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 14:52:10 -13.419032 1.640742 BFGS: 1 14:52:10 -13.501373 0.904437 BFGS: 2 14:52:10 -13.540490 0.228110 BFGS: 3 14:52:10 -13.541788 0.247244 BFGS: 4 14:52:10 -13.559092 0.510791 BFGS: 5 14:52:10 -13.585825 0.815496 BFGS: 6 14:52:10 -13.621850 0.539829 BFGS: 7 14:52:10 -13.644791 0.539785 BFGS: 8 14:52:10 -13.664610 0.662176 BFGS: 9 14:52:10 -13.687143 0.551509 BFGS: 10 14:52:10 -13.706938 0.376849 BFGS: 11 14:52:10 -13.720863 0.267713 BFGS: 12 14:52:10 -13.729204 0.201744 BFGS: 13 14:52:10 -13.730902 0.090867 BFGS: 14 14:52:10 -13.731144 0.033924 BFGS: 15 14:52:10 -13.731173 0.001439 BFGS: 16 14:52:10 -13.731173 0.000022 BFGS: 17 14:52:10 -13.731173 0.000000 BFGS: 18 14:52:10 -13.731173 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.4491872406088425e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380393120920915, 2.6894858395416777e-34, 4.073799335645092e-33], [2.765009804253731e-34, 2.838039312092092, 9.356481767792368e-17], [-1.5176482007812803e-32, 1.469611866076894e-16, 2.8380393120606566]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.44918724e-11 4.44918724e-11 4.07495745e-11 -6.55802046e-27 -1.91290613e-34 -7.45217321e-51] 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 14:52:10 -11.089493 6.585578 BFGS: 1 14:52:10 -11.895171 6.213735 BFGS: 2 14:52:10 -12.673729 4.954376 BFGS: 3 14:52:10 -13.282106 3.590042 BFGS: 4 14:52:10 -13.618224 1.779785 BFGS: 5 14:52:10 -13.697888 0.796793 BFGS: 6 14:52:10 -13.703833 0.525154 BFGS: 7 14:52:10 -13.712349 0.286851 BFGS: 8 14:52:10 -13.723042 0.323110 BFGS: 9 14:52:10 -13.729627 0.168353 BFGS: 10 14:52:10 -13.731119 0.029571 BFGS: 11 14:52:10 -13.731173 0.002405 BFGS: 12 14:52:10 -13.731173 0.001529 BFGS: 13 14:52:10 -13.731173 0.000386 BFGS: 14 14:52:10 -13.731173 0.000042 BFGS: 15 14:52:10 -13.731173 0.000001 BFGS: 16 14:52:10 -13.731173 0.000000 BFGS: 17 14:52:10 -13.731173 0.000000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2422605530860782e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380393120897995, 3.413860315310813e-34, -1.7485202091166413e-32], [-1.7858231088579596e-34, 2.8380393120897995, 2.23405740006596e-17], [2.1683991022478187e-33, 1.989420248439745e-17, 2.838039312159284]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.15953828e-10 1.15953828e-10 1.24226055e-10 4.94552570e-26 -3.82581226e-34 -7.87770178e-50] energy per atom = -6.817640137055386 =============================================== ==== 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 14:52:11 -11.217020 6.433447 BFGS: 1 14:52:11 -12.039819 5.613855 BFGS: 2 14:52:11 -12.696575 4.553916 BFGS: 3 14:52:11 -13.181980 3.183032 BFGS: 4 14:52:11 -13.471338 1.458259 BFGS: 5 14:52:11 -13.549439 0.288813 BFGS: 6 14:52:11 -13.551187 0.325532 BFGS: 7 14:52:11 -13.574811 0.742065 BFGS: 8 14:52:11 -13.611818 0.776691 BFGS: 9 14:52:11 -13.645538 0.376286 BFGS: 10 14:52:11 -13.669606 0.474485 BFGS: 11 14:52:11 -13.689680 0.469950 BFGS: 12 14:52:11 -13.706880 0.374410 BFGS: 13 14:52:11 -13.720442 0.297140 BFGS: 14 14:52:11 -13.729017 0.232941 BFGS: 15 14:52:11 -13.730864 0.111567 BFGS: 16 14:52:11 -13.731136 0.040637 BFGS: 17 14:52:11 -13.731173 0.002019 BFGS: 18 14:52:11 -13.731173 0.000041 BFGS: 19 14:52:11 -13.731173 0.000000 BFGS: 20 14:52:11 -13.731173 0.000000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4836181995056922e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.838039312065032, -2.3223997565263144e-34, -2.2069305447013962e-32], [1.235228582261459e-34, 2.8380393120650313, 1.9419001560811648e-17], [1.0689547845198257e-32, 6.526401392369712e-17, 2.838039312062617]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [1.48361820e-12 1.48361820e-12 1.19629160e-12 1.98759561e-28 3.82581226e-34 5.18845127e-50] energy per atom = -6.817640137055369 =============================================== 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.