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 16:04:52 -1.613356 1.048727 BFGS: 1 16:04:52 -1.644358 1.016147 BFGS: 2 16:04:52 -1.741285 0.915390 BFGS: 3 16:04:52 -1.828854 0.823255 BFGS: 4 16:04:52 -1.907886 0.739261 BFGS: 5 16:04:52 -1.979360 0.664172 BFGS: 6 16:04:52 -2.043776 0.592322 BFGS: 7 16:04:52 -2.101859 0.528681 BFGS: 8 16:04:52 -2.154294 0.469944 BFGS: 9 16:04:52 -2.201646 0.415412 BFGS: 10 16:04:52 -2.244195 0.363213 BFGS: 11 16:04:52 -2.282364 0.387228 BFGS: 12 16:04:52 -2.316575 0.408869 BFGS: 13 16:04:52 -2.347340 0.429762 BFGS: 14 16:04:52 -2.374894 0.451728 BFGS: 15 16:04:52 -2.399680 0.469828 BFGS: 16 16:04:52 -2.422029 0.485408 BFGS: 17 16:04:52 -2.442336 0.498011 BFGS: 18 16:04:52 -2.460619 0.511704 BFGS: 19 16:04:52 -2.477240 0.523947 BFGS: 20 16:04:52 -2.492355 0.534521 BFGS: 21 16:04:52 -2.506154 0.543079 BFGS: 22 16:04:52 -2.518866 0.548926 BFGS: 23 16:04:52 -2.530629 0.555321 BFGS: 24 16:04:52 -2.541768 0.556833 BFGS: 25 16:04:52 -2.552291 0.555122 BFGS: 26 16:04:52 -2.562445 0.549352 BFGS: 27 16:04:52 -2.572452 0.539109 BFGS: 28 16:04:52 -2.582564 0.521328 BFGS: 29 16:04:52 -2.593297 0.494584 BFGS: 30 16:04:52 -2.603583 0.461569 BFGS: 31 16:04:52 -2.614232 0.418843 BFGS: 32 16:04:52 -2.625734 0.363295 BFGS: 33 16:04:52 -2.639468 0.298190 BFGS: 34 16:04:52 -2.656479 0.225158 BFGS: 35 16:04:52 -2.677599 0.168983 BFGS: 36 16:04:52 -2.697031 0.152071 BFGS: 37 16:04:52 -2.712011 0.130067 BFGS: 38 16:04:52 -2.723977 0.106405 BFGS: 39 16:04:52 -2.733300 0.080126 BFGS: 40 16:04:52 -2.739922 0.051909 BFGS: 41 16:04:52 -2.743694 0.021818 BFGS: 42 16:04:52 -2.744552 0.009593 BFGS: 43 16:04:52 -2.744569 0.004405 BFGS: 44 16:04:52 -2.744574 0.000033 BFGS: 45 16:04:52 -2.744574 0.000000 BFGS: 46 16:04:52 -2.744574 0.000000 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