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 16:11:01 -19.584490 0.8653 BFGS: 1 16:11:01 -19.601913 0.8015 BFGS: 2 16:11:01 -19.652266 0.5282 BFGS: 3 16:11:01 -19.675337 0.3624 BFGS: 4 16:11:01 -19.681371 0.3964 BFGS: 5 16:11:01 -19.689763 0.3816 BFGS: 6 16:11:01 -19.705556 0.3015 BFGS: 7 16:11:01 -19.720736 0.2234 BFGS: 8 16:11:02 -19.729680 0.1701 BFGS: 9 16:11:02 -19.731956 0.1246 BFGS: 10 16:11:02 -19.733400 0.1250 BFGS: 11 16:11:02 -19.736054 0.1337 BFGS: 12 16:11:02 -19.738649 0.1089 BFGS: 13 16:11:02 -19.740095 0.0632 BFGS: 14 16:11:02 -19.740562 0.0639 BFGS: 15 16:11:02 -19.740795 0.0584 BFGS: 16 16:11:02 -19.741105 0.0490 BFGS: 17 16:11:02 -19.741378 0.0396 BFGS: 18 16:11:02 -19.741552 0.0538 BFGS: 19 16:11:02 -19.741690 0.0614 BFGS: 20 16:11:02 -19.741914 0.0646 BFGS: 21 16:11:02 -19.742299 0.0592 BFGS: 22 16:11:02 -19.742777 0.0440 BFGS: 23 16:11:02 -19.743091 0.0190 BFGS: 24 16:11:02 -19.743162 0.0118 BFGS: 25 16:11:02 -19.743176 0.0113 BFGS: 26 16:11:02 -19.743200 0.0102 BFGS: 27 16:11:02 -19.743236 0.0118 BFGS: 28 16:11:02 -19.743282 0.0109 BFGS: 29 16:11:02 -19.743311 0.0082 BFGS: 30 16:11:02 -19.743319 0.0069 BFGS: 31 16:11:02 -19.743321 0.0058 BFGS: 32 16:11:02 -19.743324 0.0043 BFGS: 33 16:11:02 -19.743327 0.0022 BFGS: 34 16:11:02 -19.743329 0.0014 BFGS: 35 16:11:02 -19.743330 0.0010 BFGS: 36 16:11:02 -19.743330 0.0010 BFGS: 37 16:11:02 -19.743330 0.0010 BFGS: 38 16:11:02 -19.743330 0.0007 BFGS: 39 16:11:02 -19.743331 0.0003 BFGS: 40 16:11:02 -19.743331 0.0001 BFGS: 41 16:11:02 -19.743331 0.0000 BFGS: 42 16:11:02 -19.743331 0.0000 BFGS: 43 16:11:02 -19.743331 0.0000 BFGS: 44 16:11:02 -19.743331 0.0000 BFGS: 45 16:11:02 -19.743331 0.0000 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.