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_1959HighCutoff_K__MO_836927321152_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 14:19:36 -1.684510 1.024586 BFGS: 1 14:19:36 -1.714178 0.994184 BFGS: 2 14:19:36 -1.809204 0.895695 BFGS: 3 14:19:36 -1.895153 0.805797 BFGS: 4 14:19:36 -1.972815 0.723250 BFGS: 5 14:19:36 -2.042969 0.647500 BFGS: 6 14:19:36 -2.106305 0.577723 BFGS: 7 14:19:36 -2.163445 0.513353 BFGS: 8 14:19:36 -2.214949 0.454326 BFGS: 9 14:19:36 -2.261388 0.400045 BFGS: 10 14:19:36 -2.303209 0.378829 BFGS: 11 14:19:36 -2.340876 0.402057 BFGS: 12 14:19:36 -2.374797 0.423880 BFGS: 13 14:19:36 -2.405382 0.444330 BFGS: 14 14:19:36 -2.432953 0.463351 BFGS: 15 14:19:36 -2.457805 0.480971 BFGS: 16 14:19:36 -2.480252 0.496931 BFGS: 17 14:19:36 -2.500548 0.511708 BFGS: 18 14:19:36 -2.518965 0.524906 BFGS: 19 14:19:36 -2.535715 0.536374 BFGS: 20 14:19:36 -2.551037 0.546434 BFGS: 21 14:19:36 -2.565120 0.554349 BFGS: 22 14:19:36 -2.578144 0.559917 BFGS: 23 14:19:36 -2.590272 0.562869 BFGS: 24 14:19:36 -2.601679 0.562907 BFGS: 25 14:19:36 -2.612498 0.559669 BFGS: 26 14:19:36 -2.622902 0.551717 BFGS: 27 14:19:36 -2.633083 0.538029 BFGS: 28 14:19:36 -2.643324 0.516903 BFGS: 29 14:19:36 -2.653854 0.485228 BFGS: 30 14:19:36 -2.663970 0.443998 BFGS: 31 14:19:36 -2.674661 0.393485 BFGS: 32 14:19:36 -2.686981 0.331858 BFGS: 33 14:19:37 -2.702168 0.259710 BFGS: 34 14:19:37 -2.721421 0.177757 BFGS: 35 14:19:37 -2.744324 0.159293 BFGS: 36 14:19:37 -2.760604 0.138215 BFGS: 37 14:19:37 -2.773511 0.114791 BFGS: 38 14:19:37 -2.783743 0.089580 BFGS: 39 14:19:37 -2.791345 0.062333 BFGS: 40 14:19:37 -2.796185 0.033330 BFGS: 41 14:19:37 -2.798091 0.012364 BFGS: 42 14:19:37 -2.798135 0.005444 BFGS: 43 14:19:37 -2.798141 0.001171 BFGS: 44 14:19:37 -2.798142 0.000038 BFGS: 45 14:19:37 -2.798142 0.000003 BFGS: 46 14:19:37 -2.798142 0.000000 BFGS: 47 14:19:37 -2.798142 0.000000 Minimization converged after 47 steps. Maximum force component: 1.9097495896335713e-32 eV/Angstrom Maximum stress component: 1.8026993916832038e-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([[7.436990096131927, 6.577675051883996e-17, -1.53330917263787e-36], [-3.7184950480659635, 6.44062235094352, 1.643013246015707e-36], [8.224252567605805e-36, 4.241483972055609e-35, 4.428575395875845]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.90974959e-32 -6.61556664e-33 -4.83755760e-69] [-1.90974959e-32 6.61556664e-33 5.68608398e-34]] stress = [ 9.17248073e-12 9.17248073e-12 1.80269939e-11 -9.73449587e-35 1.85174675e-35 -2.83230774e-28] energy per atom = -0.9327138654645578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0