element(s): ['Mn', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4766', '0.65942903', '0.30575883'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.30575883 0.30575883 0. ]] spacegroup = 136 cell = [[4.4766, 0, 0], [0, 4.4766, 0], [0, 0, 2.952]] ========================================= Step Time Energy fmax BFGS: 0 13:15:35 -28.398320 8.070226 BFGS: 1 13:15:35 -29.021818 4.451947 BFGS: 2 13:15:35 -29.478978 3.187908 BFGS: 3 13:15:36 -29.759917 2.076585 BFGS: 4 13:15:36 -29.908982 1.168677 BFGS: 5 13:15:36 -29.962772 0.463969 BFGS: 6 13:15:36 -29.969671 0.322896 BFGS: 7 13:15:36 -29.983995 0.574444 BFGS: 8 13:15:36 -30.005518 0.826407 BFGS: 9 13:15:36 -30.029569 1.053817 BFGS: 10 13:15:36 -30.052950 1.278733 BFGS: 11 13:15:36 -30.074094 1.508239 BFGS: 12 13:15:36 -30.092481 1.739242 BFGS: 13 13:15:36 -30.205637 1.631956 BFGS: 14 13:15:36 -30.309734 1.567077 BFGS: 15 13:15:36 -30.414485 1.638698 BFGS: 16 13:15:36 -30.519021 2.352555 BFGS: 17 13:15:37 -30.646453 3.156347 BFGS: 18 13:15:37 -30.955548 2.671746 BFGS: 19 13:15:38 -31.195105 2.709261 BFGS: 20 13:15:38 -31.450566 2.695773 BFGS: 21 13:15:38 -31.716705 2.729882 BFGS: 22 13:15:39 -32.032387 2.731832 BFGS: 23 13:15:39 -32.407817 3.923640 BFGS: 24 13:15:39 -32.827262 7.128565 BFGS: 25 13:15:40 -33.262744 8.157931 BFGS: 26 13:15:40 -33.782344 9.081664 BFGS: 27 13:15:41 -34.409267 10.057714 BFGS: 28 13:15:41 -35.179747 11.117742 BFGS: 29 13:15:42 -36.136170 12.255487 BFGS: 30 13:15:42 -37.316346 13.446097 BFGS: 31 13:15:43 -38.718787 14.614435 BFGS: 32 13:15:43 -40.218513 15.565259 BFGS: 33 13:15:44 -41.569852 16.493899 BFGS: 34 13:15:44 -42.152052 17.083569 BFGS: 35 13:15:45 -42.937234 13.740890 BFGS: 36 13:15:45 -43.473692 12.413519 BFGS: 37 13:15:46 -44.266555 10.577972 BFGS: 38 13:15:46 -44.951352 8.908952 BFGS: 39 13:15:47 -45.518069 7.332539 BFGS: 40 13:15:47 -45.969776 5.839058 BFGS: 41 13:15:47 -46.313038 4.442116 BFGS: 42 13:15:48 -46.552181 3.172819 BFGS: 43 13:15:48 -46.690355 1.990723 BFGS: 44 13:15:48 -46.732863 1.069959 BFGS: 45 13:15:49 -46.735187 1.074968 BFGS: 46 13:15:49 -46.767065 0.810333 BFGS: 47 13:15:49 -46.779647 0.390514 BFGS: 48 13:15:50 -46.783771 0.095707 BFGS: 49 13:15:50 -46.784170 0.025062 BFGS: 50 13:15:50 -46.784186 0.002730 BFGS: 51 13:15:51 -46.784187 0.000819 BFGS: 52 13:15:51 -46.784187 0.000142 BFGS: 53 13:15:51 -46.784187 0.000001 BFGS: 54 13:15:52 -46.784187 0.000000 Minimization converged after 54 steps. Maximum force component: 1.6630569082058247e-09 eV/Angstrom Maximum stress component: 3.2084619908839704e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.74156845e-01 3.74156845e-01 1.29703844e-32] [6.25843155e-01 6.25843155e-01 1.62129805e-32] [1.25843155e-01 8.74156845e-01 5.00000000e-01] [8.74156845e-01 1.25843155e-01 5.00000000e-01]] cellpar = Cell([[3.637216635024336, -2.825139231601251e-34, -3.4595240707748975e-32], [-1.6200723129135312e-34, 3.6372166350243322, -9.529796610727848e-17], [8.382570590925657e-32, -7.267816557862823e-17, 3.8012602471740484]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.66305691e-09 -1.66305691e-09 4.35734125e-26] [ 1.66305691e-09 1.66305691e-09 -4.35735999e-26] [ 1.66305691e-09 -1.66305691e-09 4.35736936e-26] [-1.66305691e-09 1.66305691e-09 -4.35733188e-26]] stress = [ 3.20846199e-10 3.20846199e-10 -2.92689154e-10 -3.23012039e-27 -1.41250673e-41 1.53507765e-58] energy per atom = -7.797364423428856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0