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_1959HighCutoff_K__MO_836927321152_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 -7.185425 0.0655 BFGS: 1 17:05:13 -7.185661 0.0651 BFGS: 2 17:05:13 -7.196322 0.0444 BFGS: 3 17:05:13 -7.203201 0.0227 BFGS: 4 17:05:13 -7.206295 0.0130 BFGS: 5 17:05:13 -7.206496 0.0192 BFGS: 6 17:05:13 -7.206512 0.0195 BFGS: 7 17:05:13 -7.206833 0.0229 BFGS: 8 17:05:13 -7.207029 0.0226 BFGS: 9 17:05:13 -7.207150 0.0198 BFGS: 10 17:05:13 -7.207183 0.0178 BFGS: 11 17:05:13 -7.207212 0.0162 BFGS: 12 17:05:13 -7.207277 0.0137 BFGS: 13 17:05:13 -7.207418 0.0096 BFGS: 14 17:05:13 -7.207640 0.0108 BFGS: 15 17:05:13 -7.207893 0.0120 BFGS: 16 17:05:13 -7.208003 0.0100 BFGS: 17 17:05:13 -7.208024 0.0081 BFGS: 18 17:05:13 -7.208027 0.0075 BFGS: 19 17:05:13 -7.208031 0.0071 BFGS: 20 17:05:13 -7.208041 0.0062 BFGS: 21 17:05:13 -7.208067 0.0065 BFGS: 22 17:05:13 -7.208122 0.0080 BFGS: 23 17:05:13 -7.208212 0.0085 BFGS: 24 17:05:13 -7.208300 0.0064 BFGS: 25 17:05:13 -7.208338 0.0050 BFGS: 26 17:05:13 -7.208345 0.0047 BFGS: 27 17:05:13 -7.208348 0.0045 BFGS: 28 17:05:13 -7.208354 0.0046 BFGS: 29 17:05:13 -7.208368 0.0053 BFGS: 30 17:05:13 -7.208401 0.0061 BFGS: 31 17:05:13 -7.208469 0.0065 BFGS: 32 17:05:13 -7.208570 0.0056 BFGS: 33 17:05:13 -7.208646 0.0072 BFGS: 34 17:05:13 -7.208669 0.0077 BFGS: 35 17:05:13 -7.208673 0.0075 BFGS: 36 17:05:13 -7.208674 0.0072 BFGS: 37 17:05:13 -7.208678 0.0067 BFGS: 38 17:05:13 -7.208687 0.0057 BFGS: 39 17:05:13 -7.208706 0.0037 BFGS: 40 17:05:13 -7.208734 0.0017 BFGS: 41 17:05:13 -7.208761 0.0013 BFGS: 42 17:05:13 -7.208772 0.0007 BFGS: 43 17:05:14 -7.208773 0.0002 BFGS: 44 17:05:14 -7.208773 0.0001 BFGS: 45 17:05:14 -7.208773 0.0001 BFGS: 46 17:05:14 -7.208773 0.0001 BFGS: 47 17:05:14 -7.208773 0.0001 BFGS: 48 17:05:14 -7.208773 0.0001 BFGS: 49 17:05:14 -7.208773 0.0000 BFGS: 50 17:05:14 -7.208773 0.0000 BFGS: 51 17:05:14 -7.208773 0.0000 BFGS: 52 17:05:14 -7.208773 0.0000 BFGS: 53 17:05:14 -7.208773 0.0000 BFGS: 54 17:05:14 -7.208773 0.0000 BFGS: 55 17:05:14 -7.208773 0.0000 Minimization converged after 55 steps. Maximum force component: 2.019105029283157e-10 eV/Angstrom Maximum stress component: 8.025354640208937e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.99501549 0.25 0.80941086] [0.50498451 0.75 0.30941086] [0.00498451 0.75 0.19058914] [0.49501549 0.25 0.69058914] [0.80806596 0.25 0.48001567] [0.69193404 0.75 0.98001567] [0.19193404 0.75 0.51998433] [0.30806596 0.25 0.01998433]] cellpar = Cell([[11.575175252748267, 5.405793528810783e-37, 0.0], [-2.2518168051748005e-37, 4.484587915602185, 0.0], [0.0, 0.0, 11.12229483406074]]) forces = [[-8.22522271e-11 -3.45480086e-33 2.01910503e-10] [ 8.22522271e-11 3.45480086e-33 2.01910503e-10] [ 8.22522271e-11 6.90960172e-33 -2.01910503e-10] [-8.22522271e-11 -3.84131166e-48 -2.01910503e-10] [ 5.41007707e-11 6.90960172e-33 1.29219614e-10] [-5.41007707e-11 -1.72740043e-33 1.29219614e-10] [-5.41007707e-11 -2.52659324e-48 -1.29219614e-10] [ 5.41007707e-11 3.45480086e-33 -1.29219614e-10]] stress = [ 1.67284733e-12 8.02535464e-12 -2.23925581e-13 0.00000000e+00 0.00000000e+00 2.37448998e-34] energy per atom = -0.9010966143204264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0