element(s): ['H', 'Mg'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7886', '0.34682259'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.34682259 0.34682259 0.34682259] [0. 0. 0. ]] spacegroup = 205 cell = [[4.7886, 0, 0], [0, 4.7886, 0], [0, 0, 4.7886]] ========================================= Step Time Energy fmax BFGS: 0 17:00:03 -12.766019 1.619499 BFGS: 1 17:00:03 -12.882194 1.628927 BFGS: 2 17:00:04 -13.135208 1.648615 BFGS: 3 17:00:04 -13.390808 1.667258 BFGS: 4 17:00:05 -13.648961 1.685670 BFGS: 5 17:00:05 -13.909379 1.701820 BFGS: 6 17:00:05 -14.171845 1.716469 BFGS: 7 17:00:06 -14.436133 1.729437 BFGS: 8 17:00:06 -14.701987 1.740530 BFGS: 9 17:00:07 -14.969123 1.749534 BFGS: 10 17:00:07 -15.237224 1.756217 BFGS: 11 17:00:07 -15.505938 1.760329 BFGS: 12 17:00:08 -15.774885 1.766462 BFGS: 13 17:00:08 -16.044202 1.764721 BFGS: 14 17:00:09 -16.312849 1.759519 BFGS: 15 17:00:09 -16.580824 1.755528 BFGS: 16 17:00:09 -16.847394 1.743159 BFGS: 17 17:00:10 -17.111602 1.725546 BFGS: 18 17:00:10 -17.372720 1.702889 BFGS: 19 17:00:11 -17.629979 1.674702 BFGS: 20 17:00:11 -17.882539 1.640461 BFGS: 21 17:00:11 -18.129480 1.599596 BFGS: 22 17:00:12 -18.369800 1.551491 BFGS: 23 17:00:12 -18.602408 1.495480 BFGS: 24 17:00:13 -18.826346 1.433453 BFGS: 25 17:00:13 -19.040333 1.359515 BFGS: 26 17:00:13 -19.242791 1.276040 BFGS: 27 17:00:14 -19.432287 1.180779 BFGS: 28 17:00:14 -19.607151 1.073449 BFGS: 29 17:00:15 -19.765700 0.953047 BFGS: 30 17:00:15 -19.907355 0.838683 BFGS: 31 17:00:15 -20.031836 0.689845 BFGS: 32 17:00:16 -20.135205 0.530258 BFGS: 33 17:00:16 -20.216679 0.348551 BFGS: 34 17:00:17 -20.275314 0.275078 BFGS: 35 17:00:17 -20.313626 0.323535 BFGS: 36 17:00:17 -20.343763 0.395816 BFGS: 37 17:00:18 -20.392455 0.507206 BFGS: 38 17:00:18 -20.456753 0.711606 BFGS: 39 17:00:19 -20.628883 0.861323 BFGS: 40 17:00:19 -20.913156 1.012165 BFGS: 41 17:00:20 -21.287019 1.153560 BFGS: 42 17:00:20 -21.728404 1.261760 BFGS: 43 17:00:21 -22.216614 1.328593 BFGS: 44 17:00:21 -22.733110 1.349012 BFGS: 45 17:00:21 -23.257602 1.310480 BFGS: 46 17:00:22 -23.762525 1.185367 BFGS: 47 17:00:22 -24.203664 0.931795 BFGS: 48 17:00:23 -24.511971 0.483768 BFGS: 49 17:00:23 -24.578947 0.263634 BFGS: 50 17:00:24 -24.592666 0.083970 BFGS: 51 17:00:24 -24.593333 0.070089 BFGS: 52 17:00:25 -24.593564 0.060311 BFGS: 53 17:00:25 -24.594119 0.031023 BFGS: 54 17:00:26 -24.594456 0.020891 BFGS: 55 17:00:26 -24.594560 0.005368 BFGS: 56 17:00:26 -24.594568 0.000814 BFGS: 57 17:00:27 -24.594568 0.000061 BFGS: 58 17:00:27 -24.594568 0.000002 BFGS: 59 17:00:28 -24.594568 0.000000 BFGS: 60 17:00:28 -24.594568 0.000000 Minimization converged after 60 steps. Maximum force component: 2.0502671719532585e-10 eV/Angstrom Maximum stress component: 7.441337690080518e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [4.63694201e-17 4.63694201e-17 4.63694201e-17] [5.00000000e-01 4.63694201e-17 5.00000000e-01] [4.63694201e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.63694201e-17]] cellpar = Cell([[3.914143857142703, -2.143011364356393e-37, 0.0], [5.632197724198495e-37, 3.914143857142703, 0.0], [0.0, 0.0, 3.914143857142703]]) forces = [[-2.05026717e-10 -2.05026717e-10 -2.05026717e-10] [ 2.05026717e-10 2.05026717e-10 -2.05026717e-10] [ 2.05026717e-10 -2.05026717e-10 2.05026717e-10] [-2.05026717e-10 2.05026717e-10 2.05026717e-10] [ 2.05026717e-10 2.05026717e-10 2.05026717e-10] [-2.05026717e-10 -2.05026717e-10 2.05026717e-10] [-2.05026717e-10 2.05026717e-10 -2.05026717e-10] [ 2.05026717e-10 -2.05026717e-10 -2.05026717e-10] [ 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]] stress = [7.44133769e-11 7.44133769e-11 7.44133769e-11 0.00000000e+00 0.00000000e+00 1.07271815e-33] energy per atom = -2.0495473474328807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_cP12_205_c_a, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.