element(s): ['Pd', 'Ti'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8384', '0.96186756', '0.61791088', '90.8169', '0.31275132', '0.0056892672', '0.8029389', '0.53430659'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Ti'] representative atom coordinates = [[0.99431073 0.25 0.31275132] [0.46569341 0.25 0.8029389 ]] spacegroup = 11 cell = [[2.9897, 0, 0], [0, 4.6539, 0], [0.068981608859826, 0, 4.8379082357605]] ========================================= Step Time Energy fmax BFGS: 0 16:12:46 -20.135551 1.2425 BFGS: 1 16:12:46 -20.192639 1.0955 BFGS: 2 16:12:46 -20.314157 0.6434 BFGS: 3 16:12:46 -20.371948 0.3065 BFGS: 4 16:12:46 -20.378268 0.2502 BFGS: 5 16:12:46 -20.382147 0.2034 BFGS: 6 16:12:46 -20.393127 0.2022 BFGS: 7 16:12:46 -20.395970 0.1322 BFGS: 8 16:12:46 -20.397838 0.1373 BFGS: 9 16:12:46 -20.399465 0.1452 BFGS: 10 16:12:46 -20.404898 0.2304 BFGS: 11 16:12:46 -20.411861 0.2968 BFGS: 12 16:12:46 -20.417904 0.2590 BFGS: 13 16:12:46 -20.426330 0.1834 BFGS: 14 16:12:46 -20.428985 0.1894 BFGS: 15 16:12:46 -20.435387 0.2178 BFGS: 16 16:12:46 -20.448473 0.2784 BFGS: 17 16:12:46 -20.465358 0.2852 BFGS: 18 16:12:46 -20.475268 0.2727 BFGS: 19 16:12:46 -20.479829 0.2268 BFGS: 20 16:12:46 -20.485876 0.1370 BFGS: 21 16:12:46 -20.490480 0.1122 BFGS: 22 16:12:46 -20.492644 0.0748 BFGS: 23 16:12:46 -20.493185 0.0371 BFGS: 24 16:12:46 -20.493279 0.0278 BFGS: 25 16:12:46 -20.493323 0.0342 BFGS: 26 16:12:46 -20.493406 0.0411 BFGS: 27 16:12:46 -20.493575 0.0473 BFGS: 28 16:12:46 -20.493847 0.0456 BFGS: 29 16:12:46 -20.494122 0.0299 BFGS: 30 16:12:46 -20.494261 0.0258 BFGS: 31 16:12:46 -20.494307 0.0202 BFGS: 32 16:12:46 -20.494336 0.0197 BFGS: 33 16:12:46 -20.494370 0.0180 BFGS: 34 16:12:46 -20.494390 0.0103 BFGS: 35 16:12:46 -20.494396 0.0043 BFGS: 36 16:12:46 -20.494397 0.0031 BFGS: 37 16:12:46 -20.494398 0.0033 BFGS: 38 16:12:46 -20.494399 0.0027 BFGS: 39 16:12:46 -20.494400 0.0013 BFGS: 40 16:12:46 -20.494400 0.0003 BFGS: 41 16:12:46 -20.494400 0.0000 BFGS: 42 16:12:46 -20.494400 0.0000 BFGS: 43 16:12:46 -20.494400 0.0000 BFGS: 44 16:12:46 -20.494400 0.0000 BFGS: 45 16:12:46 -20.494400 0.0000 BFGS: 46 16:12:46 -20.494400 0.0000 Minimization converged after 46 steps. Maximum force component: 1.7596893576608474e-09 eV/Angstrom Maximum stress component: 2.3310828140746604e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Ti', 'Ti'] basis = [[4.26350066e-11 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.1482837770347323, 9.258668999548511e-20, -0.027796258808947972], [-9.537318150059576e-21, 4.452519145223005, -7.101965531228477e-18], [0.039309845706500986, -7.932543277527183e-18, 4.452345615927081]]) forces = [[-9.55541854e-10 -3.14844084e-27 1.75968936e-09] [ 9.55541854e-10 3.14844084e-27 -1.75968936e-09] [-1.54830329e-10 2.88917995e-27 -1.62282898e-09] [ 1.54830329e-10 -2.88917995e-27 1.62282898e-09]] stress = [-9.95706352e-11 -2.33108281e-10 1.67836346e-11 -1.29709351e-31 -5.84970690e-11 7.85318525e-31] energy per atom = -5.123600000062033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.