element(s): ['K'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4453', '0.39849545', '1.0096197', '0.99416568', '0.81770974', '0.81821423', '0.47748547'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'K'] representative atom coordinates = [[0.99416568 0.25 0.81770974] [0.81821423 0.25 0.47748547]] spacegroup = 62 cell = [[11.4453, 0, 0], [0, 4.5609, 0], [0, 0, 11.5554]] ========================================= Step Time Energy fmax BFGS: 0 17:05:13 -7.049834 0.0487 BFGS: 1 17:05:13 -7.050010 0.0484 BFGS: 2 17:05:13 -7.060071 0.0281 BFGS: 3 17:05:13 -7.065240 0.0147 BFGS: 4 17:05:13 -7.066076 0.0176 BFGS: 5 17:05:13 -7.066093 0.0182 BFGS: 6 17:05:13 -7.066169 0.0198 BFGS: 7 17:05:13 -7.066295 0.0215 BFGS: 8 17:05:13 -7.066469 0.0218 BFGS: 9 17:05:13 -7.066613 0.0200 BFGS: 10 17:05:13 -7.066665 0.0178 BFGS: 11 17:05:13 -7.066686 0.0165 BFGS: 12 17:05:13 -7.066716 0.0155 BFGS: 13 17:05:13 -7.066793 0.0122 BFGS: 14 17:05:13 -7.066919 0.0091 BFGS: 15 17:05:13 -7.067202 0.0091 BFGS: 16 17:05:13 -7.067375 0.0100 BFGS: 17 17:05:13 -7.067441 0.0090 BFGS: 18 17:05:13 -7.067454 0.0087 BFGS: 19 17:05:13 -7.067457 0.0081 BFGS: 20 17:05:13 -7.067462 0.0077 BFGS: 21 17:05:13 -7.067485 0.0064 BFGS: 22 17:05:13 -7.067527 0.0068 BFGS: 23 17:05:13 -7.067614 0.0080 BFGS: 24 17:05:13 -7.067713 0.0072 BFGS: 25 17:05:13 -7.067782 0.0051 BFGS: 26 17:05:13 -7.067800 0.0051 BFGS: 27 17:05:13 -7.067803 0.0047 BFGS: 28 17:05:13 -7.067806 0.0045 BFGS: 29 17:05:13 -7.067815 0.0050 BFGS: 30 17:05:13 -7.067836 0.0056 BFGS: 31 17:05:13 -7.067884 0.0060 BFGS: 32 17:05:13 -7.067973 0.0055 BFGS: 33 17:05:13 -7.068079 0.0058 BFGS: 34 17:05:13 -7.068149 0.0069 BFGS: 35 17:05:13 -7.068160 0.0069 BFGS: 36 17:05:13 -7.068162 0.0065 BFGS: 37 17:05:13 -7.068163 0.0063 BFGS: 38 17:05:13 -7.068169 0.0055 BFGS: 39 17:05:13 -7.068179 0.0043 BFGS: 40 17:05:13 -7.068199 0.0020 BFGS: 41 17:05:13 -7.068219 0.0013 BFGS: 42 17:05:13 -7.068230 0.0007 BFGS: 43 17:05:13 -7.068232 0.0003 BFGS: 44 17:05:13 -7.068232 0.0001 BFGS: 45 17:05:13 -7.068232 0.0001 BFGS: 46 17:05:13 -7.068232 0.0001 BFGS: 47 17:05:13 -7.068232 0.0000 BFGS: 48 17:05:13 -7.068232 0.0000 BFGS: 49 17:05:13 -7.068232 0.0000 BFGS: 50 17:05:13 -7.068232 0.0000 BFGS: 51 17:05:13 -7.068232 0.0000 BFGS: 52 17:05:13 -7.068232 0.0000 BFGS: 53 17:05:13 -7.068232 0.0000 BFGS: 54 17:05:13 -7.068232 0.0000 BFGS: 55 17:05:13 -7.068232 0.0000 Minimization converged after 55 steps. Maximum force component: 1.340564026606106e-10 eV/Angstrom Maximum stress component: 6.123353441470027e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.99499189 0.25 0.80948743] [0.50500811 0.75 0.30948743] [0.00500811 0.75 0.19051257] [0.49499189 0.25 0.69051257] [0.80813587 0.25 0.47999322] [0.69186413 0.75 0.97999322] [0.19186413 0.75 0.52000678] [0.30813587 0.25 0.02000678]] cellpar = Cell([[11.629854852234855, -2.9870257489173513e-37, 0.0], [4.6291865799392765e-37, 4.504318261642642, 0.0], [0.0, 0.0, 11.174269758773216]]) forces = [[-6.86385982e-11 1.76292192e-48 1.34056403e-10] [ 6.86385982e-11 -7.48218872e-33 1.34056403e-10] [ 6.86385982e-11 3.47000057e-33 -1.34056403e-10] [-6.86385982e-11 3.90375064e-33 -1.34056403e-10] [ 1.98374445e-11 3.47000057e-33 8.88720130e-11] [-1.98374445e-11 3.47000057e-33 8.88720130e-11] [-1.98374445e-11 3.47000057e-33 -8.88720130e-11] [ 1.98374445e-11 8.67500142e-34 -8.88720130e-11]] stress = [ 2.53821083e-12 6.12335344e-12 2.54182888e-13 0.00000000e+00 0.00000000e+00 -1.17648691e-34] energy per atom = -0.8835290527846725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0