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 16:03:57 -155.340910 12.988750 BFGS: 1 16:03:57 -156.960261 12.664026 BFGS: 2 16:03:57 -158.478438 12.370077 BFGS: 3 16:03:57 -159.929888 12.042699 BFGS: 4 16:03:57 -161.318570 11.699664 BFGS: 5 16:03:58 -162.647596 11.347726 BFGS: 6 16:03:58 -163.923319 10.975583 BFGS: 7 16:03:58 -165.149923 10.605614 BFGS: 8 16:03:58 -166.333310 10.212317 BFGS: 9 16:03:58 -167.479828 9.799151 BFGS: 10 16:03:58 -168.593686 9.396960 BFGS: 11 16:03:58 -169.672921 8.964670 BFGS: 12 16:03:58 -170.720588 8.505790 BFGS: 13 16:03:58 -171.734121 8.020356 BFGS: 14 16:03:58 -172.703907 7.522732 BFGS: 15 16:03:58 -173.612690 6.974777 BFGS: 16 16:03:58 -174.447148 6.390464 BFGS: 17 16:03:58 -175.191879 5.772862 BFGS: 18 16:03:58 -175.833092 5.111622 BFGS: 19 16:03:58 -176.365841 4.422778 BFGS: 20 16:03:59 -176.793473 3.722401 BFGS: 21 16:03:59 -177.126789 3.013880 BFGS: 22 16:03:59 -177.382976 2.319274 BFGS: 23 16:03:59 -177.580899 2.094905 BFGS: 24 16:03:59 -177.738431 2.420676 BFGS: 25 16:03:59 -177.870049 2.640167 BFGS: 26 16:03:59 -177.985728 2.745304 BFGS: 27 16:03:59 -178.091395 2.742531 BFGS: 28 16:03:59 -178.190114 2.631179 BFGS: 29 16:04:00 -178.281768 2.428877 BFGS: 30 16:04:00 -178.365733 2.133787 BFGS: 31 16:04:00 -178.438702 1.763154 BFGS: 32 16:04:00 -178.497420 1.317670 BFGS: 33 16:04:01 -178.538092 1.015192 BFGS: 34 16:04:01 -178.557392 0.662679 BFGS: 35 16:04:01 -178.564716 0.480069 BFGS: 36 16:04:02 -178.575515 0.207495 BFGS: 37 16:04:02 -178.579445 0.110826 BFGS: 38 16:04:02 -178.580475 0.099103 BFGS: 39 16:04:03 -178.580711 0.069518 BFGS: 40 16:04:03 -178.581022 0.097684 BFGS: 41 16:04:03 -178.581542 0.101456 BFGS: 42 16:04:04 -178.581921 0.062725 BFGS: 43 16:04:04 -178.582066 0.024494 BFGS: 44 16:04:04 -178.582094 0.006312 BFGS: 45 16:04:05 -178.582098 0.001859 BFGS: 46 16:04:05 -178.582098 0.000582 BFGS: 47 16:04:06 -178.582098 0.000072 BFGS: 48 16:04:06 -178.582098 0.000003 BFGS: 49 16:04:06 -178.582098 0.000000 BFGS: 50 16:04:07 -178.582098 0.000000 BFGS: 51 16:04:07 -178.582098 0.000000 Minimization converged after 51 steps. Maximum force component: 1.2472256827582991e-09 eV/Angstrom Maximum stress component: 9.80160763828026e-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 2.57909863e-52 5.00000000e-01] [2.76943472e-53 5.00000000e-01 5.00000000e-01] [6.29745390e-01 6.31533192e-36 0.00000000e+00] [3.70254610e-01 0.00000000e+00 0.00000000e+00] [1.29745390e-01 5.00000000e-01 0.00000000e+00] [8.70254610e-01 5.00000000e-01 3.15914107e-37] [8.36999017e-01 9.34518009e-37 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, 2.4776712833230503e-36, 0.0], [-1.7579295457824572e-36, 3.886190132076916, 0.0], [0.0, 0.0, 3.5352704426007113]]) 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] [ 1.24722568e-09 1.53283173e-30 0.00000000e+00] [-1.24722568e-09 -1.53283173e-30 0.00000000e+00] [ 1.24722568e-09 1.53283173e-30 0.00000000e+00] [-1.24722568e-09 -1.53283173e-30 0.00000000e+00] [ 6.40204989e-10 1.31487095e-46 0.00000000e+00] [-6.40204989e-10 -1.31487095e-46 0.00000000e+00] [ 6.40204989e-10 1.31487095e-46 0.00000000e+00] [-6.40204989e-10 -1.31487095e-46 0.00000000e+00]] stress = [-9.80160764e-11 -3.73958356e-11 -9.11310770e-11 0.00000000e+00 0.00000000e+00 -4.25824064e-47] energy per atom = -14.881841502691588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0