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 14:53:36 -7.185425 0.065456 BFGS: 1 14:53:37 -7.185661 0.065076 BFGS: 2 14:53:37 -7.196322 0.044378 BFGS: 3 14:53:38 -7.203201 0.022731 BFGS: 4 14:53:38 -7.206295 0.013034 BFGS: 5 14:53:38 -7.206496 0.019238 BFGS: 6 14:53:39 -7.206512 0.019515 BFGS: 7 14:53:39 -7.206833 0.022890 BFGS: 8 14:53:40 -7.207029 0.022567 BFGS: 9 14:53:40 -7.207150 0.019803 BFGS: 10 14:53:41 -7.207183 0.017847 BFGS: 11 14:53:41 -7.207212 0.016246 BFGS: 12 14:53:42 -7.207277 0.013696 BFGS: 13 14:53:42 -7.207418 0.009609 BFGS: 14 14:53:42 -7.207640 0.010793 BFGS: 15 14:53:43 -7.207893 0.011971 BFGS: 16 14:53:43 -7.208003 0.009992 BFGS: 17 14:53:44 -7.208024 0.008063 BFGS: 18 14:53:44 -7.208027 0.007546 BFGS: 19 14:53:44 -7.208031 0.007057 BFGS: 20 14:53:45 -7.208041 0.006218 BFGS: 21 14:53:45 -7.208067 0.006533 BFGS: 22 14:53:45 -7.208122 0.008043 BFGS: 23 14:53:46 -7.208212 0.008453 BFGS: 24 14:53:46 -7.208300 0.006441 BFGS: 25 14:53:46 -7.208338 0.005032 BFGS: 26 14:53:47 -7.208345 0.004740 BFGS: 27 14:53:47 -7.208348 0.004545 BFGS: 28 14:53:48 -7.208354 0.004591 BFGS: 29 14:53:48 -7.208368 0.005289 BFGS: 30 14:53:48 -7.208401 0.006121 BFGS: 31 14:53:49 -7.208469 0.006540 BFGS: 32 14:53:49 -7.208570 0.005559 BFGS: 33 14:53:50 -7.208646 0.007233 BFGS: 34 14:53:50 -7.208669 0.007714 BFGS: 35 14:53:50 -7.208673 0.007456 BFGS: 36 14:53:51 -7.208674 0.007208 BFGS: 37 14:53:51 -7.208678 0.006680 BFGS: 38 14:53:52 -7.208687 0.005718 BFGS: 39 14:53:52 -7.208706 0.003725 BFGS: 40 14:53:53 -7.208734 0.001670 BFGS: 41 14:53:53 -7.208761 0.001258 BFGS: 42 14:53:53 -7.208772 0.000728 BFGS: 43 14:53:54 -7.208773 0.000195 BFGS: 44 14:53:54 -7.208773 0.000083 BFGS: 45 14:53:55 -7.208773 0.000081 BFGS: 46 14:53:55 -7.208773 0.000080 BFGS: 47 14:53:56 -7.208773 0.000074 BFGS: 48 14:53:56 -7.208773 0.000062 BFGS: 49 14:53:57 -7.208773 0.000039 BFGS: 50 14:53:57 -7.208773 0.000025 BFGS: 51 14:53:57 -7.208773 0.000009 BFGS: 52 14:53:58 -7.208773 0.000002 BFGS: 53 14:53:58 -7.208773 0.000000 BFGS: 54 14:53:58 -7.208773 0.000000 BFGS: 55 14:53:59 -7.208773 0.000000 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