element(s): ['Al', 'Mn'] AFLOW prototype label: AB_tP2_123_a_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['2.5878', '1.476737'] Parameter values for parameter set 1: ['3.2997', '0.89674819'] Parameter values for parameter set 2: ['2.8774', '1.3995969'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.5878, 0, 0], [0, 2.5878, 0], [0, 0, 3.8215]] ========================================= Step Time Energy fmax BFGS: 0 11:10:54 -13.419032 1.640742 BFGS: 1 11:10:54 -13.501373 0.904437 BFGS: 2 11:10:54 -13.540490 0.228110 BFGS: 3 11:10:54 -13.541788 0.247244 BFGS: 4 11:10:54 -13.559092 0.510791 BFGS: 5 11:10:54 -13.585825 0.815496 BFGS: 6 11:10:54 -13.621850 0.539829 BFGS: 7 11:10:54 -13.644791 0.539785 BFGS: 8 11:10:54 -13.664610 0.662176 BFGS: 9 11:10:54 -13.687143 0.551509 BFGS: 10 11:10:54 -13.706938 0.376849 BFGS: 11 11:10:54 -13.720863 0.267713 BFGS: 12 11:10:54 -13.729204 0.201744 BFGS: 13 11:10:54 -13.730902 0.090867 BFGS: 14 11:10:54 -13.731144 0.033924 BFGS: 15 11:10:54 -13.731173 0.001439 BFGS: 16 11:10:54 -13.731173 0.000022 BFGS: 17 11:10:54 -13.731173 0.000000 BFGS: 18 11:10:54 -13.731173 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.4491891833502643e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.838039312092091, 6.935348842993157e-35, -6.348332042022171e-35], [6.497513590833111e-35, 2.8380393120920915, 6.854198331497125e-17], [2.405196734311877e-33, 1.196503997219227e-16, 2.8380393120606575]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.44918918e-11 4.44918918e-11 4.07493608e-11 -1.57284818e-26 -3.17174025e-45 7.12694243e-61] energy per atom = -6.817640137055372 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[3.2997, 0, 0], [0, 3.2997, 0], [0, 0, 2.959]] ========================================= Step Time Energy fmax BFGS: 0 11:10:55 -11.089493 6.585578 BFGS: 1 11:10:55 -11.895171 6.213735 BFGS: 2 11:10:55 -12.673729 4.954376 BFGS: 3 11:10:55 -13.282106 3.590042 BFGS: 4 11:10:55 -13.618224 1.779785 BFGS: 5 11:10:55 -13.697888 0.796793 BFGS: 6 11:10:55 -13.703833 0.525154 BFGS: 7 11:10:55 -13.712349 0.286851 BFGS: 8 11:10:55 -13.723042 0.323110 BFGS: 9 11:10:55 -13.729627 0.168353 BFGS: 10 11:10:55 -13.731119 0.029571 BFGS: 11 11:10:55 -13.731173 0.002405 BFGS: 12 11:10:55 -13.731173 0.001529 BFGS: 13 11:10:55 -13.731173 0.000386 BFGS: 14 11:10:55 -13.731173 0.000042 BFGS: 15 11:10:55 -13.731173 0.000001 BFGS: 16 11:10:55 -13.731173 0.000000 BFGS: 17 11:10:55 -13.731173 0.000000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.242261718730932e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380393120897986, 4.858040291689319e-34, -9.506758167851395e-33], [2.4610579288137405e-34, 2.8380393120897995, -4.040517763320616e-18], [-1.3551570959139712e-32, -3.4388448493441834e-18, 2.838039312159285]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.15953751e-10 1.15953751e-10 1.24226172e-10 5.85481597e-27 -5.49960512e-34 1.60707791e-50] energy per atom = -6.817640137055385 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.8774, 0, 0], [0, 2.8774, 0], [0, 0, 4.0272]] ========================================= Step Time Energy fmax BFGS: 0 11:10:56 -11.217020 6.433447 BFGS: 1 11:10:56 -12.039819 5.613855 BFGS: 2 11:10:56 -12.696575 4.553916 BFGS: 3 11:10:56 -13.181980 3.183032 BFGS: 4 11:10:56 -13.471338 1.458259 BFGS: 5 11:10:56 -13.549439 0.288813 BFGS: 6 11:10:56 -13.551187 0.325532 BFGS: 7 11:10:56 -13.574811 0.742065 BFGS: 8 11:10:56 -13.611818 0.776691 BFGS: 9 11:10:56 -13.645538 0.376286 BFGS: 10 11:10:56 -13.669606 0.474485 BFGS: 11 11:10:56 -13.689680 0.469950 BFGS: 12 11:10:56 -13.706880 0.374410 BFGS: 13 11:10:56 -13.720442 0.297140 BFGS: 14 11:10:56 -13.729017 0.232941 BFGS: 15 11:10:56 -13.730864 0.111567 BFGS: 16 11:10:56 -13.731136 0.040637 BFGS: 17 11:10:56 -13.731173 0.002019 BFGS: 18 11:10:56 -13.731173 0.000041 BFGS: 19 11:10:56 -13.731173 0.000000 BFGS: 20 11:10:56 -13.731173 0.000000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4825059800409104e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380393120650313, -9.727974845778397e-36, 2.8808497822442735e-32], [9.887760558362149e-35, 2.838039312065031, 6.402202327877501e-17], [-7.15199278701631e-33, 1.0196590923041446e-16, 2.8380393120626173]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.48250598e-12 1.48250598e-12 1.19531052e-12 8.24892662e-29 7.23746103e-46 -1.92581064e-61] energy per atom = -6.817640137055372 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1. Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.