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_001 ==== 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 12:02:04 -20.135551 1.242527 BFGS: 1 12:02:04 -20.192639 1.095501 BFGS: 2 12:02:04 -20.314157 0.643386 BFGS: 3 12:02:04 -20.371948 0.306547 BFGS: 4 12:02:04 -20.378268 0.250186 BFGS: 5 12:02:04 -20.382147 0.203351 BFGS: 6 12:02:04 -20.393127 0.202163 BFGS: 7 12:02:04 -20.395970 0.132241 BFGS: 8 12:02:04 -20.397838 0.137312 BFGS: 9 12:02:04 -20.399465 0.145165 BFGS: 10 12:02:04 -20.404898 0.230360 BFGS: 11 12:02:04 -20.411861 0.296837 BFGS: 12 12:02:04 -20.417904 0.258973 BFGS: 13 12:02:04 -20.426330 0.183401 BFGS: 14 12:02:04 -20.428985 0.189445 BFGS: 15 12:02:04 -20.435387 0.217759 BFGS: 16 12:02:04 -20.448473 0.278372 BFGS: 17 12:02:04 -20.465358 0.285155 BFGS: 18 12:02:04 -20.475268 0.272679 BFGS: 19 12:02:04 -20.479829 0.226807 BFGS: 20 12:02:04 -20.485876 0.136959 BFGS: 21 12:02:04 -20.490480 0.112155 BFGS: 22 12:02:04 -20.492644 0.074822 BFGS: 23 12:02:04 -20.493185 0.037076 BFGS: 24 12:02:04 -20.493279 0.027786 BFGS: 25 12:02:04 -20.493323 0.034159 BFGS: 26 12:02:04 -20.493406 0.041122 BFGS: 27 12:02:04 -20.493575 0.047264 BFGS: 28 12:02:04 -20.493847 0.045649 BFGS: 29 12:02:04 -20.494122 0.029882 BFGS: 30 12:02:04 -20.494261 0.025778 BFGS: 31 12:02:04 -20.494307 0.020155 BFGS: 32 12:02:04 -20.494336 0.019733 BFGS: 33 12:02:04 -20.494370 0.017968 BFGS: 34 12:02:04 -20.494390 0.010260 BFGS: 35 12:02:04 -20.494396 0.004283 BFGS: 36 12:02:04 -20.494397 0.003064 BFGS: 37 12:02:04 -20.494398 0.003274 BFGS: 38 12:02:04 -20.494399 0.002663 BFGS: 39 12:02:04 -20.494400 0.001260 BFGS: 40 12:02:04 -20.494400 0.000290 BFGS: 41 12:02:04 -20.494400 0.000045 BFGS: 42 12:02:04 -20.494400 0.000004 BFGS: 43 12:02:04 -20.494400 0.000001 BFGS: 44 12:02:04 -20.494400 0.000000 BFGS: 45 12:02:04 -20.494400 0.000000 BFGS: 46 12:02:04 -20.494400 0.000000 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.