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 14:17:40 -76.130167 4.5879 BFGS: 1 14:17:40 -76.834192 4.5743 BFGS: 2 14:17:40 -77.536038 4.5571 BFGS: 3 14:17:40 -78.235297 4.5395 BFGS: 4 14:17:40 -78.931431 4.5186 BFGS: 5 14:17:40 -79.623663 4.4893 BFGS: 6 14:17:40 -80.311008 4.4568 BFGS: 7 14:17:40 -80.992792 4.4182 BFGS: 8 14:17:40 -81.668133 4.3747 BFGS: 9 14:17:40 -82.336253 4.3260 BFGS: 10 14:17:40 -82.996343 4.2719 BFGS: 11 14:17:40 -83.647574 4.2136 BFGS: 12 14:17:40 -84.289260 4.1479 BFGS: 13 14:17:40 -84.920492 4.0782 BFGS: 14 14:17:40 -85.540392 4.0027 BFGS: 15 14:17:40 -86.147846 3.9189 BFGS: 16 14:17:40 -86.742351 3.8337 BFGS: 17 14:17:40 -87.322182 3.7336 BFGS: 18 14:17:40 -87.885805 3.6269 BFGS: 19 14:17:40 -88.432212 3.5117 BFGS: 20 14:17:40 -88.959897 3.3874 BFGS: 21 14:17:40 -89.467414 3.2523 BFGS: 22 14:17:40 -89.953066 3.1071 BFGS: 23 14:17:40 -90.415337 2.9528 BFGS: 24 14:17:40 -90.852829 2.7875 BFGS: 25 14:17:40 -91.263520 2.6090 BFGS: 26 14:17:40 -91.645690 2.4191 BFGS: 27 14:17:40 -91.997425 2.2156 BFGS: 28 14:17:40 -92.316725 1.9987 BFGS: 29 14:17:40 -92.602017 1.7722 BFGS: 30 14:17:40 -92.850943 1.5265 BFGS: 31 14:17:40 -93.061255 1.2668 BFGS: 32 14:17:40 -93.230767 0.9896 BFGS: 33 14:17:40 -93.357286 0.6986 BFGS: 34 14:17:40 -93.438649 0.3888 BFGS: 35 14:17:40 -93.472480 0.0597 BFGS: 36 14:17:40 -93.474009 0.0506 BFGS: 37 14:17:40 -93.474951 0.0410 BFGS: 38 14:17:40 -93.476751 0.0361 BFGS: 39 14:17:41 -93.477193 0.0174 BFGS: 40 14:17:41 -93.477261 0.0022 BFGS: 41 14:17:41 -93.477262 0.0003 BFGS: 42 14:17:41 -93.477262 0.0001 BFGS: 43 14:17:41 -93.477262 0.0000 BFGS: 44 14:17:41 -93.477262 0.0000 BFGS: 45 14:17:41 -93.477262 0.0000 BFGS: 46 14:17:41 -93.477262 0.0000 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