element(s): ['Al', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4893', '0.74322773', '1.4206001', '0.6990628', '0.89428418', '0.16466362', '0.93266666', '0.040548312', '0.29194873'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd'] representative atom coordinates = [[0.6990628 0.25 0.89428418] [0.16466362 0.25 0.93266666] [0.04054831 0.25 0.29194873]] spacegroup = 62 cell = [[5.4893, 0, 0], [0, 4.0798, 0], [0, 0, 7.7981]] ========================================= Step Time Energy fmax BFGS: 0 13:37:01 -150.630685 10.2420 BFGS: 1 13:37:01 -152.113551 10.0351 BFGS: 2 13:37:01 -153.453811 9.8242 BFGS: 3 13:37:01 -154.668085 9.5856 BFGS: 4 13:37:01 -155.774912 9.3022 BFGS: 5 13:37:01 -156.792512 8.9845 BFGS: 6 13:37:01 -157.733367 8.6279 BFGS: 7 13:37:01 -158.605114 8.2281 BFGS: 8 13:37:01 -159.415575 7.7734 BFGS: 9 13:37:01 -160.171648 7.2599 BFGS: 10 13:37:01 -160.876320 6.6765 BFGS: 11 13:37:01 -161.533087 6.0178 BFGS: 12 13:37:01 -162.143047 5.2580 BFGS: 13 13:37:01 -162.706715 4.3926 BFGS: 14 13:37:01 -163.224111 3.3901 BFGS: 15 13:37:01 -163.694895 2.4654 BFGS: 16 13:37:01 -164.117873 2.0614 BFGS: 17 13:37:01 -164.416641 1.6878 BFGS: 18 13:37:01 -164.643976 1.3781 BFGS: 19 13:37:01 -164.832117 2.0640 BFGS: 20 13:37:01 -165.007815 2.6246 BFGS: 21 13:37:01 -165.176938 3.0336 BFGS: 22 13:37:01 -165.345172 3.2913 BFGS: 23 13:37:01 -165.509580 3.4349 BFGS: 24 13:37:01 -165.671185 3.4255 BFGS: 25 13:37:01 -165.825492 3.3021 BFGS: 26 13:37:01 -165.973506 2.9627 BFGS: 27 13:37:01 -166.111855 2.4080 BFGS: 28 13:37:01 -166.230016 1.5379 BFGS: 29 13:37:01 -166.309642 0.6925 BFGS: 30 13:37:01 -166.346373 0.3631 BFGS: 31 13:37:01 -166.355171 0.3876 BFGS: 32 13:37:01 -166.359874 0.3038 BFGS: 33 13:37:01 -166.362821 0.1365 BFGS: 34 13:37:01 -166.363706 0.0383 BFGS: 35 13:37:01 -166.363879 0.0236 BFGS: 36 13:37:02 -166.363898 0.0189 BFGS: 37 13:37:02 -166.363910 0.0135 BFGS: 38 13:37:02 -166.363917 0.0052 BFGS: 39 13:37:02 -166.363918 0.0012 BFGS: 40 13:37:02 -166.363918 0.0002 BFGS: 41 13:37:02 -166.363918 0.0000 BFGS: 42 13:37:02 -166.363918 0.0000 BFGS: 43 13:37:02 -166.363918 0.0000 BFGS: 44 13:37:02 -166.363918 0.0000 BFGS: 45 13:37:02 -166.363918 0.0000 BFGS: 46 13:37:02 -166.363918 0.0000 Minimization converged after 46 steps. Maximum force component: 5.600794364992974e-09 eV/Angstrom Maximum stress component: 8.365989634702858e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.62504583 0.25 0.91824734] [0.87495417 0.75 0.41824734] [0.37495417 0.75 0.08175266] [0.12504583 0.25 0.58175266] [0.13330429 0.25 0.91899128] [0.36669571 0.75 0.41899128] [0.86669571 0.75 0.08100872] [0.63330429 0.25 0.58100872] [0.11501099 0.25 0.25505376] [0.38498901 0.75 0.75505376] [0.88498901 0.75 0.74494624] [0.61501099 0.25 0.24494624]] cellpar = Cell([[5.198900005242033, 2.150975482144225e-36, 0.0], [5.033562624821811e-36, 3.6859914779908327, 0.0], [0.0, 0.0, 7.778971760639578]]) forces = [[ 3.28995582e-10 -2.90773457e-30 -4.43889847e-09] [-3.28995582e-10 2.90773457e-30 -4.43889847e-09] [-3.28995582e-10 2.90773457e-30 4.43889847e-09] [ 3.28995582e-10 2.90773457e-30 4.43889847e-09] [-2.83163938e-09 -1.17155300e-45 -5.60079436e-09] [ 2.83163938e-09 1.17155300e-45 -5.60079436e-09] [ 2.83163938e-09 1.17155300e-45 5.60079436e-09] [-2.83163938e-09 -1.17155300e-45 5.60079436e-09] [-1.72357517e-09 -7.13106220e-46 -1.09792387e-09] [ 1.72357517e-09 -2.90773457e-30 -1.09792387e-09] [ 1.72357517e-09 7.13106220e-46 1.09792387e-09] [-1.72357517e-09 -7.13106220e-46 1.09792387e-09]] stress = [-8.36598963e-11 7.76433155e-11 3.15241529e-12 0.00000000e+00 0.00000000e+00 1.67543338e-46] energy per atom = -13.863659860455959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0