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_001 ==== 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 16:12:46 -20.026940 0.8131 BFGS: 1 16:12:46 -20.037975 0.8071 BFGS: 2 16:12:46 -20.085409 0.8129 BFGS: 3 16:12:46 -20.131835 0.7702 BFGS: 4 16:12:46 -20.173458 0.7826 BFGS: 5 16:12:46 -20.205012 0.8300 BFGS: 6 16:12:46 -20.222063 0.7824 BFGS: 7 16:12:46 -20.227033 0.7185 BFGS: 8 16:12:46 -20.233606 0.6126 BFGS: 9 16:12:46 -20.239776 0.6968 BFGS: 10 16:12:46 -20.241897 0.7479 BFGS: 11 16:12:46 -20.243051 0.7612 BFGS: 12 16:12:46 -20.244115 0.7472 BFGS: 13 16:12:46 -20.245111 0.7039 BFGS: 14 16:12:46 -20.245980 0.6388 BFGS: 15 16:12:46 -20.246528 0.5881 BFGS: 16 16:12:46 -20.247029 0.5526 BFGS: 17 16:12:46 -20.247772 0.5243 BFGS: 18 16:12:46 -20.248927 0.5104 BFGS: 19 16:12:46 -20.250158 0.5273 BFGS: 20 16:12:46 -20.250846 0.5627 BFGS: 21 16:12:46 -20.251064 0.5838 BFGS: 22 16:12:46 -20.251189 0.5938 BFGS: 23 16:12:46 -20.251377 0.6027 BFGS: 24 16:12:46 -20.251713 0.6086 BFGS: 25 16:12:46 -20.252451 0.6083 BFGS: 26 16:12:46 -20.253831 0.5934 BFGS: 27 16:12:46 -20.256429 0.5527 BFGS: 28 16:12:46 -20.259520 0.5057 BFGS: 29 16:12:46 -20.262877 0.4914 BFGS: 30 16:12:46 -20.266443 0.4928 BFGS: 31 16:12:46 -20.270174 0.4899 BFGS: 32 16:12:46 -20.274044 0.4841 BFGS: 33 16:12:46 -20.278034 0.4758 BFGS: 34 16:12:46 -20.282124 0.4651 BFGS: 35 16:12:46 -20.286294 0.4521 BFGS: 36 16:12:46 -20.290525 0.4369 BFGS: 37 16:12:46 -20.294797 0.4194 BFGS: 38 16:12:46 -20.299093 0.3998 BFGS: 39 16:12:46 -20.303396 0.3780 BFGS: 40 16:12:46 -20.307688 0.3540 BFGS: 41 16:12:46 -20.311949 0.3282 BFGS: 42 16:12:46 -20.316154 0.3004 BFGS: 43 16:12:46 -20.320276 0.2710 BFGS: 44 16:12:46 -20.324282 0.2402 BFGS: 45 16:12:46 -20.328131 0.2081 BFGS: 46 16:12:46 -20.331781 0.1751 BFGS: 47 16:12:46 -20.335183 0.1412 BFGS: 48 16:12:46 -20.338287 0.1279 BFGS: 49 16:12:46 -20.341043 0.1188 BFGS: 50 16:12:46 -20.343407 0.1087 BFGS: 51 16:12:46 -20.345343 0.0976 BFGS: 52 16:12:46 -20.346834 0.0852 BFGS: 53 16:12:46 -20.347898 0.0715 BFGS: 54 16:12:46 -20.348617 0.0847 BFGS: 55 16:12:46 -20.349161 0.0980 BFGS: 56 16:12:46 -20.349822 0.0968 BFGS: 57 16:12:46 -20.350831 0.0714 BFGS: 58 16:12:46 -20.351492 0.0405 BFGS: 59 16:12:46 -20.351692 0.0359 BFGS: 60 16:12:46 -20.351720 0.0224 BFGS: 61 16:12:46 -20.351762 0.0212 BFGS: 62 16:12:46 -20.351783 0.0219 BFGS: 63 16:12:46 -20.351832 0.0199 BFGS: 64 16:12:46 -20.351867 0.0154 BFGS: 65 16:12:46 -20.351889 0.0172 BFGS: 66 16:12:46 -20.351903 0.0165 BFGS: 67 16:12:46 -20.351922 0.0137 BFGS: 68 16:12:46 -20.351947 0.0081 BFGS: 69 16:12:46 -20.351966 0.0045 BFGS: 70 16:12:46 -20.351972 0.0015 BFGS: 71 16:12:46 -20.351972 0.0002 BFGS: 72 16:12:46 -20.351972 0.0000 BFGS: 73 16:12:46 -20.351972 0.0000 BFGS: 74 16:12:46 -20.351972 0.0000 BFGS: 75 16:12:46 -20.351972 0.0000 BFGS: 76 16:12:46 -20.351972 0.0000 BFGS: 77 16:12:46 -20.351972 0.0000 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.