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_MendelevSunZhang_2019_CuZr__MO_609260676108_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 16:10:57 -20.000094 0.4536 BFGS: 1 16:10:58 -20.004832 0.3959 BFGS: 2 16:10:58 -20.024219 0.1550 BFGS: 3 16:10:58 -20.025713 0.1710 BFGS: 4 16:10:58 -20.029661 0.1891 BFGS: 5 16:10:58 -20.035472 0.2522 BFGS: 6 16:10:58 -20.044599 0.2947 BFGS: 7 16:10:58 -20.058042 0.3171 BFGS: 8 16:10:58 -20.071301 0.3583 BFGS: 9 16:10:58 -20.081589 0.3308 BFGS: 10 16:10:58 -20.087318 0.3154 BFGS: 11 16:10:58 -20.095599 0.3141 BFGS: 12 16:10:58 -20.127964 0.3449 BFGS: 13 16:10:58 -20.139614 0.2417 BFGS: 14 16:10:58 -20.145276 0.1042 BFGS: 15 16:10:58 -20.145653 0.1098 BFGS: 16 16:10:58 -20.147258 0.1226 BFGS: 17 16:10:58 -20.148538 0.1226 BFGS: 18 16:10:58 -20.149753 0.1094 BFGS: 19 16:10:58 -20.150513 0.0966 BFGS: 20 16:10:58 -20.151616 0.1063 BFGS: 21 16:10:58 -20.153104 0.0926 BFGS: 22 16:10:58 -20.154224 0.0493 BFGS: 23 16:10:58 -20.154815 0.0214 BFGS: 24 16:10:58 -20.154878 0.0141 BFGS: 25 16:10:58 -20.154897 0.0129 BFGS: 26 16:10:58 -20.154923 0.0092 BFGS: 27 16:10:58 -20.154940 0.0053 BFGS: 28 16:10:58 -20.154945 0.0030 BFGS: 29 16:10:58 -20.154946 0.0022 BFGS: 30 16:10:58 -20.154946 0.0021 BFGS: 31 16:10:58 -20.154947 0.0018 BFGS: 32 16:10:58 -20.154947 0.0019 BFGS: 33 16:10:58 -20.154948 0.0016 BFGS: 34 16:10:58 -20.154948 0.0007 BFGS: 35 16:10:58 -20.154948 0.0009 BFGS: 36 16:10:58 -20.154948 0.0009 BFGS: 37 16:10:58 -20.154948 0.0006 BFGS: 38 16:10:58 -20.154948 0.0003 BFGS: 39 16:10:58 -20.154948 0.0001 BFGS: 40 16:10:58 -20.154948 0.0000 BFGS: 41 16:10:58 -20.154948 0.0000 BFGS: 42 16:10:58 -20.154948 0.0000 BFGS: 43 16:10:59 -20.154948 0.0000 Minimization converged after 43 steps. Maximum force component: 7.934186363467428e-10 eV/Angstrom Maximum stress component: 5.7496152784074024e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.95443589 0.25 0.66140467] [0.04556411 0.75 0.33859533] [0.61731766 0.25 0.20716035] [0.38268234 0.75 0.79283965]] cellpar = Cell([[3.2657839541013853, 7.904014162566826e-20, -0.24213545274878787], [1.0088559964871706e-19, 4.205916833803631, 6.616089798015937e-19], [1.132040105838556, 8.496893057540114e-19, 5.029856728546645]]) forces = [[-7.48285156e-12 -6.45752478e-29 -3.99909354e-10] [ 7.48285156e-12 6.45752478e-29 3.99909354e-10] [ 2.52311251e-10 1.36747233e-28 7.93418636e-10] [-2.52311251e-10 -1.36747233e-28 -7.93418636e-10]] stress = [-3.49634332e-11 -5.74961528e-11 -2.13201855e-11 -9.21203249e-31 5.23922105e-11 -1.52433963e-30] energy per atom = -5.038737094515057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0