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_002 ==== 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 01:10:52 -66.348086 0.9678 BFGS: 1 01:10:52 -66.389222 0.9524 BFGS: 2 01:10:52 -66.534239 0.8914 BFGS: 3 01:10:52 -66.662714 0.8125 BFGS: 4 01:10:52 -66.759269 0.7087 BFGS: 5 01:10:52 -66.822196 0.5854 BFGS: 6 01:10:52 -66.871715 0.8085 BFGS: 7 01:10:52 -66.923202 0.8851 BFGS: 8 01:10:52 -66.975882 0.8091 BFGS: 9 01:10:52 -67.023276 0.6347 BFGS: 10 01:10:52 -67.060264 0.4129 BFGS: 11 01:10:52 -67.085204 0.2596 BFGS: 12 01:10:52 -67.098345 0.3125 BFGS: 13 01:10:52 -67.111407 0.3142 BFGS: 14 01:10:52 -67.140006 0.4656 BFGS: 15 01:10:52 -67.161797 0.4624 BFGS: 16 01:10:52 -67.183394 0.2883 BFGS: 17 01:10:52 -67.197236 0.2509 BFGS: 18 01:10:52 -67.205462 0.2177 BFGS: 19 01:10:52 -67.217591 0.2427 BFGS: 20 01:10:52 -67.225123 0.1506 BFGS: 21 01:10:52 -67.228210 0.0694 BFGS: 22 01:10:52 -67.228734 0.0477 BFGS: 23 01:10:52 -67.228886 0.0413 BFGS: 24 01:10:52 -67.229220 0.0429 BFGS: 25 01:10:52 -67.229867 0.0467 BFGS: 26 01:10:52 -67.230909 0.0408 BFGS: 27 01:10:52 -67.231860 0.0265 BFGS: 28 01:10:52 -67.232285 0.0238 BFGS: 29 01:10:52 -67.232422 0.0298 BFGS: 30 01:10:52 -67.232545 0.0330 BFGS: 31 01:10:52 -67.232793 0.0344 BFGS: 32 01:10:52 -67.233158 0.0293 BFGS: 33 01:10:52 -67.233476 0.0164 BFGS: 34 01:10:52 -67.233593 0.0107 BFGS: 35 01:10:52 -67.233616 0.0084 BFGS: 36 01:10:52 -67.233628 0.0070 BFGS: 37 01:10:52 -67.233651 0.0066 BFGS: 38 01:10:52 -67.233677 0.0069 BFGS: 39 01:10:52 -67.233695 0.0062 BFGS: 40 01:10:52 -67.233702 0.0047 BFGS: 41 01:10:52 -67.233705 0.0034 BFGS: 42 01:10:52 -67.233708 0.0026 BFGS: 43 01:10:52 -67.233711 0.0013 BFGS: 44 01:10:52 -67.233712 0.0004 BFGS: 45 01:10:52 -67.233713 0.0001 BFGS: 46 01:10:52 -67.233713 0.0000 BFGS: 47 01:10:52 -67.233713 0.0000 BFGS: 48 01:10:52 -67.233713 0.0000 BFGS: 49 01:10:52 -67.233713 0.0000 BFGS: 50 01:10:52 -67.233713 0.0000 BFGS: 51 01:10:52 -67.233713 0.0000 BFGS: 52 01:10:52 -67.233713 0.0000 BFGS: 53 01:10:52 -67.233713 0.0000 BFGS: 54 01:10:52 -67.233713 0.0000 BFGS: 55 01:10:52 -67.233713 0.0000 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