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 17:05:13 -6.356145 0.0667 BFGS: 1 17:05:13 -6.356388 0.0661 BFGS: 2 17:05:13 -6.366816 0.0352 BFGS: 3 17:05:13 -6.373137 0.0263 BFGS: 4 17:05:13 -6.375854 0.0134 BFGS: 5 17:05:13 -6.375952 0.0173 BFGS: 6 17:05:13 -6.375967 0.0172 BFGS: 7 17:05:13 -6.376451 0.0127 BFGS: 8 17:05:13 -6.376458 0.0129 BFGS: 9 17:05:13 -6.376596 0.0133 BFGS: 10 17:05:13 -6.376750 0.0115 BFGS: 11 17:05:13 -6.376960 0.0097 BFGS: 12 17:05:13 -6.377054 0.0081 BFGS: 13 17:05:13 -6.377075 0.0065 BFGS: 14 17:05:13 -6.377077 0.0061 BFGS: 15 17:05:13 -6.377080 0.0058 BFGS: 16 17:05:13 -6.377087 0.0051 BFGS: 17 17:05:13 -6.377103 0.0041 BFGS: 18 17:05:13 -6.377136 0.0045 BFGS: 19 17:05:13 -6.377178 0.0048 BFGS: 20 17:05:13 -6.377207 0.0040 BFGS: 21 17:05:13 -6.377215 0.0030 BFGS: 22 17:05:13 -6.377216 0.0026 BFGS: 23 17:05:13 -6.377217 0.0025 BFGS: 24 17:05:13 -6.377219 0.0023 BFGS: 25 17:05:13 -6.377223 0.0027 BFGS: 26 17:05:13 -6.377234 0.0034 BFGS: 27 17:05:13 -6.377255 0.0040 BFGS: 28 17:05:13 -6.377288 0.0065 BFGS: 29 17:05:13 -6.377343 0.0057 BFGS: 30 17:05:13 -6.377337 0.0057 BFGS: 31 17:05:13 -6.377386 0.0048 BFGS: 32 17:05:13 -6.377395 0.0042 BFGS: 33 17:05:13 -6.377399 0.0036 BFGS: 34 17:05:13 -6.377400 0.0034 BFGS: 35 17:05:13 -6.377403 0.0029 BFGS: 36 17:05:13 -6.377410 0.0024 BFGS: 37 17:05:13 -6.377426 0.0025 BFGS: 38 17:05:13 -6.377448 0.0023 BFGS: 39 17:05:13 -6.377466 0.0012 BFGS: 40 17:05:13 -6.377472 0.0005 BFGS: 41 17:05:13 -6.377472 0.0005 BFGS: 42 17:05:13 -6.377472 0.0004 BFGS: 43 17:05:13 -6.377472 0.0004 BFGS: 44 17:05:13 -6.377472 0.0004 BFGS: 45 17:05:13 -6.377472 0.0004 BFGS: 46 17:05:13 -6.377473 0.0003 BFGS: 47 17:05:13 -6.377473 0.0002 BFGS: 48 17:05:13 -6.377473 0.0001 BFGS: 49 17:05:13 -6.377474 0.0000 BFGS: 50 17:05:13 -6.377474 0.0000 BFGS: 51 17:05:13 -6.377474 0.0000 BFGS: 52 17:05:13 -6.377474 0.0000 BFGS: 53 17:05:13 -6.377474 0.0000 BFGS: 54 17:05:13 -6.377474 0.0000 BFGS: 55 17:05:13 -6.377474 0.0000 Minimization converged after 55 steps. Maximum force component: 1.185526875643493e-10 eV/Angstrom Maximum stress component: 1.1470586034461386e-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([[11.863693035806577, 5.057684876024184e-37, 0.0], [3.993018375715239e-37, 4.617356090711975, 0.0], [0.0, 0.0, 11.509495322306206]]) forces = [[ 1.18552688e-10 -1.77854087e-33 8.17442119e-11] [-1.18552688e-10 -4.44635218e-34 8.17442119e-11] [-1.18552688e-10 1.77854087e-33 -8.17442119e-11] [ 1.18552688e-10 5.05409347e-48 -8.17442119e-11] [ 2.95237214e-11 -1.77854087e-33 3.35541001e-11] [-2.95237214e-11 -1.77854087e-33 3.35541001e-11] [-2.95237214e-11 8.89270436e-34 -3.35541001e-11] [ 2.95237214e-11 1.77854087e-33 -3.35541001e-11]] stress = [ 7.54758204e-12 -2.37837432e-12 1.14705860e-11 0.00000000e+00 0.00000000e+00 -7.03164945e-36] energy per atom = -0.7971841886955934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0