element(s): ['Pd', 'Ti'] AFLOW prototype label: A5B3_tP8_123_agh_bh Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.3169', '3.499382', '0.24421875', '0.38192341', '0.13390485'] Parameter values for parameter set 1: ['3.3936', '3.3602959', '0.74636122', '0.87477593', '0.64593464'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.24421875] [0.5 0.5 0.38192341] [0. 0. 0.5 ] [0.5 0.5 0.13390485]] spacegroup = 123 cell = [[3.3169, 0, 0], [0, 3.3169, 0], [0, 0, 11.6071]] ========================================= Step Time Energy fmax BFGS: 0 16:40:12 -38.668941 0.933808 BFGS: 1 16:40:12 -38.726910 0.874892 BFGS: 2 16:40:12 -38.910055 0.632970 BFGS: 3 16:40:12 -39.025136 0.319555 BFGS: 4 16:40:12 -39.050798 0.336576 BFGS: 5 16:40:13 -39.055595 0.249635 BFGS: 6 16:40:13 -39.061415 0.154824 BFGS: 7 16:40:13 -39.065108 0.102130 BFGS: 8 16:40:13 -39.066030 0.067682 BFGS: 9 16:40:13 -39.066495 0.061502 BFGS: 10 16:40:13 -39.067078 0.069847 BFGS: 11 16:40:13 -39.067628 0.080094 BFGS: 12 16:40:13 -39.067925 0.074681 BFGS: 13 16:40:13 -39.068092 0.064396 BFGS: 14 16:40:13 -39.068329 0.049476 BFGS: 15 16:40:13 -39.068780 0.055510 BFGS: 16 16:40:13 -39.069427 0.051563 BFGS: 17 16:40:13 -39.069937 0.029110 BFGS: 18 16:40:13 -39.070085 0.008908 BFGS: 19 16:40:13 -39.070101 0.004562 BFGS: 20 16:40:13 -39.070104 0.005009 BFGS: 21 16:40:13 -39.070106 0.004569 BFGS: 22 16:40:13 -39.070109 0.002892 BFGS: 23 16:40:13 -39.070111 0.001374 BFGS: 24 16:40:13 -39.070112 0.000382 BFGS: 25 16:40:13 -39.070112 0.000036 BFGS: 26 16:40:13 -39.070112 0.000004 BFGS: 27 16:40:13 -39.070112 0.000000 BFGS: 28 16:40:13 -39.070112 0.000000 Minimization converged after 28 steps. Maximum force component: 3.3680663980451716e-09 eV/Angstrom Maximum stress component: 2.7087851468021255e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08448216e-34 0.00000000e+00 2.56943994e-01] [2.63310735e-35 0.00000000e+00 7.43056006e-01] [5.00000000e-01 5.00000000e-01 3.72699747e-01] [5.00000000e-01 5.00000000e-01 6.27300253e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.29809879e-01] [5.00000000e-01 5.00000000e-01 8.70190121e-01]] cellpar = Cell([[3.2506123234017896, 2.2089294215761284e-36, 1.2618109595834495e-31], [1.754335602841481e-36, 3.2506123234017887, 2.7088075666147038e-17], [6.511988698333041e-32, 9.507740840383311e-17, 11.53151986305942]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.00195432e-42 7.30303562e-27 8.85753006e-10] [ 2.00334452e-32 -7.30303562e-27 -8.85753006e-10] [ 1.00167226e-32 1.03439122e-26 1.25456753e-09] [-1.00167226e-32 -1.03439122e-26 -1.25456753e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.50418065e-32 -2.77697154e-26 -3.36806640e-09] [-2.00334451e-32 2.77697154e-26 3.36806640e-09]] stress = [ 1.45696957e-10 1.45696957e-10 2.70878515e-10 1.83297820e-25 -1.64413959e-34 -1.11255484e-49] energy per atom = -4.8837639651014575 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.74636122] [0.5 0.5 0.87477593] [0. 0. 0.5 ] [0.5 0.5 0.64593464]] spacegroup = 123 cell = [[3.3936, 0, 0], [0, 3.3936, 0], [0, 0, 11.4035]] ========================================= Step Time Energy fmax BFGS: 0 16:40:16 -35.355464 1.253900 BFGS: 1 16:40:16 -35.467933 1.130192 BFGS: 2 16:40:16 -35.697570 0.774414 BFGS: 3 16:40:16 -35.820800 0.499671 BFGS: 4 16:40:17 -35.855665 0.396287 BFGS: 5 16:40:17 -35.867438 0.376208 BFGS: 6 16:40:17 -35.901920 0.150998 BFGS: 7 16:40:17 -35.903645 0.130076 BFGS: 8 16:40:17 -35.905797 0.118098 BFGS: 9 16:40:17 -35.908329 0.119513 BFGS: 10 16:40:17 -35.910676 0.135846 BFGS: 11 16:40:17 -35.912232 0.151147 BFGS: 12 16:40:17 -35.913811 0.156332 BFGS: 13 16:40:17 -35.915956 0.141095 BFGS: 14 16:40:17 -35.918379 0.095932 BFGS: 15 16:40:17 -35.919932 0.067651 BFGS: 16 16:40:17 -35.920397 0.042362 BFGS: 17 16:40:17 -35.920528 0.031047 BFGS: 18 16:40:17 -35.920695 0.031346 BFGS: 19 16:40:17 -35.920897 0.027131 BFGS: 20 16:40:17 -35.921024 0.012773 BFGS: 21 16:40:17 -35.921054 0.003749 BFGS: 22 16:40:17 -35.921057 0.000473 BFGS: 23 16:40:17 -35.921057 0.000028 BFGS: 24 16:40:17 -35.921057 0.000002 BFGS: 25 16:40:17 -35.921057 0.000000 BFGS: 26 16:40:17 -35.921057 0.000000 BFGS: 27 16:40:17 -35.921057 0.000000 Minimization converged after 27 steps. Maximum force component: 4.99878077125926e-09 eV/Angstrom Maximum stress component: 1.4956956944003724e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0. 0. 0.76223636] [0. 0. 0.23776364] [0.5 0.5 0.88108254] [0.5 0.5 0.11891746] [0. 0. 0.5 ] [0.5 0.5 0.64014275] [0.5 0.5 0.35985725]] cellpar = Cell([[3.2918033595645575, -1.8255449468839344e-37, -8.831208379621744e-32], [4.4732837231974956e-36, 3.2918033595645593, 2.3236358145866005e-17], [4.8007096162988807e-32, 7.919928683678784e-17, 11.432129718303793]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68004240e-32 -1.69309605e-26 -2.44392272e-09] [-1.77513914e-32 1.69309605e-26 2.44392272e-09] [-1.26795653e-32 3.46304566e-26 4.99878077e-09] [ 1.26795653e-32 -3.46304566e-26 -4.99878077e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.13372413e-43 8.46931647e-28 1.22251511e-10] [ 5.07182613e-33 -8.46931647e-28 -1.22251511e-10]] stress = [1.49569569e-10 1.49569569e-10 4.08751713e-11 1.36141669e-26 1.44216814e-42 4.80263023e-58] energy per atom = -4.490132088615461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1