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_001 ==== 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 14:59:46 -0.831965 0.239644 BFGS: 1 14:59:46 -0.833712 0.199267 BFGS: 2 14:59:47 -0.837029 0.036486 BFGS: 3 14:59:47 -0.837068 0.021045 BFGS: 4 14:59:47 -0.837088 0.022040 BFGS: 5 14:59:47 -0.837152 0.020379 BFGS: 6 14:59:47 -0.837168 0.015856 BFGS: 7 14:59:47 -0.837177 0.011762 BFGS: 8 14:59:47 -0.837184 0.012010 BFGS: 9 14:59:47 -0.837196 0.010911 BFGS: 10 14:59:47 -0.837205 0.005832 BFGS: 11 14:59:47 -0.837208 0.001881 BFGS: 12 14:59:47 -0.837208 0.000445 BFGS: 13 14:59:47 -0.837208 0.000421 BFGS: 14 14:59:47 -0.837208 0.000398 BFGS: 15 14:59:47 -0.837208 0.000312 BFGS: 16 14:59:48 -0.837208 0.000308 BFGS: 17 14:59:48 -0.837208 0.000289 BFGS: 18 14:59:48 -0.837208 0.000237 BFGS: 19 14:59:48 -0.837208 0.000169 BFGS: 20 14:59:48 -0.837208 0.000124 BFGS: 21 14:59:48 -0.837208 0.000067 BFGS: 22 14:59:48 -0.837208 0.000016 BFGS: 23 14:59:48 -0.837208 0.000003 BFGS: 24 14:59:48 -0.837208 0.000001 BFGS: 25 14:59:48 -0.837208 0.000001 BFGS: 26 14:59:48 -0.837208 0.000001 BFGS: 27 14:59:48 -0.837208 0.000001 BFGS: 28 14:59:48 -0.837208 0.000001 BFGS: 29 14:59:48 -0.837208 0.000001 BFGS: 30 14:59:48 -0.837208 0.000000 BFGS: 31 14:59:48 -0.837208 0.000000 BFGS: 32 14:59:49 -0.837208 0.000000 BFGS: 33 14:59:49 -0.837208 0.000000 BFGS: 34 14:59:49 -0.837208 0.000000 BFGS: 35 14:59:49 -0.837208 0.000000 BFGS: 36 14:59:49 -0.837208 0.000000 BFGS: 37 14:59:49 -0.837208 0.000000 BFGS: 38 14:59:49 -0.837208 0.000000 BFGS: 39 14:59:49 -0.837208 0.000000 BFGS: 40 14:59:49 -0.837208 0.000000 BFGS: 41 14:59:49 -0.837208 0.000000 BFGS: 42 14:59:49 -0.837208 0.000000 BFGS: 43 14:59:49 -0.837208 0.000000 BFGS: 44 14:59:49 -0.837208 0.000000 BFGS: 45 14:59:49 -0.837208 0.000000 BFGS: 46 14:59:49 -0.837208 0.000000 BFGS: 47 14:59:50 -0.837208 0.000000 BFGS: 48 14:59:50 -0.837208 0.000000 BFGS: 49 14:59:50 -0.837208 0.000000 BFGS: 50 14:59:50 -0.837208 0.000000 BFGS: 51 14:59:50 -0.837208 0.000000 BFGS: 52 14:59:50 -0.837208 0.000000 BFGS: 53 14:59:50 -0.837208 0.000000 BFGS: 54 14:59:50 -0.837208 0.000000 BFGS: 55 14:59:50 -0.837208 0.000000 BFGS: 56 14:59:50 -0.837208 0.000000 BFGS: 57 14:59:50 -0.837208 0.000000 BFGS: 58 14:59:50 -0.837208 0.000000 BFGS: 59 14:59:50 -0.837208 0.000000 Minimization converged after 59 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.14541345159217e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb'] basis = [[0. 0. 0.]] cellpar = Cell([[4.93889333776829, 0.009338464232562682, -0.015795727495737287], [-0.009393418068157163, 4.9388885895535255, -0.017185183073605868], [-2.4536037630185077, -2.4619406016937315, 3.508800526090922]]) forces = [[0. 0. 0.]] stress = [ 4.76696253e-11 -4.44123805e-11 4.75137890e-12 9.14541345e-11 -6.91026237e-11 -1.32218347e-12] energy per atom = -0.837207855729402 =============================================== 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.