element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_oC12_65_acg_h Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0.5 ] [0.67226996 0. 0. ] [0.84252523 0. 0.5 ]] spacegroup = 65 cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]] ========================================= Step Time Energy fmax BFGS: 0 09:49:30 -155.340910 12.9888 BFGS: 1 09:49:30 -156.960261 12.6640 BFGS: 2 09:49:30 -158.478438 12.3701 BFGS: 3 09:49:30 -159.929888 12.0427 BFGS: 4 09:49:30 -161.318570 11.6997 BFGS: 5 09:49:30 -162.647596 11.3477 BFGS: 6 09:49:30 -163.923319 10.9756 BFGS: 7 09:49:30 -165.149923 10.6056 BFGS: 8 09:49:30 -166.333310 10.2123 BFGS: 9 09:49:30 -167.479828 9.7992 BFGS: 10 09:49:30 -168.593686 9.3970 BFGS: 11 09:49:30 -169.672921 8.9647 BFGS: 12 09:49:30 -170.720588 8.5058 BFGS: 13 09:49:30 -171.734121 8.0204 BFGS: 14 09:49:30 -172.703907 7.5227 BFGS: 15 09:49:30 -173.612690 6.9748 BFGS: 16 09:49:30 -174.447148 6.3905 BFGS: 17 09:49:30 -175.191879 5.7729 BFGS: 18 09:49:30 -175.833092 5.1116 BFGS: 19 09:49:30 -176.365841 4.4228 BFGS: 20 09:49:30 -176.793473 3.7224 BFGS: 21 09:49:30 -177.126789 3.0139 BFGS: 22 09:49:30 -177.382976 2.3193 BFGS: 23 09:49:30 -177.580899 2.0949 BFGS: 24 09:49:30 -177.738431 2.4207 BFGS: 25 09:49:30 -177.870049 2.6402 BFGS: 26 09:49:30 -177.985728 2.7453 BFGS: 27 09:49:30 -178.091395 2.7425 BFGS: 28 09:49:30 -178.190114 2.6312 BFGS: 29 09:49:30 -178.281768 2.4289 BFGS: 30 09:49:30 -178.365733 2.1338 BFGS: 31 09:49:30 -178.438702 1.7632 BFGS: 32 09:49:30 -178.497420 1.3177 BFGS: 33 09:49:30 -178.538092 1.0152 BFGS: 34 09:49:30 -178.557392 0.6627 BFGS: 35 09:49:30 -178.564716 0.4801 BFGS: 36 09:49:30 -178.575515 0.2075 BFGS: 37 09:49:30 -178.579445 0.1108 BFGS: 38 09:49:30 -178.580475 0.0991 BFGS: 39 09:49:30 -178.580711 0.0695 BFGS: 40 09:49:30 -178.581022 0.0977 BFGS: 41 09:49:30 -178.581542 0.1015 BFGS: 42 09:49:30 -178.581921 0.0627 BFGS: 43 09:49:30 -178.582066 0.0245 BFGS: 44 09:49:30 -178.582094 0.0063 BFGS: 45 09:49:30 -178.582098 0.0019 BFGS: 46 09:49:30 -178.582098 0.0006 BFGS: 47 09:49:30 -178.582098 0.0001 BFGS: 48 09:49:30 -178.582098 0.0000 BFGS: 49 09:49:30 -178.582098 0.0000 BFGS: 50 09:49:30 -178.582098 0.0000 BFGS: 51 09:49:30 -178.582098 0.0000 Minimization converged after 51 steps. Maximum force component: 1.2472506970913518e-09 eV/Angstrom Maximum stress component: 9.801723390058453e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.59699545e-53 5.00000000e-01] [3.46179339e-54 5.00000000e-01 5.00000000e-01] [6.29745390e-01 5.32498869e-36 1.25219985e-36] [3.70254610e-01 2.39800886e-36 0.00000000e+00] [1.29745390e-01 5.00000000e-01 8.49341931e-37] [8.70254610e-01 5.00000000e-01 0.00000000e+00] [8.36999017e-01 3.24436513e-36 5.00000000e-01] [1.63000983e-01 0.00000000e+00 5.00000000e-01] [3.36999017e-01 5.00000000e-01 5.00000000e-01] [6.63000983e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.063674471980015, 1.56255162381799e-36, 0.0], [-3.3355923621073575e-37, 3.886190132076917, 0.0], [0.0, 0.0, 3.53527044260071]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.24725070e-09 7.66415866e-31 0.00000000e+00] [-1.24725070e-09 -7.66415866e-31 0.00000000e+00] [ 1.24725070e-09 3.83207933e-31 0.00000000e+00] [-1.24725070e-09 -3.83207933e-31 0.00000000e+00] [ 6.40137347e-10 8.29140121e-47 0.00000000e+00] [-6.40137347e-10 -8.29140121e-47 0.00000000e+00] [ 6.40137347e-10 8.29140121e-47 0.00000000e+00] [-6.40137347e-10 -8.29140121e-47 0.00000000e+00]] stress = [-9.80172339e-11 -3.73956249e-11 -9.11339888e-11 0.00000000e+00 0.00000000e+00 -8.07992159e-48] energy per atom = -14.881841502691598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0