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_1959LowCutoff_Rb__MO_754498969542_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 17:58:36 -1.491177 0.441279 BFGS: 1 17:58:36 -1.495381 0.433378 BFGS: 2 17:58:37 -1.526077 0.376255 BFGS: 3 17:58:37 -1.552010 0.319720 BFGS: 4 17:58:37 -1.573624 0.277248 BFGS: 5 17:58:37 -1.591227 0.227164 BFGS: 6 17:58:37 -1.604919 0.184411 BFGS: 7 17:58:37 -1.614994 0.144072 BFGS: 8 17:58:37 -1.621461 0.103123 BFGS: 9 17:58:37 -1.624605 0.065046 BFGS: 10 17:58:37 -1.625137 0.050862 BFGS: 11 17:58:37 -1.625389 0.044669 BFGS: 12 17:58:37 -1.625799 0.046057 BFGS: 13 17:58:37 -1.627289 0.047602 BFGS: 14 17:58:37 -1.628807 0.039924 BFGS: 15 17:58:37 -1.631895 0.028714 BFGS: 16 17:58:37 -1.632211 0.026570 BFGS: 17 17:58:37 -1.632290 0.026685 BFGS: 18 17:58:37 -1.632324 0.026415 BFGS: 19 17:58:37 -1.632579 0.023206 BFGS: 20 17:58:37 -1.632924 0.017398 BFGS: 21 17:58:37 -1.633403 0.011821 BFGS: 22 17:58:37 -1.633653 0.007201 BFGS: 23 17:58:37 -1.633702 0.001757 BFGS: 24 17:58:37 -1.633705 0.000177 BFGS: 25 17:58:37 -1.633706 0.000014 BFGS: 26 17:58:37 -1.633706 0.000001 BFGS: 27 17:58:37 -1.633706 0.000000 BFGS: 28 17:58:37 -1.633706 0.000000 Minimization converged after 28 steps. Maximum force component: 3.167275225338089e-10 eV/Angstrom Maximum stress component: 2.2323207386218196e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb'] basis = [[6.97504542e-01 1.24520231e-35 9.98229745e-35] [3.02495458e-01 0.00000000e+00 0.00000000e+00] [1.38721941e-36 6.97504542e-01 1.77824189e-33] [0.00000000e+00 3.02495458e-01 5.92747298e-34]] cellpar = Cell([[11.54028152910218, 3.613391647531658e-36, -1.2920024831764702e-31], [8.748955656979715e-36, 11.540281529102177, -3.535566185239235e-17], [7.82354813770415e-33, -1.4424119248566116e-17, 5.198653659407418]]) forces = [[-3.16727523e-10 2.22257738e-33 3.12882590e-34] [ 3.16727523e-10 -2.22257738e-33 -6.25765208e-35] [-1.11128869e-33 -3.16727523e-10 9.70349976e-28] [ 1.11128869e-33 3.16727523e-10 -9.70349968e-28]] stress = [-1.13711560e-12 -1.13711560e-12 2.23232074e-12 -4.64391634e-28 2.39300534e-45 -3.32786792e-61] energy per atom = -0.40842638717554614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0