element(s): ['K'] AFLOW prototype label: A_hP3_191_ad Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4143', '1.1679996'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'K'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[5.4143, 0, 0], [-2.70715, 4.6889213437101, 0], [0, 0, 6.3239]] ========================================= Step Time Energy fmax BFGS: 0 15:14:40 -1.613356 1.0487 BFGS: 1 15:14:40 -1.644358 1.0161 BFGS: 2 15:14:40 -1.741285 0.9154 BFGS: 3 15:14:40 -1.828854 0.8233 BFGS: 4 15:14:40 -1.907886 0.7393 BFGS: 5 15:14:40 -1.979360 0.6642 BFGS: 6 15:14:40 -2.043776 0.5923 BFGS: 7 15:14:40 -2.101859 0.5287 BFGS: 8 15:14:40 -2.154294 0.4699 BFGS: 9 15:14:40 -2.201646 0.4154 BFGS: 10 15:14:40 -2.244195 0.3632 BFGS: 11 15:14:40 -2.282364 0.3872 BFGS: 12 15:14:40 -2.316575 0.4089 BFGS: 13 15:14:40 -2.347340 0.4298 BFGS: 14 15:14:40 -2.374894 0.4517 BFGS: 15 15:14:40 -2.399680 0.4698 BFGS: 16 15:14:40 -2.422029 0.4854 BFGS: 17 15:14:40 -2.442336 0.4980 BFGS: 18 15:14:40 -2.460619 0.5117 BFGS: 19 15:14:40 -2.477240 0.5239 BFGS: 20 15:14:40 -2.492355 0.5345 BFGS: 21 15:14:40 -2.506154 0.5431 BFGS: 22 15:14:40 -2.518866 0.5489 BFGS: 23 15:14:40 -2.530629 0.5553 BFGS: 24 15:14:40 -2.541768 0.5568 BFGS: 25 15:14:40 -2.552291 0.5551 BFGS: 26 15:14:40 -2.562445 0.5494 BFGS: 27 15:14:40 -2.572452 0.5391 BFGS: 28 15:14:40 -2.582564 0.5213 BFGS: 29 15:14:40 -2.593297 0.4946 BFGS: 30 15:14:40 -2.603583 0.4616 BFGS: 31 15:14:40 -2.614232 0.4188 BFGS: 32 15:14:40 -2.625734 0.3633 BFGS: 33 15:14:40 -2.639468 0.2982 BFGS: 34 15:14:40 -2.656479 0.2252 BFGS: 35 15:14:40 -2.677599 0.1690 BFGS: 36 15:14:40 -2.697031 0.1521 BFGS: 37 15:14:41 -2.712011 0.1301 BFGS: 38 15:14:41 -2.723977 0.1064 BFGS: 39 15:14:41 -2.733300 0.0801 BFGS: 40 15:14:41 -2.739922 0.0519 BFGS: 41 15:14:41 -2.743694 0.0218 BFGS: 42 15:14:41 -2.744552 0.0096 BFGS: 43 15:14:41 -2.744569 0.0044 BFGS: 44 15:14:41 -2.744574 0.0000 BFGS: 45 15:14:41 -2.744574 0.0000 BFGS: 46 15:14:41 -2.744574 0.0000 Minimization converged after 46 steps. Maximum force component: 1.7280240840572577e-32 eV/Angstrom Maximum stress component: 1.498603141786354e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[7.477011685935852, 3.4560380853274922e-16, 7.831855349134679e-36], [-3.738505842967926, 6.475282064413564, 1.7222044916679553e-35], [-5.661718469356976e-35, -1.4630703708363558e-34, 4.4521528796195895]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.84005352e-33 -1.77495660e-49 -4.02229460e-69] [-1.72802408e-32 3.32558390e-33 -7.24425785e-69]] stress = [1.49860314e-11 1.49860314e-11 8.49359689e-12 1.06888679e-34 6.17122074e-35 1.15297250e-28] energy per atom = -0.914857876504738 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0