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 13:51:41 -28.398320 8.0702 BFGS: 1 13:51:41 -29.021818 4.4519 BFGS: 2 13:51:41 -29.478978 3.1879 BFGS: 3 13:51:41 -29.759917 2.0766 BFGS: 4 13:51:41 -29.908982 1.1687 BFGS: 5 13:51:41 -29.962772 0.4640 BFGS: 6 13:51:41 -29.969671 0.3229 BFGS: 7 13:51:41 -29.983995 0.5744 BFGS: 8 13:51:41 -30.005518 0.8264 BFGS: 9 13:51:41 -30.029569 1.0538 BFGS: 10 13:51:41 -30.052950 1.2787 BFGS: 11 13:51:41 -30.074094 1.5082 BFGS: 12 13:51:41 -30.092481 1.7392 BFGS: 13 13:51:41 -30.205637 1.6320 BFGS: 14 13:51:41 -30.309734 1.5671 BFGS: 15 13:51:41 -30.414485 1.6387 BFGS: 16 13:51:42 -30.519021 2.3526 BFGS: 17 13:51:42 -30.646453 3.1563 BFGS: 18 13:51:42 -30.955548 2.6717 BFGS: 19 13:51:42 -31.195105 2.7093 BFGS: 20 13:51:42 -31.450566 2.6958 BFGS: 21 13:51:42 -31.716705 2.7299 BFGS: 22 13:51:42 -32.032387 2.7318 BFGS: 23 13:51:42 -32.407817 3.9236 BFGS: 24 13:51:42 -32.827261 7.1286 BFGS: 25 13:51:42 -33.262744 8.1579 BFGS: 26 13:51:42 -33.782344 9.0817 BFGS: 27 13:51:42 -34.409267 10.0577 BFGS: 28 13:51:42 -35.179747 11.1177 BFGS: 29 13:51:42 -36.136169 12.2555 BFGS: 30 13:51:42 -37.316346 13.4461 BFGS: 31 13:51:42 -38.718786 14.6144 BFGS: 32 13:51:42 -40.218512 15.5653 BFGS: 33 13:51:42 -41.569851 16.4939 BFGS: 34 13:51:43 -42.152055 17.0836 BFGS: 35 13:51:43 -42.937253 13.7408 BFGS: 36 13:51:43 -43.473720 12.4134 BFGS: 37 13:51:43 -44.266587 10.5779 BFGS: 38 13:51:43 -44.951385 8.9089 BFGS: 39 13:51:43 -45.518099 7.3325 BFGS: 40 13:51:43 -45.969803 5.8390 BFGS: 41 13:51:43 -46.313058 4.4421 BFGS: 42 13:51:43 -46.552192 3.1728 BFGS: 43 13:51:43 -46.690354 1.9907 BFGS: 44 13:51:43 -46.732851 1.0701 BFGS: 45 13:51:43 -46.735175 1.0751 BFGS: 46 13:51:43 -46.767062 0.8104 BFGS: 47 13:51:43 -46.779646 0.3906 BFGS: 48 13:51:44 -46.783771 0.0957 BFGS: 49 13:51:44 -46.784170 0.0251 BFGS: 50 13:51:44 -46.784186 0.0027 BFGS: 51 13:51:44 -46.784187 0.0008 BFGS: 52 13:51:44 -46.784187 0.0001 BFGS: 53 13:51:44 -46.784187 0.0000 BFGS: 54 13:51:44 -46.784187 0.0000 Minimization converged after 54 steps. Maximum force component: 1.6633501958439234e-09 eV/Angstrom Maximum stress component: 3.2116241496540235e-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 1.25650599e-32] [6.25843155e-01 6.25843155e-01 0.00000000e+00] [1.25843155e-01 8.74156845e-01 5.00000000e-01] [8.74156845e-01 1.25843155e-01 5.00000000e-01]] cellpar = Cell([[3.6372166350243935, 5.462743500931929e-34, -2.308251515279933e-31], [4.62355212829961e-34, 3.6372166350243966, 2.0905919322239265e-17], [-1.1964729178089786e-32, 2.2692437283001967e-17, 3.801260247173988]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.66335020e-09 -1.66335020e-09 -9.56057021e-27] [ 1.66335020e-09 1.66335020e-09 9.56057021e-27] [ 1.66335020e-09 -1.66335020e-09 -9.56057021e-27] [-1.66335020e-09 1.66335020e-09 9.56057021e-27]] stress = [ 3.21162415e-10 3.21162415e-10 -2.93039389e-10 2.32234174e-27 8.91504804e-34 1.45154788e-49] energy per atom = -7.797364423428847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0