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 15:14:40 -1.244940 1.1571 BFGS: 1 15:14:40 -1.282542 1.1174 BFGS: 2 15:14:40 -1.390152 1.0244 BFGS: 3 15:14:40 -1.487540 0.9319 BFGS: 4 15:14:40 -1.576160 0.8435 BFGS: 5 15:14:40 -1.655983 0.7591 BFGS: 6 15:14:40 -1.727726 0.6759 BFGS: 7 15:14:40 -1.792110 0.6190 BFGS: 8 15:14:40 -1.850832 0.5457 BFGS: 9 15:14:40 -1.903134 0.4841 BFGS: 10 15:14:40 -1.949583 0.4225 BFGS: 11 15:14:40 -1.991043 0.3725 BFGS: 12 15:14:40 -2.027753 0.3355 BFGS: 13 15:14:40 -2.060919 0.3602 BFGS: 14 15:14:40 -2.089969 0.3829 BFGS: 15 15:14:40 -2.116399 0.3878 BFGS: 16 15:14:40 -2.140016 0.4079 BFGS: 17 15:14:40 -2.161202 0.4142 BFGS: 18 15:14:40 -2.180027 0.4319 BFGS: 19 15:14:40 -2.196377 0.4478 BFGS: 20 15:14:40 -2.210604 0.4619 BFGS: 21 15:14:40 -2.223054 0.4737 BFGS: 22 15:14:40 -2.234398 0.4844 BFGS: 23 15:14:40 -2.244634 0.4932 BFGS: 24 15:14:40 -2.253909 0.5000 BFGS: 25 15:14:40 -2.262590 0.5044 BFGS: 26 15:14:40 -2.271136 0.5038 BFGS: 27 15:14:40 -2.279654 0.5176 BFGS: 28 15:14:40 -2.288462 0.5131 BFGS: 29 15:14:40 -2.298089 0.5091 BFGS: 30 15:14:40 -2.308596 0.4898 BFGS: 31 15:14:40 -2.320775 0.4754 BFGS: 32 15:14:40 -2.331436 0.4451 BFGS: 33 15:14:40 -2.341955 0.4061 BFGS: 34 15:14:40 -2.353405 0.3576 BFGS: 35 15:14:40 -2.366476 0.2985 BFGS: 36 15:14:40 -2.382888 0.2568 BFGS: 37 15:14:40 -2.399827 0.1765 BFGS: 38 15:14:40 -2.420716 0.1307 BFGS: 39 15:14:40 -2.437429 0.1325 BFGS: 40 15:14:40 -2.451493 0.1211 BFGS: 41 15:14:40 -2.462505 0.0960 BFGS: 42 15:14:40 -2.470770 0.0748 BFGS: 43 15:14:40 -2.476829 0.0462 BFGS: 44 15:14:40 -2.480127 0.0298 BFGS: 45 15:14:40 -2.480746 0.0157 BFGS: 46 15:14:40 -2.480789 0.0072 BFGS: 47 15:14:40 -2.480801 0.0001 BFGS: 48 15:14:40 -2.480801 0.0000 BFGS: 49 15:14:40 -2.480801 0.0000 Minimization converged after 49 steps. Maximum force component: 2.7458886237289325e-32 eV/Angstrom Maximum stress component: 6.284299038698806e-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([[7.637929754396923, -1.6868283972064541e-16, -3.3104384955339633e-35], [-3.8189648771984617, 6.614641199628775, -1.2396307409156317e-35], [3.7655146796528487e-34, 5.08699812067842e-34, 4.539084074603307]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.84539607e-33 -1.73264710e-49 1.45699299e-34] [ 2.74588862e-32 -6.79431230e-33 -1.45699299e-34]] stress = [ 6.28429904e-12 6.28429904e-12 -2.55151865e-12 8.55272885e-36 1.48137609e-35 6.46348848e-28] energy per atom = -0.8269335974048228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0