element(s): ['K'] AFLOW prototype label: A_tP4_123_l Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6836', '0.43686232', '0.29480938'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_K__MO_836927321152_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K'] representative atom coordinates = [[0.29480938 0. 0. ]] spacegroup = 123 cell = [[9.6836, 0, 0], [0, 9.6836, 0], [0, 0, 4.2304]] ========================================= Step Time Energy fmax BFGS: 0 17:43:36 -1.833069 0.3626 BFGS: 1 17:43:36 -1.837885 0.3557 BFGS: 2 17:43:36 -1.877658 0.2922 BFGS: 3 17:43:36 -1.906242 0.2343 BFGS: 4 17:43:36 -1.924711 0.1816 BFGS: 5 17:43:36 -1.934282 0.1332 BFGS: 6 17:43:36 -1.936850 0.1020 BFGS: 7 17:43:36 -1.937876 0.0934 BFGS: 8 17:43:36 -1.942714 0.1070 BFGS: 9 17:43:36 -1.948450 0.1040 BFGS: 10 17:43:36 -1.955160 0.0840 BFGS: 11 17:43:36 -1.961701 0.0493 BFGS: 12 17:43:36 -1.963654 0.0535 BFGS: 13 17:43:36 -1.964012 0.0463 BFGS: 14 17:43:36 -1.964152 0.0388 BFGS: 15 17:43:36 -1.964276 0.0353 BFGS: 16 17:43:36 -1.964596 0.0342 BFGS: 17 17:43:36 -1.965187 0.0292 BFGS: 18 17:43:36 -1.966038 0.0177 BFGS: 19 17:43:36 -1.966686 0.0120 BFGS: 20 17:43:36 -1.966857 0.0045 BFGS: 21 17:43:36 -1.966871 0.0007 BFGS: 22 17:43:36 -1.966871 0.0000 BFGS: 23 17:43:37 -1.966871 0.0000 BFGS: 24 17:43:37 -1.966871 0.0000 BFGS: 25 17:43:37 -1.966871 0.0000 BFGS: 26 17:43:37 -1.966871 0.0000 Minimization converged after 26 steps. Maximum force component: 2.203703073290822e-09 eV/Angstrom Maximum stress component: 1.766305988816225e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K'] basis = [[3.01745667e-01 0.00000000e+00 7.52316385e-36] [6.98254333e-01 0.00000000e+00 5.80282801e-35] [0.00000000e+00 3.01745667e-01 0.00000000e+00] [0.00000000e+00 6.98254333e-01 2.64467509e-33]] cellpar = Cell([[10.4106244460278, 3.0256721322134666e-35, 6.817866573403253e-32], [-3.0649600836076964e-35, 10.410624446027802, 3.719641573738516e-17], [2.2688694048306868e-33, 1.7532380457512043e-17, 4.660667658048335]]) forces = [[ 2.20370307e-09 2.00501334e-33 -5.61007318e-35] [-2.20370307e-09 2.00501334e-33 1.12201478e-34] [ 1.00250667e-33 2.20370307e-09 7.87367324e-27] [ 5.01253334e-34 -2.20370307e-09 -7.87367325e-27]] stress = [-8.19434199e-13 -8.19434199e-13 -1.76630599e-12 7.25987592e-29 -4.96164380e-37 -6.82186902e-53] energy per atom = -0.49171778989291326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0