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 16:35:39 -150.630685 10.242017 BFGS: 1 16:35:39 -152.113551 10.035080 BFGS: 2 16:35:39 -153.453811 9.824231 BFGS: 3 16:35:39 -154.668085 9.585554 BFGS: 4 16:35:40 -155.774912 9.302193 BFGS: 5 16:35:40 -156.792512 8.984548 BFGS: 6 16:35:40 -157.733367 8.627924 BFGS: 7 16:35:40 -158.605114 8.228123 BFGS: 8 16:35:41 -159.415575 7.773419 BFGS: 9 16:35:41 -160.171648 7.259944 BFGS: 10 16:35:41 -160.876320 6.676519 BFGS: 11 16:35:42 -161.533087 6.017778 BFGS: 12 16:35:42 -162.143047 5.257980 BFGS: 13 16:35:42 -162.706715 4.392552 BFGS: 14 16:35:42 -163.224111 3.390086 BFGS: 15 16:35:43 -163.694895 2.465397 BFGS: 16 16:35:43 -164.117873 2.061430 BFGS: 17 16:35:43 -164.416641 1.687807 BFGS: 18 16:35:44 -164.643976 1.378079 BFGS: 19 16:35:44 -164.832117 2.064007 BFGS: 20 16:35:44 -165.007815 2.624555 BFGS: 21 16:35:44 -165.176938 3.033627 BFGS: 22 16:35:45 -165.345172 3.291258 BFGS: 23 16:35:45 -165.509580 3.434930 BFGS: 24 16:35:45 -165.671185 3.425473 BFGS: 25 16:35:46 -165.825492 3.302068 BFGS: 26 16:35:46 -165.973506 2.962740 BFGS: 27 16:35:46 -166.111855 2.407993 BFGS: 28 16:35:47 -166.230016 1.537882 BFGS: 29 16:35:47 -166.309642 0.692540 BFGS: 30 16:35:47 -166.346373 0.363132 BFGS: 31 16:35:48 -166.355171 0.387650 BFGS: 32 16:35:48 -166.359874 0.303843 BFGS: 33 16:35:48 -166.362821 0.136498 BFGS: 34 16:35:49 -166.363706 0.038314 BFGS: 35 16:35:49 -166.363879 0.023623 BFGS: 36 16:35:49 -166.363898 0.018879 BFGS: 37 16:35:50 -166.363910 0.013529 BFGS: 38 16:35:50 -166.363917 0.005157 BFGS: 39 16:35:50 -166.363918 0.001195 BFGS: 40 16:35:51 -166.363918 0.000193 BFGS: 41 16:35:51 -166.363918 0.000026 BFGS: 42 16:35:52 -166.363918 0.000006 BFGS: 43 16:35:52 -166.363918 0.000001 BFGS: 44 16:35:52 -166.363918 0.000000 BFGS: 45 16:35:53 -166.363918 0.000000 BFGS: 46 16:35:53 -166.363918 0.000000 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