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 16:21:27 -12.766019 1.619499 BFGS: 1 16:21:27 -12.882194 1.628927 BFGS: 2 16:21:27 -13.135208 1.648615 BFGS: 3 16:21:27 -13.390808 1.667258 BFGS: 4 16:21:28 -13.648961 1.685670 BFGS: 5 16:21:28 -13.909379 1.701820 BFGS: 6 16:21:28 -14.171845 1.716469 BFGS: 7 16:21:28 -14.436133 1.729437 BFGS: 8 16:21:28 -14.701987 1.740530 BFGS: 9 16:21:28 -14.969123 1.749534 BFGS: 10 16:21:28 -15.237224 1.756217 BFGS: 11 16:21:28 -15.505938 1.760329 BFGS: 12 16:21:28 -15.774885 1.766462 BFGS: 13 16:21:28 -16.044202 1.764721 BFGS: 14 16:21:28 -16.312849 1.759519 BFGS: 15 16:21:28 -16.580824 1.755528 BFGS: 16 16:21:28 -16.847394 1.743159 BFGS: 17 16:21:28 -17.111602 1.725546 BFGS: 18 16:21:28 -17.372720 1.702889 BFGS: 19 16:21:28 -17.629979 1.674702 BFGS: 20 16:21:28 -17.882539 1.640461 BFGS: 21 16:21:28 -18.129480 1.599596 BFGS: 22 16:21:28 -18.369800 1.551491 BFGS: 23 16:21:28 -18.602408 1.495480 BFGS: 24 16:21:28 -18.826346 1.433453 BFGS: 25 16:21:28 -19.040333 1.359515 BFGS: 26 16:21:28 -19.242791 1.276040 BFGS: 27 16:21:28 -19.432287 1.180779 BFGS: 28 16:21:28 -19.607151 1.073449 BFGS: 29 16:21:28 -19.765700 0.953047 BFGS: 30 16:21:28 -19.907355 0.838683 BFGS: 31 16:21:28 -20.031836 0.689845 BFGS: 32 16:21:28 -20.135205 0.530258 BFGS: 33 16:21:28 -20.216679 0.348551 BFGS: 34 16:21:28 -20.275314 0.275078 BFGS: 35 16:21:29 -20.313626 0.323535 BFGS: 36 16:21:29 -20.343763 0.395816 BFGS: 37 16:21:29 -20.392455 0.507206 BFGS: 38 16:21:29 -20.456753 0.711606 BFGS: 39 16:21:29 -20.628883 0.861323 BFGS: 40 16:21:29 -20.913156 1.012165 BFGS: 41 16:21:29 -21.287019 1.153560 BFGS: 42 16:21:29 -21.728404 1.261760 BFGS: 43 16:21:29 -22.216614 1.328593 BFGS: 44 16:21:29 -22.733110 1.349012 BFGS: 45 16:21:29 -23.257602 1.310480 BFGS: 46 16:21:29 -23.762525 1.185367 BFGS: 47 16:21:29 -24.203664 0.931795 BFGS: 48 16:21:29 -24.511971 0.483768 BFGS: 49 16:21:29 -24.578947 0.263634 BFGS: 50 16:21:29 -24.592666 0.083970 BFGS: 51 16:21:29 -24.593333 0.070089 BFGS: 52 16:21:29 -24.593564 0.060311 BFGS: 53 16:21:29 -24.594119 0.031023 BFGS: 54 16:21:29 -24.594456 0.020891 BFGS: 55 16:21:29 -24.594560 0.005368 BFGS: 56 16:21:29 -24.594568 0.000814 BFGS: 57 16:21:29 -24.594568 0.000061 BFGS: 58 16:21:29 -24.594568 0.000002 BFGS: 59 16:21:29 -24.594568 0.000000 BFGS: 60 16:21:29 -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, -2.8111266782431766e-37, 0.0], [9.634207504011343e-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.