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_1959LowCutoff_K__MO_749732139672_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 16:16:52 -6.356145 0.066706 BFGS: 1 16:16:52 -6.356388 0.066086 BFGS: 2 16:16:52 -6.366816 0.035217 BFGS: 3 16:16:52 -6.373137 0.026344 BFGS: 4 16:16:52 -6.375854 0.013423 BFGS: 5 16:16:52 -6.375952 0.017328 BFGS: 6 16:16:52 -6.375967 0.017210 BFGS: 7 16:16:52 -6.376451 0.012726 BFGS: 8 16:16:52 -6.376458 0.012857 BFGS: 9 16:16:52 -6.376596 0.013349 BFGS: 10 16:16:52 -6.376750 0.011497 BFGS: 11 16:16:52 -6.376960 0.009655 BFGS: 12 16:16:52 -6.377054 0.008096 BFGS: 13 16:16:52 -6.377075 0.006529 BFGS: 14 16:16:52 -6.377077 0.006071 BFGS: 15 16:16:52 -6.377080 0.005768 BFGS: 16 16:16:52 -6.377087 0.005110 BFGS: 17 16:16:52 -6.377103 0.004073 BFGS: 18 16:16:52 -6.377136 0.004501 BFGS: 19 16:16:52 -6.377178 0.004841 BFGS: 20 16:16:52 -6.377207 0.004000 BFGS: 21 16:16:52 -6.377215 0.003003 BFGS: 22 16:16:52 -6.377216 0.002647 BFGS: 23 16:16:52 -6.377217 0.002504 BFGS: 24 16:16:52 -6.377219 0.002274 BFGS: 25 16:16:52 -6.377223 0.002742 BFGS: 26 16:16:52 -6.377234 0.003394 BFGS: 27 16:16:52 -6.377255 0.003979 BFGS: 28 16:16:52 -6.377288 0.006544 BFGS: 29 16:16:52 -6.377343 0.005740 BFGS: 30 16:16:52 -6.377337 0.005699 BFGS: 31 16:16:52 -6.377386 0.004814 BFGS: 32 16:16:52 -6.377395 0.004248 BFGS: 33 16:16:52 -6.377399 0.003592 BFGS: 34 16:16:52 -6.377400 0.003400 BFGS: 35 16:16:52 -6.377403 0.002935 BFGS: 36 16:16:52 -6.377410 0.002406 BFGS: 37 16:16:52 -6.377426 0.002456 BFGS: 38 16:16:52 -6.377448 0.002323 BFGS: 39 16:16:52 -6.377466 0.001208 BFGS: 40 16:16:52 -6.377472 0.000539 BFGS: 41 16:16:52 -6.377472 0.000476 BFGS: 42 16:16:52 -6.377472 0.000448 BFGS: 43 16:16:52 -6.377472 0.000429 BFGS: 44 16:16:52 -6.377472 0.000379 BFGS: 45 16:16:52 -6.377472 0.000359 BFGS: 46 16:16:52 -6.377473 0.000311 BFGS: 47 16:16:52 -6.377473 0.000171 BFGS: 48 16:16:52 -6.377473 0.000077 BFGS: 49 16:16:52 -6.377474 0.000022 BFGS: 50 16:16:52 -6.377474 0.000009 BFGS: 51 16:16:52 -6.377474 0.000003 BFGS: 52 16:16:52 -6.377474 0.000001 BFGS: 53 16:16:53 -6.377474 0.000000 BFGS: 54 16:16:53 -6.377474 0.000000 BFGS: 55 16:16:53 -6.377474 0.000000 Minimization converged after 55 steps. Maximum force component: 1.185524466817316e-10 eV/Angstrom Maximum stress component: 1.1470580223411303e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.99500488 0.25 0.81001683] [0.50499512 0.75 0.31001683] [0.00499512 0.75 0.18998317] [0.49500488 0.25 0.68998317] [0.80908034 0.25 0.4798312 ] [0.69091966 0.75 0.9798312 ] [0.19091966 0.75 0.5201688 ] [0.30908034 0.25 0.0201688 ]] cellpar = Cell([[11.863693035806573, 5.790504631847274e-40, 0.0], [3.5794300580781714e-38, 4.617356090711975, 0.0], [0.0, 0.0, 11.509495322306211]]) forces = [[ 1.18552447e-10 3.55708174e-33 8.17454313e-11] [-1.18552447e-10 -1.77854087e-33 8.17454313e-11] [-1.18552447e-10 -5.78638110e-51 -8.17454313e-11] [ 1.18552447e-10 7.11416349e-33 -8.17454313e-11] [ 2.95223122e-11 3.55708174e-33 3.35544137e-11] [-2.95223122e-11 3.55708174e-33 3.35544137e-11] [-2.95223122e-11 -3.55708174e-33 -3.35544137e-11] [ 2.95223122e-11 3.55708174e-33 -3.35544137e-11]] stress = [ 7.54758415e-12 -2.37837405e-12 1.14705802e-11 0.00000000e+00 0.00000000e+00 5.62531956e-35] energy per atom = -0.7971841886955935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0