element(s): ['Rb'] AFLOW prototype label: A_tI2_139_a 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: ['5.793', '0.92463318'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[5.793, 0, 0], [0, 5.793, 0], [0, 0, 5.3564]] ========================================= Step Time Energy fmax BFGS: 0 09:47:32 -1.553418 0.127108 BFGS: 1 09:47:32 -1.553858 0.123688 BFGS: 2 09:47:32 -1.561112 0.051750 BFGS: 3 09:47:32 -1.561775 0.025950 BFGS: 4 09:47:33 -1.561844 0.016170 BFGS: 5 09:47:33 -1.561867 0.015058 BFGS: 6 09:47:33 -1.561877 0.016123 BFGS: 7 09:47:33 -1.561945 0.019932 BFGS: 8 09:47:33 -1.562119 0.019800 BFGS: 9 09:47:33 -1.562527 0.024671 BFGS: 10 09:47:33 -1.562867 0.024953 BFGS: 11 09:47:33 -1.563126 0.018980 BFGS: 12 09:47:33 -1.563353 0.006899 BFGS: 13 09:47:33 -1.563388 0.001375 BFGS: 14 09:47:33 -1.563389 0.000201 BFGS: 15 09:47:33 -1.563389 0.000037 BFGS: 16 09:47:33 -1.563389 0.000005 BFGS: 17 09:47:33 -1.563389 0.000000 BFGS: 18 09:47:33 -1.563389 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.768257274205801e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.791385688399795, 5.1279618946963406e-37, 4.193233721229253e-33], [1.4320712788277609e-36, 5.791385688399794, 1.6812332908358015e-17], [-1.0683936849260791e-32, 1.6786737145465047e-17, 5.791385651797314]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 3.76825727e-11 3.76825727e-11 7.92384792e-12 -2.89043877e-27 5.48988371e-44 -8.51469598e-60] energy per atom = -0.7816944835437246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.