element(s): ['Rb'] 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: ['11.1251', '0.41217607', '0.70689819'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Rb__MO_908110223949_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0.70689819 0. 0. ]] spacegroup = 123 cell = [[11.1251, 0, 0], [0, 11.1251, 0], [0, 0, 4.5855]] ========================================= Step Time Energy fmax BFGS: 0 17:58:37 -1.775003 0.372598 BFGS: 1 17:58:37 -1.778357 0.366233 BFGS: 2 17:58:37 -1.806943 0.308674 BFGS: 3 17:58:37 -1.830414 0.255297 BFGS: 4 17:58:37 -1.848973 0.204770 BFGS: 5 17:58:37 -1.862806 0.157419 BFGS: 6 17:58:37 -1.872121 0.113341 BFGS: 7 17:58:37 -1.877142 0.071918 BFGS: 8 17:58:37 -1.878282 0.043548 BFGS: 9 17:58:37 -1.878362 0.041273 BFGS: 10 17:58:37 -1.879229 0.028796 BFGS: 11 17:58:37 -1.879954 0.022241 BFGS: 12 17:58:37 -1.880572 0.007959 BFGS: 13 17:58:37 -1.880684 0.004625 BFGS: 14 17:58:37 -1.880695 0.004098 BFGS: 15 17:58:37 -1.880695 0.003919 BFGS: 16 17:58:37 -1.880697 0.003651 BFGS: 17 17:58:37 -1.880699 0.003250 BFGS: 18 17:58:37 -1.880706 0.003434 BFGS: 19 17:58:37 -1.880718 0.003806 BFGS: 20 17:58:37 -1.880730 0.002843 BFGS: 21 17:58:37 -1.880735 0.000922 BFGS: 22 17:58:37 -1.880736 0.000160 BFGS: 23 17:58:37 -1.880736 0.000010 BFGS: 24 17:58:37 -1.880736 0.000001 BFGS: 25 17:58:37 -1.880736 0.000000 BFGS: 26 17:58:37 -1.880736 0.000000 Minimization converged after 26 steps. Maximum force component: 1.9602113419879875e-10 eV/Angstrom Maximum stress component: 1.6881754658481472e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb'] basis = [[6.96247519e-01 2.24122168e-35 0.00000000e+00] [3.03752481e-01 0.00000000e+00 5.64472387e-35] [3.31886416e-35 6.96247519e-01 0.00000000e+00] [0.00000000e+00 3.03752481e-01 1.22123720e-33]] cellpar = Cell([[11.066756921238868, -4.028397971449543e-37, -7.934970732875366e-32], [2.984472319803482e-36, 11.066756921238872, -4.759812194330635e-17], [-1.7861356748124368e-32, -1.9764571870481755e-17, 5.046501892980545]]) forces = [[-1.96021134e-10 -4.26275971e-33 1.40549033e-42] [ 1.96021134e-10 4.26275971e-33 -1.40549033e-42] [ 2.13137985e-33 -1.96021134e-10 8.43087088e-28] [-2.13137985e-33 1.96021134e-10 -8.43087331e-28]] stress = [-1.68817547e-12 -1.68817547e-12 1.07945132e-12 -5.12398615e-29 -4.31061955e-37 -8.42186776e-54] energy per atom = -0.4701840795153128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0