element(s): ['Cu', 'Zr'] 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: ['5.5237', '0.74509839', '0.58022702', '106.0308', '0.63701696', '0.066857526', '0.19049523', '0.34719582'] model name: EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0.93314247 0.25 0.63701696] [0.65280418 0.25 0.19049523]] spacegroup = 11 cell = [[3.205, 0, 0], [0, 4.1157, 0], [1.5253921434322, 0, 5.3089020050059]] ========================================= Step Time Energy fmax BFGS: 0 11:30:31 -19.584490 0.865253 BFGS: 1 11:30:31 -19.601913 0.801490 BFGS: 2 11:30:31 -19.652266 0.528158 BFGS: 3 11:30:32 -19.675337 0.362356 BFGS: 4 11:30:32 -19.681371 0.396370 BFGS: 5 11:30:32 -19.689763 0.381613 BFGS: 6 11:30:32 -19.705556 0.301456 BFGS: 7 11:30:32 -19.720736 0.223416 BFGS: 8 11:30:32 -19.729680 0.170144 BFGS: 9 11:30:32 -19.731956 0.124609 BFGS: 10 11:30:32 -19.733400 0.124998 BFGS: 11 11:30:32 -19.736054 0.133687 BFGS: 12 11:30:32 -19.738649 0.108879 BFGS: 13 11:30:32 -19.740095 0.063157 BFGS: 14 11:30:32 -19.740562 0.063901 BFGS: 15 11:30:32 -19.740795 0.058393 BFGS: 16 11:30:32 -19.741105 0.049001 BFGS: 17 11:30:32 -19.741378 0.039648 BFGS: 18 11:30:32 -19.741552 0.053818 BFGS: 19 11:30:32 -19.741690 0.061368 BFGS: 20 11:30:32 -19.741914 0.064623 BFGS: 21 11:30:32 -19.742299 0.059212 BFGS: 22 11:30:32 -19.742777 0.043951 BFGS: 23 11:30:32 -19.743091 0.018984 BFGS: 24 11:30:32 -19.743162 0.011844 BFGS: 25 11:30:32 -19.743176 0.011329 BFGS: 26 11:30:32 -19.743200 0.010208 BFGS: 27 11:30:32 -19.743236 0.011767 BFGS: 28 11:30:32 -19.743282 0.010899 BFGS: 29 11:30:32 -19.743311 0.008191 BFGS: 30 11:30:32 -19.743319 0.006855 BFGS: 31 11:30:32 -19.743321 0.005814 BFGS: 32 11:30:32 -19.743324 0.004342 BFGS: 33 11:30:32 -19.743327 0.002240 BFGS: 34 11:30:32 -19.743329 0.001426 BFGS: 35 11:30:32 -19.743330 0.001042 BFGS: 36 11:30:32 -19.743330 0.001047 BFGS: 37 11:30:32 -19.743330 0.000952 BFGS: 38 11:30:32 -19.743330 0.000661 BFGS: 39 11:30:32 -19.743331 0.000348 BFGS: 40 11:30:32 -19.743331 0.000142 BFGS: 41 11:30:32 -19.743331 0.000021 BFGS: 42 11:30:32 -19.743331 0.000002 BFGS: 43 11:30:32 -19.743331 0.000000 BFGS: 44 11:30:32 -19.743331 0.000000 BFGS: 45 11:30:32 -19.743331 0.000000 Minimization converged after 45 steps. Maximum force component: 6.9315435648469454e-09 eV/Angstrom Maximum stress component: 4.324358491363928e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.92042487 0.25 0.65915027] [0.07957513 0.75 0.34084973] [0.64772093 0.25 0.20455814] [0.35227907 0.75 0.79544186]] cellpar = Cell([[3.189179031075352, 1.5067229426319186e-21, 0.023969643593251086], [3.530673766991349e-20, 4.376192542515974, 3.766358925808716e-18], [1.5569675581705986, 5.429899246154769e-18, 5.017614478441772]]) forces = [[-6.17557074e-10 2.85752841e-27 2.63058529e-09] [ 6.17557074e-10 -2.85752841e-27 -2.63058529e-09] [-8.90234788e-10 -7.51077136e-27 -6.93154356e-09] [ 8.90234788e-10 7.51077136e-27 6.93154356e-09]] stress = [-4.32435849e-10 -2.11125997e-10 1.48379665e-10 -1.36494547e-31 2.59627478e-11 5.33304113e-31] energy per atom = -4.935832649370249 =============================================== 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_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.