element(s): ['Rb'] AFLOW prototype label: A_aP1_2_a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9755', '1.0048236', '1.004904', '119.5488', '119.4172', '90.2172'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0 0 0]] spacegroup = 2 cell = [[4.9755, 0, 0], [-0.018952334856333, 4.999464077179, 0], [-2.4557772181876, -2.4751013479451, 3.5835780418503]] ========================================= Step Time Energy fmax BFGS: 0 16:36:54 -0.831965 0.2396 BFGS: 1 16:36:55 -0.833712 0.1993 BFGS: 2 16:36:55 -0.837029 0.0365 BFGS: 3 16:36:55 -0.837068 0.0210 BFGS: 4 16:36:55 -0.837088 0.0220 BFGS: 5 16:36:55 -0.837152 0.0204 BFGS: 6 16:36:55 -0.837168 0.0159 BFGS: 7 16:36:55 -0.837177 0.0118 BFGS: 8 16:36:55 -0.837184 0.0120 BFGS: 9 16:36:55 -0.837196 0.0109 BFGS: 10 16:36:55 -0.837205 0.0058 BFGS: 11 16:36:55 -0.837208 0.0019 BFGS: 12 16:36:55 -0.837208 0.0004 BFGS: 13 16:36:55 -0.837208 0.0004 BFGS: 14 16:36:56 -0.837208 0.0004 BFGS: 15 16:36:56 -0.837208 0.0003 BFGS: 16 16:36:56 -0.837208 0.0003 BFGS: 17 16:36:56 -0.837208 0.0003 BFGS: 18 16:36:56 -0.837208 0.0002 BFGS: 19 16:36:56 -0.837208 0.0002 BFGS: 20 16:36:56 -0.837208 0.0001 BFGS: 21 16:36:56 -0.837208 0.0001 BFGS: 22 16:36:56 -0.837208 0.0000 BFGS: 23 16:36:56 -0.837208 0.0000 BFGS: 24 16:36:56 -0.837208 0.0000 BFGS: 25 16:36:56 -0.837208 0.0000 BFGS: 26 16:36:57 -0.837208 0.0000 BFGS: 27 16:36:57 -0.837208 0.0000 BFGS: 28 16:36:57 -0.837208 0.0000 BFGS: 29 16:36:57 -0.837208 0.0000 BFGS: 30 16:36:57 -0.837208 0.0000 BFGS: 31 16:36:57 -0.837208 0.0000 BFGS: 32 16:36:57 -0.837208 0.0000 BFGS: 33 16:36:57 -0.837208 0.0000 BFGS: 34 16:36:58 -0.837208 0.0000 BFGS: 35 16:36:58 -0.837208 0.0000 BFGS: 36 16:36:58 -0.837208 0.0000 BFGS: 37 16:36:58 -0.837208 0.0000 BFGS: 38 16:36:58 -0.837208 0.0000 BFGS: 39 16:36:58 -0.837208 0.0000 BFGS: 40 16:36:58 -0.837208 0.0000 BFGS: 41 16:36:58 -0.837208 0.0000 BFGS: 42 16:36:58 -0.837208 0.0000 BFGS: 43 16:36:58 -0.837208 0.0000 BFGS: 44 16:36:59 -0.837208 0.0000 BFGS: 45 16:36:59 -0.837208 0.0000 BFGS: 46 16:36:59 -0.837208 0.0000 BFGS: 47 16:36:59 -0.837208 0.0000 BFGS: 48 16:36:59 -0.837208 0.0000 BFGS: 49 16:36:59 -0.837208 0.0000 BFGS: 50 16:36:59 -0.837208 0.0000 BFGS: 51 16:36:59 -0.837208 0.0000 BFGS: 52 16:36:59 -0.837208 0.0000 BFGS: 53 16:36:59 -0.837208 0.0000 BFGS: 54 16:36:59 -0.837208 0.0000 BFGS: 55 16:36:59 -0.837208 0.0000 BFGS: 56 16:36:59 -0.837208 0.0000 BFGS: 57 16:36:59 -0.837208 0.0000 BFGS: 58 16:37:00 -0.837208 0.0000 BFGS: 59 16:37:00 -0.837208 0.0000 Minimization converged after 59 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.14541734505467e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb'] basis = [[0. 0. 0.]] cellpar = Cell([[4.938893337768295, 0.009338464232543768, -0.015795727495732707], [-0.009393418068139148, 4.938888589553529, -0.0171851830735962], [-2.4536037630185246, -2.4619406016937284, 3.508800526090914]]) forces = [[0. 0. 0.]] stress = [ 4.76697245e-11 -4.44122991e-11 4.75144029e-12 9.14541735e-11 -6.91026630e-11 -1.32216958e-12] energy per atom = -0.8372078557294022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP1_2_a, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.