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: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_001 ==== 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 12:28:39 -66.348086 0.967806 BFGS: 1 12:28:39 -66.389222 0.952408 BFGS: 2 12:28:39 -66.534239 0.891388 BFGS: 3 12:28:39 -66.662714 0.812550 BFGS: 4 12:28:39 -66.759269 0.708652 BFGS: 5 12:28:39 -66.822196 0.585427 BFGS: 6 12:28:39 -66.871715 0.808469 BFGS: 7 12:28:39 -66.923202 0.885109 BFGS: 8 12:28:40 -66.975882 0.809111 BFGS: 9 12:28:40 -67.023276 0.634702 BFGS: 10 12:28:40 -67.060264 0.412878 BFGS: 11 12:28:40 -67.085204 0.259562 BFGS: 12 12:28:40 -67.098345 0.312482 BFGS: 13 12:28:40 -67.111407 0.314211 BFGS: 14 12:28:40 -67.140006 0.465613 BFGS: 15 12:28:40 -67.161797 0.462364 BFGS: 16 12:28:40 -67.183394 0.288252 BFGS: 17 12:28:41 -67.197236 0.250853 BFGS: 18 12:28:41 -67.205462 0.217750 BFGS: 19 12:28:41 -67.217591 0.242750 BFGS: 20 12:28:41 -67.225123 0.150619 BFGS: 21 12:28:41 -67.228210 0.069369 BFGS: 22 12:28:41 -67.228734 0.047694 BFGS: 23 12:28:41 -67.228886 0.041260 BFGS: 24 12:28:41 -67.229220 0.042934 BFGS: 25 12:28:41 -67.229867 0.046650 BFGS: 26 12:28:41 -67.230909 0.040800 BFGS: 27 12:28:42 -67.231860 0.026484 BFGS: 28 12:28:42 -67.232285 0.023836 BFGS: 29 12:28:42 -67.232422 0.029776 BFGS: 30 12:28:42 -67.232545 0.033039 BFGS: 31 12:28:42 -67.232793 0.034429 BFGS: 32 12:28:42 -67.233158 0.029272 BFGS: 33 12:28:42 -67.233476 0.016393 BFGS: 34 12:28:42 -67.233593 0.010715 BFGS: 35 12:28:43 -67.233616 0.008402 BFGS: 36 12:28:43 -67.233628 0.007026 BFGS: 37 12:28:43 -67.233651 0.006605 BFGS: 38 12:28:43 -67.233677 0.006865 BFGS: 39 12:28:43 -67.233695 0.006199 BFGS: 40 12:28:43 -67.233702 0.004725 BFGS: 41 12:28:43 -67.233705 0.003365 BFGS: 42 12:28:43 -67.233708 0.002600 BFGS: 43 12:28:43 -67.233711 0.001274 BFGS: 44 12:28:43 -67.233712 0.000394 BFGS: 45 12:28:43 -67.233713 0.000120 BFGS: 46 12:28:43 -67.233713 0.000022 BFGS: 47 12:28:44 -67.233713 0.000023 BFGS: 48 12:28:44 -67.233713 0.000023 BFGS: 49 12:28:44 -67.233713 0.000020 BFGS: 50 12:28:44 -67.233713 0.000014 BFGS: 51 12:28:44 -67.233713 0.000010 BFGS: 52 12:28:44 -67.233713 0.000004 BFGS: 53 12:28:44 -67.233713 0.000001 BFGS: 54 12:28:44 -67.233713 0.000000 BFGS: 55 12:28:44 -67.233713 0.000000 Minimization converged after 55 steps. Maximum force component: 3.0736391684865055e-09 eV/Angstrom Maximum stress component: 2.3208938878864675e-10 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] [8.15981426e-01 6.45463372e-01 5.00000000e-01] [1.84018574e-01 3.54536628e-01 5.00000000e-01] [6.84018574e-01 1.45463372e-01 5.00000000e-01] [3.15981426e-01 8.54536628e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [4.67267359e-02 7.61666029e-01 0.00000000e+00] [9.53273264e-01 2.38333971e-01 6.07655609e-36] [4.53273264e-01 2.61666029e-01 0.00000000e+00] [5.46726736e-01 7.38333971e-01 1.47165239e-36] [8.00525511e-01 8.95806223e-01 5.00000000e-01] [1.99474489e-01 1.04193777e-01 5.00000000e-01] [6.99474489e-01 3.95806223e-01 5.00000000e-01] [3.00525511e-01 6.04193777e-01 5.00000000e-01]] cellpar = Cell([[5.197433562780967, 3.4171136287333286e-36, 0.0], [-3.191029932585176e-36, 10.279263996075636, 0.0], [0.0, 0.0, 4.055286213417483]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.07363917e-09 -1.90375997e-09 0.00000000e+00] [-3.07363917e-09 1.90375997e-09 0.00000000e+00] [-3.07363917e-09 -1.90375997e-09 0.00000000e+00] [ 3.07363917e-09 1.90375997e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.12724223e-09 5.17549133e-10 -6.24815772e-33] [ 1.12724223e-09 -5.17549133e-10 0.00000000e+00] [ 1.12724223e-09 5.17549133e-10 6.24815772e-33] [-1.12724223e-09 -5.17549133e-10 0.00000000e+00] [-2.42324041e-09 1.95755725e-09 9.37223658e-33] [ 2.42324041e-09 -1.95755725e-09 0.00000000e+00] [ 2.42324041e-09 1.95755725e-09 -6.24815772e-33] [-2.42324041e-09 -1.95755725e-09 0.00000000e+00]] stress = [ 2.28108882e-10 -2.32089389e-10 1.92722333e-11 0.00000000e+00 0.00000000e+00 2.95310890e-32] energy per atom = -4.20210703207277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0