element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 12:58:49 -76.130167 4.587883 BFGS: 1 12:58:49 -76.834192 4.574348 BFGS: 2 12:58:50 -77.536038 4.557114 BFGS: 3 12:58:50 -78.235297 4.539546 BFGS: 4 12:58:50 -78.931431 4.518649 BFGS: 5 12:58:51 -79.623663 4.489257 BFGS: 6 12:58:51 -80.311008 4.456796 BFGS: 7 12:58:51 -80.992792 4.418203 BFGS: 8 12:58:51 -81.668133 4.374678 BFGS: 9 12:58:52 -82.336253 4.325993 BFGS: 10 12:58:52 -82.996343 4.271904 BFGS: 11 12:58:52 -83.647574 4.213601 BFGS: 12 12:58:52 -84.289260 4.147924 BFGS: 13 12:58:53 -84.920492 4.078211 BFGS: 14 12:58:53 -85.540392 4.002697 BFGS: 15 12:58:53 -86.147846 3.918877 BFGS: 16 12:58:53 -86.742351 3.833728 BFGS: 17 12:58:54 -87.322182 3.733631 BFGS: 18 12:58:54 -87.885805 3.626901 BFGS: 19 12:58:54 -88.432212 3.511666 BFGS: 20 12:58:54 -88.959897 3.387440 BFGS: 21 12:58:55 -89.467414 3.252254 BFGS: 22 12:58:55 -89.953066 3.107051 BFGS: 23 12:58:55 -90.415337 2.952803 BFGS: 24 12:58:55 -90.852829 2.787499 BFGS: 25 12:58:56 -91.263520 2.609043 BFGS: 26 12:58:56 -91.645690 2.419120 BFGS: 27 12:58:56 -91.997425 2.215627 BFGS: 28 12:58:56 -92.316725 1.998671 BFGS: 29 12:58:57 -92.602017 1.772205 BFGS: 30 12:58:57 -92.850943 1.526472 BFGS: 31 12:58:57 -93.061255 1.266845 BFGS: 32 12:58:57 -93.230767 0.989598 BFGS: 33 12:58:58 -93.357286 0.698649 BFGS: 34 12:58:58 -93.438649 0.388837 BFGS: 35 12:58:58 -93.472480 0.059708 BFGS: 36 12:58:58 -93.474009 0.050553 BFGS: 37 12:58:59 -93.474951 0.040973 BFGS: 38 12:58:59 -93.476751 0.036134 BFGS: 39 12:58:59 -93.477193 0.017401 BFGS: 40 12:58:59 -93.477261 0.002177 BFGS: 41 12:59:00 -93.477262 0.000253 BFGS: 42 12:59:00 -93.477262 0.000051 BFGS: 43 12:59:00 -93.477262 0.000012 BFGS: 44 12:59:00 -93.477262 0.000001 BFGS: 45 12:59:01 -93.477262 0.000000 BFGS: 46 12:59:01 -93.477262 0.000000 Minimization converged after 46 steps. Maximum force component: 2.584937071851488e-09 eV/Angstrom Maximum stress component: 8.623906124668347e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.05396203 0.05396203 0.05396203] [0.44603797 0.94603797 0.55396203] [0.94603797 0.55396203 0.44603797] [0.55396203 0.44603797 0.94603797] [0.80396203 0.30396203 0.19603797] [0.69603797 0.69603797 0.69603797] [0.30396203 0.19603797 0.80396203] [0.19603797 0.80396203 0.30396203] [0.125 0.1948468 0.4448468 ] [0.375 0.8051532 0.9448468 ] [0.875 0.6948468 0.0551532 ] [0.625 0.3051532 0.5551532 ] [0.4448468 0.125 0.1948468 ] [0.9448468 0.375 0.8051532 ] [0.0551532 0.875 0.6948468 ] [0.5551532 0.625 0.3051532 ] [0.1948468 0.4448468 0.125 ] [0.8051532 0.9448468 0.375 ] [0.6948468 0.0551532 0.875 ] [0.3051532 0.5551532 0.625 ]] cellpar = Cell([[6.642616585364177, -2.0318402006151454e-32, 6.549936524310544e-33], [3.999405529684065e-33, 6.642616585364177, -1.359012440419409e-17], [-6.446507390290465e-33, -1.3590124404194089e-17, 6.642616585364177]]) forces = [[ 2.58493707e-09 2.58493707e-09 2.58493707e-09] [-2.58493707e-09 -2.58493707e-09 2.58493707e-09] [-2.58493707e-09 2.58493707e-09 -2.58493707e-09] [ 2.58493707e-09 -2.58493707e-09 -2.58493707e-09] [ 2.58493707e-09 2.58493707e-09 -2.58493707e-09] [-2.58493707e-09 -2.58493707e-09 -2.58493707e-09] [ 2.58493707e-09 -2.58493707e-09 2.58493707e-09] [-2.58493707e-09 2.58493707e-09 2.58493707e-09] [-4.36675044e-31 9.70440253e-10 9.70440253e-10] [-1.52607549e-42 -9.70440253e-10 9.70440253e-10] [ 4.36675044e-31 9.70440253e-10 -9.70440253e-10] [-8.73350089e-31 -9.70440253e-10 -9.70440253e-10] [ 9.70440253e-10 -1.98542300e-27 9.70440253e-10] [ 9.70440253e-10 1.98542300e-27 -9.70440253e-10] [-9.70440253e-10 -1.98504091e-27 9.70440253e-10] [-9.70440253e-10 1.98542300e-27 -9.70440253e-10] [ 9.70440253e-10 9.70440253e-10 -1.98517737e-27] [-9.70440253e-10 9.70440253e-10 -1.98520466e-27] [ 9.70440253e-10 -9.70440253e-10 1.98585968e-27] [-9.70440253e-10 -9.70440253e-10 1.98520466e-27]] stress = [-8.62390612e-11 -8.62390612e-11 -8.62390612e-11 2.60878504e-31 -2.97968814e-33 6.26520576e-51] energy per atom = -4.673863116427071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0