element(s): ['Mo', 'U'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6017', '3.0888469', '0.3416131'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'U'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.3416131]] spacegroup = 139 cell = [[3.6017, 0, 0], [0, 3.6017, 0], [0, 0, 11.1251]] ========================================= Step Time Energy fmax BFGS: 0 16:51:08 -26.511056 62.468103 BFGS: 1 16:51:09 -34.453214 52.876850 BFGS: 2 16:51:09 -40.774612 45.190663 BFGS: 3 16:51:09 -45.872986 38.061419 BFGS: 4 16:51:09 -50.197399 32.434288 BFGS: 5 16:51:09 -53.581967 27.591860 BFGS: 6 16:51:10 -56.300896 23.502452 BFGS: 7 16:51:10 -58.493743 20.001791 BFGS: 8 16:51:10 -60.248353 17.007317 BFGS: 9 16:51:10 -61.649190 14.444954 BFGS: 10 16:51:10 -62.762933 12.245748 BFGS: 11 16:51:11 -63.643946 10.357856 BFGS: 12 16:51:11 -64.337091 8.736623 BFGS: 13 16:51:11 -64.879512 7.349960 BFGS: 14 16:51:11 -65.301975 6.155798 BFGS: 15 16:51:11 -65.629867 5.132588 BFGS: 16 16:51:12 -65.884294 4.257287 BFGS: 17 16:51:12 -66.082673 3.509897 BFGS: 18 16:51:12 -66.239276 2.874774 BFGS: 19 16:51:12 -66.365728 2.340402 BFGS: 20 16:51:12 -66.472671 1.913637 BFGS: 21 16:51:13 -66.565565 1.514957 BFGS: 22 16:51:13 -66.649017 1.171149 BFGS: 23 16:51:13 -66.726601 1.368014 BFGS: 24 16:51:13 -66.800716 1.653595 BFGS: 25 16:51:13 -66.872893 1.904208 BFGS: 26 16:51:13 -66.944471 2.123711 BFGS: 27 16:51:14 -67.015358 2.316700 BFGS: 28 16:51:14 -67.085928 2.484024 BFGS: 29 16:51:14 -67.156242 2.626862 BFGS: 30 16:51:14 -67.226230 2.745675 BFGS: 31 16:51:14 -67.295768 2.840294 BFGS: 32 16:51:15 -67.364591 2.910191 BFGS: 33 16:51:15 -67.432396 2.953724 BFGS: 34 16:51:15 -67.499324 2.955879 BFGS: 35 16:51:15 -67.564049 2.943751 BFGS: 36 16:51:15 -67.626957 2.895198 BFGS: 37 16:51:15 -67.686988 2.813950 BFGS: 38 16:51:16 -67.744266 2.686361 BFGS: 39 16:51:16 -67.798173 2.486772 BFGS: 40 16:51:16 -67.848709 2.194887 BFGS: 41 16:51:16 -67.896817 1.741202 BFGS: 42 16:51:16 -67.944257 1.363893 BFGS: 43 16:51:17 -67.983836 1.022629 BFGS: 44 16:51:17 -68.023448 0.538466 BFGS: 45 16:51:17 -68.040407 0.158998 BFGS: 46 16:51:17 -68.043078 0.035758 BFGS: 47 16:51:17 -68.043126 0.007585 BFGS: 48 16:51:18 -68.043128 0.000119 BFGS: 49 16:51:18 -68.043128 0.000061 BFGS: 50 16:51:18 -68.043128 0.000019 BFGS: 51 16:51:18 -68.043128 0.000003 BFGS: 52 16:51:18 -68.043128 0.000000 BFGS: 53 16:51:19 -68.043128 0.000000 BFGS: 54 16:51:19 -68.043128 0.000000 Minimization converged after 54 steps. Maximum force component: 9.45864701912974e-10 eV/Angstrom Maximum stress component: 4.439157134863773e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'U', 'U', 'U', 'U'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.87897567e-33 3.43986185e-01] [4.44195806e-34 2.75159027e-32 6.56013815e-01] [5.00000000e-01 5.00000000e-01 8.43986185e-01] [5.00000000e-01 5.00000000e-01 1.56013815e-01]] cellpar = Cell([[3.5836590293853607, -1.464415379149088e-34, -3.769927923715632e-32], [9.325405373598676e-35, 3.58365902938536, 1.0553344475932086e-16], [-2.754526309611021e-31, 3.6674777339704864e-16, 14.731104574757008]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.76688032e-31 -2.35485652e-26 -9.45864702e-10] [-1.76688032e-31 2.35483885e-26 9.45864702e-10] [-1.76688032e-31 -2.35485652e-26 -9.45864702e-10] [-1.76688032e-31 2.35484768e-26 9.45864702e-10]] stress = [-4.43915713e-12 -4.43915713e-12 1.37969018e-12 2.27824406e-27 -3.61171677e-33 -5.30147739e-48] energy per atom = -11.3405213167839 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0