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 15:54:08 -28.398320 8.070226 BFGS: 1 15:54:08 -29.021818 4.451947 BFGS: 2 15:54:08 -29.478978 3.187908 BFGS: 3 15:54:08 -29.759917 2.076585 BFGS: 4 15:54:08 -29.908982 1.168677 BFGS: 5 15:54:08 -29.962772 0.463969 BFGS: 6 15:54:08 -29.969671 0.322896 BFGS: 7 15:54:08 -29.983995 0.574444 BFGS: 8 15:54:08 -30.005518 0.826407 BFGS: 9 15:54:08 -30.029569 1.053817 BFGS: 10 15:54:08 -30.052950 1.278733 BFGS: 11 15:54:08 -30.074094 1.508239 BFGS: 12 15:54:08 -30.092481 1.739242 BFGS: 13 15:54:08 -30.205637 1.631956 BFGS: 14 15:54:08 -30.309734 1.567077 BFGS: 15 15:54:08 -30.414485 1.638698 BFGS: 16 15:54:08 -30.519021 2.352555 BFGS: 17 15:54:08 -30.646453 3.156347 BFGS: 18 15:54:08 -30.955548 2.671746 BFGS: 19 15:54:08 -31.195105 2.709261 BFGS: 20 15:54:08 -31.450566 2.695773 BFGS: 21 15:54:08 -31.716705 2.729882 BFGS: 22 15:54:08 -32.032387 2.731832 BFGS: 23 15:54:08 -32.407817 3.923640 BFGS: 24 15:54:08 -32.827261 7.128565 BFGS: 25 15:54:08 -33.262744 8.157931 BFGS: 26 15:54:09 -33.782344 9.081664 BFGS: 27 15:54:09 -34.409267 10.057713 BFGS: 28 15:54:09 -35.179747 11.117741 BFGS: 29 15:54:09 -36.136169 12.255487 BFGS: 30 15:54:09 -37.316346 13.446096 BFGS: 31 15:54:09 -38.718786 14.614434 BFGS: 32 15:54:09 -40.218512 15.565258 BFGS: 33 15:54:09 -41.569851 16.493904 BFGS: 34 15:54:09 -42.152055 17.083560 BFGS: 35 15:54:09 -42.937253 13.740806 BFGS: 36 15:54:09 -43.473720 12.413442 BFGS: 37 15:54:09 -44.266587 10.577918 BFGS: 38 15:54:09 -44.951385 8.908910 BFGS: 39 15:54:09 -45.518099 7.332503 BFGS: 40 15:54:09 -45.969803 5.839025 BFGS: 41 15:54:09 -46.313058 4.442085 BFGS: 42 15:54:09 -46.552192 3.172791 BFGS: 43 15:54:09 -46.690354 1.990697 BFGS: 44 15:54:10 -46.732851 1.070089 BFGS: 45 15:54:10 -46.735175 1.075102 BFGS: 46 15:54:10 -46.767062 0.810434 BFGS: 47 15:54:10 -46.779646 0.390566 BFGS: 48 15:54:10 -46.783771 0.095715 BFGS: 49 15:54:10 -46.784170 0.025065 BFGS: 50 15:54:10 -46.784186 0.002730 BFGS: 51 15:54:10 -46.784187 0.000819 BFGS: 52 15:54:10 -46.784187 0.000142 BFGS: 53 15:54:10 -46.784187 0.000001 BFGS: 54 15:54:10 -46.784187 0.000000 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