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 13:48:01 -26.511056 62.4681 BFGS: 1 13:48:01 -34.453214 52.8768 BFGS: 2 13:48:01 -40.774612 45.1907 BFGS: 3 13:48:01 -45.872986 38.0614 BFGS: 4 13:48:01 -50.197399 32.4343 BFGS: 5 13:48:01 -53.581967 27.5919 BFGS: 6 13:48:01 -56.300896 23.5025 BFGS: 7 13:48:01 -58.493743 20.0018 BFGS: 8 13:48:01 -60.248353 17.0073 BFGS: 9 13:48:01 -61.649190 14.4450 BFGS: 10 13:48:01 -62.762933 12.2457 BFGS: 11 13:48:01 -63.643946 10.3579 BFGS: 12 13:48:02 -64.337091 8.7366 BFGS: 13 13:48:02 -64.879512 7.3500 BFGS: 14 13:48:02 -65.301975 6.1558 BFGS: 15 13:48:02 -65.629867 5.1326 BFGS: 16 13:48:02 -65.884294 4.2573 BFGS: 17 13:48:02 -66.082673 3.5099 BFGS: 18 13:48:02 -66.239276 2.8748 BFGS: 19 13:48:02 -66.365728 2.3404 BFGS: 20 13:48:02 -66.472671 1.9136 BFGS: 21 13:48:02 -66.565565 1.5150 BFGS: 22 13:48:02 -66.649017 1.1711 BFGS: 23 13:48:02 -66.726601 1.3680 BFGS: 24 13:48:02 -66.800716 1.6536 BFGS: 25 13:48:02 -66.872893 1.9042 BFGS: 26 13:48:02 -66.944471 2.1237 BFGS: 27 13:48:02 -67.015358 2.3167 BFGS: 28 13:48:02 -67.085928 2.4840 BFGS: 29 13:48:02 -67.156242 2.6269 BFGS: 30 13:48:02 -67.226230 2.7457 BFGS: 31 13:48:02 -67.295768 2.8403 BFGS: 32 13:48:02 -67.364591 2.9102 BFGS: 33 13:48:02 -67.432396 2.9537 BFGS: 34 13:48:02 -67.499324 2.9559 BFGS: 35 13:48:02 -67.564049 2.9438 BFGS: 36 13:48:02 -67.626957 2.8952 BFGS: 37 13:48:02 -67.686988 2.8140 BFGS: 38 13:48:02 -67.744266 2.6864 BFGS: 39 13:48:02 -67.798173 2.4868 BFGS: 40 13:48:02 -67.848709 2.1949 BFGS: 41 13:48:02 -67.896817 1.7412 BFGS: 42 13:48:02 -67.944257 1.3639 BFGS: 43 13:48:02 -67.983836 1.0226 BFGS: 44 13:48:02 -68.023448 0.5385 BFGS: 45 13:48:02 -68.040407 0.1590 BFGS: 46 13:48:02 -68.043078 0.0358 BFGS: 47 13:48:02 -68.043126 0.0076 BFGS: 48 13:48:02 -68.043128 0.0001 BFGS: 49 13:48:02 -68.043128 0.0001 BFGS: 50 13:48:02 -68.043128 0.0000 BFGS: 51 13:48:02 -68.043128 0.0000 BFGS: 52 13:48:02 -68.043128 0.0000 BFGS: 53 13:48:02 -68.043128 0.0000 BFGS: 54 13:48:02 -68.043128 0.0000 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