element(s): ['K'] AFLOW prototype label: A_hP3_191_ad Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4143', '1.1679996'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'K'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[5.4143, 0, 0], [-2.70715, 4.6889213437101, 0], [0, 0, 6.3239]] ========================================= Step Time Energy fmax BFGS: 0 15:19:17 -1.244940 1.157076 BFGS: 1 15:19:17 -1.282542 1.117388 BFGS: 2 15:19:17 -1.390152 1.024379 BFGS: 3 15:19:17 -1.487540 0.931926 BFGS: 4 15:19:17 -1.576160 0.843468 BFGS: 5 15:19:17 -1.655983 0.759077 BFGS: 6 15:19:17 -1.727726 0.675945 BFGS: 7 15:19:17 -1.792110 0.619047 BFGS: 8 15:19:17 -1.850832 0.545713 BFGS: 9 15:19:17 -1.903134 0.484137 BFGS: 10 15:19:17 -1.949583 0.422529 BFGS: 11 15:19:17 -1.991043 0.372505 BFGS: 12 15:19:17 -2.027753 0.335459 BFGS: 13 15:19:17 -2.060919 0.360170 BFGS: 14 15:19:17 -2.089969 0.382905 BFGS: 15 15:19:17 -2.116399 0.387815 BFGS: 16 15:19:17 -2.140016 0.407866 BFGS: 17 15:19:17 -2.161202 0.414208 BFGS: 18 15:19:17 -2.180027 0.431868 BFGS: 19 15:19:17 -2.196377 0.447755 BFGS: 20 15:19:17 -2.210604 0.461889 BFGS: 21 15:19:17 -2.223054 0.473651 BFGS: 22 15:19:17 -2.234398 0.484390 BFGS: 23 15:19:17 -2.244634 0.493212 BFGS: 24 15:19:18 -2.253909 0.499995 BFGS: 25 15:19:18 -2.262590 0.504429 BFGS: 26 15:19:18 -2.271136 0.503826 BFGS: 27 15:19:18 -2.279654 0.517587 BFGS: 28 15:19:18 -2.288462 0.513108 BFGS: 29 15:19:18 -2.298089 0.509106 BFGS: 30 15:19:18 -2.308596 0.489840 BFGS: 31 15:19:18 -2.320775 0.475354 BFGS: 32 15:19:18 -2.331436 0.445121 BFGS: 33 15:19:18 -2.341955 0.406147 BFGS: 34 15:19:18 -2.353405 0.357602 BFGS: 35 15:19:18 -2.366476 0.298508 BFGS: 36 15:19:18 -2.382888 0.256811 BFGS: 37 15:19:18 -2.399827 0.176511 BFGS: 38 15:19:18 -2.420716 0.130691 BFGS: 39 15:19:18 -2.437429 0.132519 BFGS: 40 15:19:18 -2.451493 0.121064 BFGS: 41 15:19:18 -2.462505 0.095961 BFGS: 42 15:19:18 -2.470770 0.074780 BFGS: 43 15:19:18 -2.476829 0.046230 BFGS: 44 15:19:18 -2.480127 0.029775 BFGS: 45 15:19:18 -2.480746 0.015707 BFGS: 46 15:19:18 -2.480789 0.007233 BFGS: 47 15:19:18 -2.480801 0.000075 BFGS: 48 15:19:18 -2.480801 0.000000 BFGS: 49 15:19:18 -2.480801 0.000000 Minimization converged after 49 steps. Maximum force component: 1.7652141152543135e-32 eV/Angstrom Maximum stress component: 6.2842941974204765e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[7.6379297543969225, -2.542554661175813e-17, 1.0171355448574527e-36], [-3.8189648771984612, 6.614641199628774, 1.022776917664327e-35], [9.548253296892468e-36, -5.374628915294667e-35, 4.539084074603307]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.76521412e-32 3.39715615e-33 3.16326392e-69] [ 9.80674508e-34 -1.69857807e-33 -2.62639559e-69]] stress = [ 6.28429420e-12 6.28429420e-12 -2.55152070e-12 4.27636443e-35 4.44412827e-35 -1.00574355e-27] energy per atom = -0.8269335974048225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0