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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 16:30:38 -13.419031 1.6403 BFGS: 1 16:30:38 -13.501359 0.9023 BFGS: 2 16:30:38 -13.540515 0.2299 BFGS: 3 16:30:38 -13.541801 0.2490 BFGS: 4 16:30:38 -13.559409 0.4914 BFGS: 5 16:30:38 -13.587596 0.6217 BFGS: 6 16:30:38 -13.619927 0.4369 BFGS: 7 16:30:38 -13.645397 0.5237 BFGS: 8 16:30:38 -13.668122 0.5861 BFGS: 9 16:30:38 -13.690399 0.4689 BFGS: 10 16:30:38 -13.708390 0.3253 BFGS: 11 16:30:38 -13.721381 0.2445 BFGS: 12 16:30:38 -13.729357 0.1878 BFGS: 13 16:30:38 -13.730895 0.0946 BFGS: 14 16:30:38 -13.731152 0.0281 BFGS: 15 16:30:38 -13.731173 0.0007 BFGS: 16 16:30:38 -13.731173 0.0000 BFGS: 17 16:30:38 -13.731173 0.0000 BFGS: 18 16:30:38 -13.731173 0.0000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.920703297482295e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380832027582477, -6.366096812188824e-36, -1.6464482181349851e-32], [-7.039291709650042e-35, 2.8380832027582477, -1.5949037262759617e-17], [4.5046177245730404e-32, -1.2885959138493392e-17, 2.838083202763332]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 8.31456210e-12 8.31456210e-12 8.92070330e-12 -1.87805108e-27 -1.91284696e-34 4.13325047e-50] energy per atom = -6.865586567619689 =============================================== ==== 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 16:30:39 -11.089493 6.5856 BFGS: 1 16:30:39 -11.895173 6.2135 BFGS: 2 16:30:39 -12.673735 4.9542 BFGS: 3 16:30:39 -13.282119 3.5898 BFGS: 4 16:30:39 -13.618225 1.7800 BFGS: 5 16:30:39 -13.697867 0.7974 BFGS: 6 16:30:39 -13.703828 0.5265 BFGS: 7 16:30:39 -13.712326 0.2897 BFGS: 8 16:30:39 -13.722955 0.3233 BFGS: 9 16:30:39 -13.729641 0.1675 BFGS: 10 16:30:39 -13.731121 0.0274 BFGS: 11 16:30:39 -13.731172 0.0031 BFGS: 12 16:30:39 -13.731173 0.0018 BFGS: 13 16:30:39 -13.731173 0.0004 BFGS: 14 16:30:39 -13.731173 0.0000 BFGS: 15 16:30:39 -13.731173 0.0000 BFGS: 16 16:30:39 -13.731173 0.0000 BFGS: 17 16:30:39 -13.731173 0.0000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4444843022090304e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380832027933467, 1.815990646756802e-34, -1.576356052794089e-33], [-1.3784027977442418e-34, 2.8380832027933467, 7.116388203258224e-18], [-6.38975118253109e-34, 4.567718728104724e-18, 2.838083202855963]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [1.36985458e-10 1.36985458e-10 1.44448430e-10 2.22412158e-26 1.53027757e-33 1.20934622e-49] energy per atom = -6.865586567619695 =============================================== ==== 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 16:30:40 -11.217020 6.4334 BFGS: 1 16:30:40 -12.039819 5.6139 BFGS: 2 16:30:40 -12.696583 4.5542 BFGS: 3 16:30:40 -13.181988 3.1825 BFGS: 4 16:30:40 -13.471350 1.4584 BFGS: 5 16:30:40 -13.549441 0.2876 BFGS: 6 16:30:40 -13.551190 0.3263 BFGS: 7 16:30:40 -13.574810 0.7414 BFGS: 8 16:30:40 -13.611812 0.7715 BFGS: 9 16:30:40 -13.645436 0.3717 BFGS: 10 16:30:40 -13.669717 0.4695 BFGS: 11 16:30:40 -13.690057 0.4553 BFGS: 12 16:30:40 -13.707234 0.3589 BFGS: 13 16:30:40 -13.720670 0.2860 BFGS: 14 16:30:40 -13.729135 0.2213 BFGS: 15 16:30:40 -13.730880 0.1070 BFGS: 16 16:30:40 -13.731141 0.0371 BFGS: 17 16:30:40 -13.731173 0.0009 BFGS: 18 16:30:40 -13.731173 0.0000 BFGS: 19 16:30:40 -13.731173 0.0000 BFGS: 20 16:30:40 -13.731173 0.0000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2433453929356866e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380832027558194, 1.133629616406413e-34, 3.7189896029352727e-32], [1.5251064896404872e-34, 2.83808320275582, 4.254515047905286e-17], [-8.07436013056907e-33, 1.1654054558178247e-16, 2.8380832027560645]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.24334539e-12 -1.24334539e-12 -1.21399193e-12 9.98833302e-28 -8.35107354e-47 -1.23090850e-62] energy per atom = -6.865586567619691 =============================================== 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.