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: MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_000 ==== 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 12:02:08 -20.026940 0.813085 BFGS: 1 12:02:08 -20.037975 0.807137 BFGS: 2 12:02:08 -20.085409 0.812873 BFGS: 3 12:02:08 -20.131835 0.770179 BFGS: 4 12:02:08 -20.173458 0.782597 BFGS: 5 12:02:08 -20.205012 0.830049 BFGS: 6 12:02:08 -20.222063 0.782449 BFGS: 7 12:02:08 -20.227033 0.718516 BFGS: 8 12:02:08 -20.233606 0.612636 BFGS: 9 12:02:08 -20.239776 0.696759 BFGS: 10 12:02:08 -20.241897 0.747905 BFGS: 11 12:02:08 -20.243051 0.761172 BFGS: 12 12:02:08 -20.244115 0.747236 BFGS: 13 12:02:08 -20.245111 0.703944 BFGS: 14 12:02:08 -20.245980 0.638755 BFGS: 15 12:02:08 -20.246528 0.588095 BFGS: 16 12:02:08 -20.247029 0.552554 BFGS: 17 12:02:08 -20.247772 0.524256 BFGS: 18 12:02:08 -20.248927 0.510416 BFGS: 19 12:02:08 -20.250158 0.527290 BFGS: 20 12:02:08 -20.250846 0.562685 BFGS: 21 12:02:08 -20.251064 0.583816 BFGS: 22 12:02:08 -20.251189 0.593783 BFGS: 23 12:02:08 -20.251377 0.602732 BFGS: 24 12:02:08 -20.251713 0.608569 BFGS: 25 12:02:08 -20.252451 0.608315 BFGS: 26 12:02:08 -20.253831 0.593431 BFGS: 27 12:02:08 -20.256429 0.552744 BFGS: 28 12:02:08 -20.259520 0.505675 BFGS: 29 12:02:08 -20.262877 0.491400 BFGS: 30 12:02:08 -20.266443 0.492818 BFGS: 31 12:02:08 -20.270174 0.489938 BFGS: 32 12:02:08 -20.274044 0.484116 BFGS: 33 12:02:08 -20.278034 0.475796 BFGS: 34 12:02:08 -20.282124 0.465117 BFGS: 35 12:02:08 -20.286294 0.452141 BFGS: 36 12:02:08 -20.290525 0.436906 BFGS: 37 12:02:08 -20.294797 0.419442 BFGS: 38 12:02:08 -20.299093 0.399780 BFGS: 39 12:02:08 -20.303396 0.377960 BFGS: 40 12:02:08 -20.307688 0.354050 BFGS: 41 12:02:08 -20.311949 0.328152 BFGS: 42 12:02:08 -20.316154 0.300410 BFGS: 43 12:02:08 -20.320276 0.271010 BFGS: 44 12:02:08 -20.324282 0.240167 BFGS: 45 12:02:08 -20.328131 0.208108 BFGS: 46 12:02:08 -20.331781 0.175057 BFGS: 47 12:02:08 -20.335183 0.141231 BFGS: 48 12:02:08 -20.338287 0.127923 BFGS: 49 12:02:08 -20.341043 0.118827 BFGS: 50 12:02:08 -20.343407 0.108749 BFGS: 51 12:02:08 -20.345343 0.097571 BFGS: 52 12:02:08 -20.346834 0.085185 BFGS: 53 12:02:08 -20.347898 0.071490 BFGS: 54 12:02:08 -20.348617 0.084696 BFGS: 55 12:02:08 -20.349161 0.097955 BFGS: 56 12:02:08 -20.349822 0.096772 BFGS: 57 12:02:08 -20.350831 0.071410 BFGS: 58 12:02:08 -20.351492 0.040494 BFGS: 59 12:02:08 -20.351692 0.035879 BFGS: 60 12:02:08 -20.351720 0.022414 BFGS: 61 12:02:08 -20.351762 0.021231 BFGS: 62 12:02:08 -20.351783 0.021893 BFGS: 63 12:02:08 -20.351832 0.019922 BFGS: 64 12:02:08 -20.351867 0.015438 BFGS: 65 12:02:08 -20.351889 0.017169 BFGS: 66 12:02:08 -20.351903 0.016533 BFGS: 67 12:02:08 -20.351922 0.013709 BFGS: 68 12:02:08 -20.351947 0.008057 BFGS: 69 12:02:08 -20.351966 0.004494 BFGS: 70 12:02:08 -20.351972 0.001518 BFGS: 71 12:02:08 -20.351972 0.000218 BFGS: 72 12:02:08 -20.351972 0.000024 BFGS: 73 12:02:08 -20.351972 0.000005 BFGS: 74 12:02:08 -20.351972 0.000002 BFGS: 75 12:02:08 -20.351972 0.000000 BFGS: 76 12:02:08 -20.351972 0.000000 BFGS: 77 12:02:08 -20.351972 0.000000 Minimization converged after 77 steps. Maximum force component: 1.504375840913341e-09 eV/Angstrom Maximum stress component: 1.5541136128036887e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.92524748 0.25 0.64950504] [0.07475252 0.75 0.35049496] [0.64779483 0.25 0.20441033] [0.35220517 0.75 0.79558967]] cellpar = Cell([[3.1503317134434297, -1.2119670698194428e-17, 1.2806283989046212], [1.1916244535910795e-17, 4.175303809123447, -1.4336176020677152e-18], [-0.2881780136154903, -8.95566642433e-19, 5.224119539708397]]) forces = [[-1.50437584e-09 5.02841240e-27 1.41198353e-09] [ 1.50437584e-09 -5.02820655e-27 -1.41198353e-09] [ 9.06533501e-10 -3.28425248e-27 -1.73235037e-10] [-9.06533501e-10 3.28425248e-27 1.73235037e-10]] stress = [-5.32453277e-11 7.84902371e-12 1.55411361e-10 -2.10394894e-27 7.57024303e-11 1.19538537e-28] energy per atom = -5.087993032548881 =============================================== 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.