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_1959HighCutoff_K__MO_836927321152_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 15:13:32 -1.684510 1.0246 BFGS: 1 15:13:32 -1.714178 0.9942 BFGS: 2 15:13:32 -1.809204 0.8957 BFGS: 3 15:13:32 -1.895153 0.8058 BFGS: 4 15:13:32 -1.972815 0.7233 BFGS: 5 15:13:33 -2.042969 0.6475 BFGS: 6 15:13:33 -2.106305 0.5777 BFGS: 7 15:13:33 -2.163445 0.5134 BFGS: 8 15:13:33 -2.214949 0.4543 BFGS: 9 15:13:33 -2.261388 0.4000 BFGS: 10 15:13:33 -2.303209 0.3788 BFGS: 11 15:13:33 -2.340876 0.4021 BFGS: 12 15:13:33 -2.374797 0.4239 BFGS: 13 15:13:33 -2.405382 0.4443 BFGS: 14 15:13:33 -2.432953 0.4634 BFGS: 15 15:13:33 -2.457805 0.4810 BFGS: 16 15:13:33 -2.480252 0.4969 BFGS: 17 15:13:33 -2.500548 0.5117 BFGS: 18 15:13:33 -2.518965 0.5249 BFGS: 19 15:13:33 -2.535715 0.5364 BFGS: 20 15:13:33 -2.551037 0.5464 BFGS: 21 15:13:33 -2.565120 0.5543 BFGS: 22 15:13:33 -2.578144 0.5599 BFGS: 23 15:13:33 -2.590272 0.5629 BFGS: 24 15:13:33 -2.601679 0.5629 BFGS: 25 15:13:33 -2.612498 0.5597 BFGS: 26 15:13:33 -2.622902 0.5517 BFGS: 27 15:13:33 -2.633083 0.5380 BFGS: 28 15:13:33 -2.643324 0.5169 BFGS: 29 15:13:33 -2.653854 0.4852 BFGS: 30 15:13:33 -2.663970 0.4440 BFGS: 31 15:13:33 -2.674661 0.3935 BFGS: 32 15:13:33 -2.686981 0.3319 BFGS: 33 15:13:33 -2.702168 0.2597 BFGS: 34 15:13:33 -2.721421 0.1778 BFGS: 35 15:13:33 -2.744324 0.1593 BFGS: 36 15:13:33 -2.760604 0.1382 BFGS: 37 15:13:33 -2.773511 0.1148 BFGS: 38 15:13:33 -2.783743 0.0896 BFGS: 39 15:13:33 -2.791345 0.0623 BFGS: 40 15:13:33 -2.796185 0.0333 BFGS: 41 15:13:33 -2.798091 0.0124 BFGS: 42 15:13:33 -2.798135 0.0054 BFGS: 43 15:13:33 -2.798141 0.0012 BFGS: 44 15:13:33 -2.798142 0.0000 BFGS: 45 15:13:33 -2.798142 0.0000 BFGS: 46 15:13:33 -2.798142 0.0000 BFGS: 47 15:13:33 -2.798142 0.0000 Minimization converged after 47 steps. Maximum force component: 3.43182519344088e-32 eV/Angstrom Maximum stress component: 1.8026997842218417e-11 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([[7.4369900961319315, 1.2762664179002783e-16, 2.447512004924836e-36], [-3.7184950480659658, 6.440622350943527, 1.287639729001267e-35], [-7.783873590738001e-36, -5.012748771175889e-35, 4.428575395875845]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.05559934e-32 2.64622666e-32 4.78766310e-68] [ 3.31818991e-32 -3.43182519e-32 -1.42152099e-34]] stress = [ 9.17250900e-12 9.17250900e-12 1.80269978e-11 -3.60120078e-34 -6.23746272e-35 6.89550096e-28] energy per atom = -0.9327138654645574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0