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 12:01:50 -20.000094 0.453564 BFGS: 1 12:01:50 -20.004832 0.395872 BFGS: 2 12:01:50 -20.024219 0.155047 BFGS: 3 12:01:50 -20.025713 0.170985 BFGS: 4 12:01:50 -20.029661 0.189075 BFGS: 5 12:01:50 -20.035472 0.252235 BFGS: 6 12:01:50 -20.044599 0.294740 BFGS: 7 12:01:50 -20.058042 0.317092 BFGS: 8 12:01:50 -20.071301 0.358290 BFGS: 9 12:01:50 -20.081589 0.330834 BFGS: 10 12:01:50 -20.087318 0.315372 BFGS: 11 12:01:50 -20.095599 0.314083 BFGS: 12 12:01:50 -20.127964 0.344867 BFGS: 13 12:01:51 -20.139614 0.241708 BFGS: 14 12:01:51 -20.145276 0.104181 BFGS: 15 12:01:51 -20.145653 0.109752 BFGS: 16 12:01:51 -20.147258 0.122552 BFGS: 17 12:01:51 -20.148538 0.122612 BFGS: 18 12:01:51 -20.149753 0.109372 BFGS: 19 12:01:51 -20.150513 0.096573 BFGS: 20 12:01:51 -20.151616 0.106301 BFGS: 21 12:01:51 -20.153104 0.092630 BFGS: 22 12:01:51 -20.154224 0.049301 BFGS: 23 12:01:51 -20.154815 0.021406 BFGS: 24 12:01:51 -20.154878 0.014144 BFGS: 25 12:01:51 -20.154897 0.012925 BFGS: 26 12:01:51 -20.154923 0.009179 BFGS: 27 12:01:51 -20.154940 0.005275 BFGS: 28 12:01:51 -20.154945 0.002951 BFGS: 29 12:01:51 -20.154946 0.002152 BFGS: 30 12:01:51 -20.154946 0.002098 BFGS: 31 12:01:51 -20.154947 0.001765 BFGS: 32 12:01:51 -20.154947 0.001858 BFGS: 33 12:01:51 -20.154948 0.001581 BFGS: 34 12:01:51 -20.154948 0.000741 BFGS: 35 12:01:51 -20.154948 0.000865 BFGS: 36 12:01:51 -20.154948 0.000860 BFGS: 37 12:01:51 -20.154948 0.000644 BFGS: 38 12:01:51 -20.154948 0.000305 BFGS: 39 12:01:51 -20.154948 0.000112 BFGS: 40 12:01:51 -20.154948 0.000014 BFGS: 41 12:01:51 -20.154948 0.000001 BFGS: 42 12:01:51 -20.154948 0.000000 BFGS: 43 12:01:51 -20.154948 0.000000 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