element(s): ['Au', 'Cd'] AFLOW prototype label: AB_oP4_51_e_f Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8651', '0.65373785', '1.0217673', '0.80459427', '0.29936701'] model name: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Cd'] representative atom coordinates = [[0.25 0. 0.80459427] [0.25 0.5 0.29936701]] spacegroup = 51 cell = [[4.8651, 0, 0], [0, 3.1805, 0], [0, 0, 4.971]] ========================================= Step Time Energy fmax BFGS: 0 16:24:33 -7.171866 0.7544 BFGS: 1 16:24:33 -7.190671 0.7101 BFGS: 2 16:24:33 -7.256571 0.4752 BFGS: 3 16:24:33 -7.285482 0.2031 BFGS: 4 16:24:33 -7.288280 0.2197 BFGS: 5 16:24:33 -7.291031 0.1852 BFGS: 6 16:24:33 -7.296182 0.2247 BFGS: 7 16:24:33 -7.299835 0.2498 BFGS: 8 16:24:33 -7.307025 0.3164 BFGS: 9 16:24:33 -7.317838 0.3644 BFGS: 10 16:24:33 -7.330448 0.3262 BFGS: 11 16:24:33 -7.339799 0.1774 BFGS: 12 16:24:33 -7.343387 0.1081 BFGS: 13 16:24:33 -7.343752 0.0837 BFGS: 14 16:24:33 -7.344073 0.0688 BFGS: 15 16:24:33 -7.344565 0.0610 BFGS: 16 16:24:33 -7.344995 0.0337 BFGS: 17 16:24:33 -7.345163 0.0123 BFGS: 18 16:24:33 -7.345183 0.0025 BFGS: 19 16:24:33 -7.345183 0.0011 BFGS: 20 16:24:33 -7.345184 0.0009 BFGS: 21 16:24:33 -7.345184 0.0008 BFGS: 22 16:24:33 -7.345184 0.0006 BFGS: 23 16:24:33 -7.345184 0.0002 BFGS: 24 16:24:33 -7.345184 0.0000 BFGS: 25 16:24:33 -7.345184 0.0000 BFGS: 26 16:24:33 -7.345184 0.0000 BFGS: 27 16:24:33 -7.345184 0.0000 Minimization converged after 27 steps. Maximum force component: 3.854288752850296e-09 eV/Angstrom Maximum stress component: 4.633244775340265e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Cd', 'Cd'] basis = [[2.50000000e-01 1.65105528e-35 8.29149963e-01] [7.50000000e-01 4.20738615e-35 1.70850037e-01] [2.50000000e-01 5.00000000e-01 3.34630483e-01] [7.50000000e-01 5.00000000e-01 6.65369517e-01]] cellpar = Cell([[4.773000064512679, 9.527106271543277e-36, 0.0], [3.9404198602474825e-36, 2.9597045716408776, 0.0], [0.0, 0.0, 5.062370285250295]]) forces = [[ 1.03497941e-18 2.06586186e-54 -3.85428875e-09] [-1.03497941e-18 -2.06586186e-54 3.85428875e-09] [-4.13991763e-18 -8.26344745e-54 8.59102802e-10] [ 4.13991763e-18 8.26344745e-54 -8.59102802e-10]] stress = [-4.63324478e-10 -1.13673569e-10 8.32432382e-11 0.00000000e+00 0.00000000e+00 -8.72530578e-34] energy per atom = -1.8362959459789658 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0