:32 -88.915336 0.220867 BFGS: 8 11:25:32 -88.935876 0.298045 BFGS: 9 11:25:32 -88.944601 0.305548 BFGS: 10 11:25:32 -88.949609 0.270859 BFGS: 11 11:25:32 -88.955820 0.217486 BFGS: 12 11:25:32 -88.966511 0.155902 BFGS: 13 11:25:32 -88.979916 0.163838 BFGS: 14 11:25:32 -88.991290 0.158460 BFGS: 15 11:25:32 -88.999922 0.189714 BFGS: 16 11:25:32 -89.006040 0.186216 BFGS: 17 11:25:32 -89.014823 0.139749 BFGS: 18 11:25:32 -89.021597 0.079511 BFGS: 19 11:25:32 -89.024543 0.051455 BFGS: 20 11:25:32 -89.025171 0.063155 BFGS: 21 11:25:32 -89.025472 0.068796 BFGS: 22 11:25:32 -89.026030 0.068256 BFGS: 23 11:25:32 -89.026809 0.053315 BFGS: 24 11:25:32 -89.027488 0.031256 BFGS: 25 11:25:32 -89.027762 0.030793 BFGS: 26 11:25:32 -89.027852 0.032793 BFGS: 27 11:25:32 -89.027924 0.032084 BFGS: 28 11:25:32 -89.028023 0.027628 BFGS: 29 11:25:32 -89.028110 0.020132 BFGS: 30 11:25:32 -89.028162 0.014634 BFGS: 31 11:25:32 -89.028194 0.013450 BFGS: 32 11:25:32 -89.028230 0.013550 BFGS: 33 11:25:32 -89.028269 0.012000 BFGS: 34 11:25:32 -89.028301 0.010570 BFGS: 35 11:25:32 -89.028322 0.011075 BFGS: 36 11:25:32 -89.028338 0.008201 BFGS: 37 11:25:32 -89.028349 0.004111 BFGS: 38 11:25:32 -89.028355 0.003783 BFGS: 39 11:25:32 -89.028358 0.003562 BFGS: 40 11:25:32 -89.028361 0.003176 BFGS: 41 11:25:32 -89.028365 0.002246 BFGS: 42 11:25:32 -89.028368 0.001720 BFGS: 43 11:25:32 -89.028369 0.000648 BFGS: 44 11:25:32 -89.028370 0.000079 BFGS: 45 11:25:32 -89.028370 0.000013 BFGS: 46 11:25:32 -89.028370 0.000001 BFGS: 47 11:25:32 -89.028370 0.000000 BFGS: 48 11:25:32 -89.028370 0.000000 BFGS: 49 11:25:32 -89.028370 0.000000 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