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: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_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 15:00:05 -0.827561 0.016539 BFGS: 1 15:00:05 -0.827567 0.016165 BFGS: 2 15:00:05 -0.827709 0.016266 BFGS: 3 15:00:05 -0.827715 0.017172 BFGS: 4 15:00:05 -0.828294 0.070711 BFGS: 5 15:00:05 -0.830495 0.104542 BFGS: 6 15:00:05 -0.831388 0.089142 BFGS: 7 15:00:05 -0.834140 0.073229 BFGS: 8 15:00:05 -0.835138 0.060214 BFGS: 9 15:00:05 -0.835314 0.061620 BFGS: 10 15:00:05 -0.836841 0.075458 BFGS: 11 15:00:05 -0.837734 0.063150 BFGS: 12 15:00:05 -0.839038 0.041002 BFGS: 13 15:00:05 -0.839166 0.039349 BFGS: 14 15:00:05 -0.839393 0.040119 BFGS: 15 15:00:05 -0.839556 0.034373 BFGS: 16 15:00:05 -0.839720 0.019839 BFGS: 17 15:00:05 -0.839778 0.010165 BFGS: 18 15:00:05 -0.839795 0.006947 BFGS: 19 15:00:05 -0.839829 0.003427 BFGS: 20 15:00:05 -0.839830 0.009142 BFGS: 21 15:00:05 -0.839845 0.002852 BFGS: 22 15:00:05 -0.839846 0.002236 BFGS: 23 15:00:05 -0.839846 0.001692 BFGS: 24 15:00:05 -0.839846 0.001484 BFGS: 25 15:00:05 -0.839847 0.001051 BFGS: 26 15:00:05 -0.839847 0.000508 BFGS: 27 15:00:05 -0.839847 0.000142 BFGS: 28 15:00:05 -0.839847 0.000031 BFGS: 29 15:00:05 -0.839847 0.000024 BFGS: 30 15:00:05 -0.839847 0.000023 BFGS: 31 15:00:05 -0.839847 0.000021 BFGS: 32 15:00:05 -0.839847 0.000023 BFGS: 33 15:00:05 -0.839847 0.000021 BFGS: 34 15:00:05 -0.839847 0.000011 BFGS: 35 15:00:05 -0.839847 0.000002 BFGS: 36 15:00:05 -0.839847 0.000000 BFGS: 37 15:00:05 -0.839847 0.000000 BFGS: 38 15:00:05 -0.839847 0.000000 Minimization converged after 38 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.836064842358183e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb'] basis = [[0. 0. 0.]] cellpar = Cell([[4.837976343008525, -0.5230210880760675, -0.007931222582593557], [-0.5455723840814347, 4.835481781326443, -0.009787354928936174], [-2.1390576687992984, -2.147737095002069, 3.806742272601965]]) forces = [[0. 0. 0.]] stress = [-7.83606484e-12 3.10980213e-12 -2.65318688e-12 -1.92081726e-12 -5.80636503e-13 -3.76825588e-14] energy per atom = -0.8398473065060897 =============================================== 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_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.