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 14:51:57 -13.419031 1.640271 BFGS: 1 14:51:57 -13.501359 0.902347 BFGS: 2 14:51:57 -13.540515 0.229890 BFGS: 3 14:51:57 -13.541801 0.248979 BFGS: 4 14:51:57 -13.559409 0.491412 BFGS: 5 14:51:57 -13.587596 0.621728 BFGS: 6 14:51:57 -13.619927 0.436894 BFGS: 7 14:51:57 -13.645397 0.523696 BFGS: 8 14:51:57 -13.668122 0.586098 BFGS: 9 14:51:57 -13.690399 0.468948 BFGS: 10 14:51:57 -13.708390 0.325282 BFGS: 11 14:51:57 -13.721381 0.244514 BFGS: 12 14:51:57 -13.729357 0.187833 BFGS: 13 14:51:57 -13.730895 0.094616 BFGS: 14 14:51:57 -13.731152 0.028105 BFGS: 15 14:51:57 -13.731173 0.000670 BFGS: 16 14:51:57 -13.731173 0.000011 BFGS: 17 14:51:57 -13.731173 0.000000 BFGS: 18 14:51:57 -13.731173 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.919518280194407e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.838083202758247, 1.6772950945630649e-34, 3.5728482799126037e-32], [-1.675835733228091e-36, 2.8380832027582477, -1.1378561135614706e-17], [-2.1491234593743936e-32, -1.567740732127975e-17, 2.838083202763331]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 8.31358106e-12 8.31358106e-12 8.91951828e-12 1.49606888e-27 -1.33899287e-33 -2.59657928e-49] energy per atom = -6.865586567619691 =============================================== ==== 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 14:51:58 -11.089493 6.585607 BFGS: 1 14:51:58 -11.895173 6.213546 BFGS: 2 14:51:58 -12.673735 4.954162 BFGS: 3 14:51:58 -13.282119 3.589837 BFGS: 4 14:51:58 -13.618225 1.779998 BFGS: 5 14:51:58 -13.697867 0.797448 BFGS: 6 14:51:58 -13.703828 0.526462 BFGS: 7 14:51:58 -13.712326 0.289712 BFGS: 8 14:51:58 -13.722955 0.323334 BFGS: 9 14:51:58 -13.729641 0.167469 BFGS: 10 14:51:58 -13.731121 0.027430 BFGS: 11 14:51:58 -13.731172 0.003112 BFGS: 12 14:51:58 -13.731173 0.001822 BFGS: 13 14:51:58 -13.731173 0.000415 BFGS: 14 14:51:58 -13.731173 0.000040 BFGS: 15 14:51:58 -13.731173 0.000001 BFGS: 16 14:51:58 -13.731173 0.000000 BFGS: 17 14:51:58 -13.731173 0.000000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4444580764165966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8380832027933454, 4.5050059396787264e-35, 1.2321289535697049e-32], [3.526296749779744e-35, 2.8380832027933462, -1.3713019421998439e-18], [2.1873326638042079e-32, -4.272761027441562e-18, 2.838083202855961]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.36983020e-10 1.36983020e-10 1.44445808e-10 2.32814692e-26 -7.65138786e-34 1.93981711e-50] energy per atom = -6.865586567619693 =============================================== ==== 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 14:51:59 -11.217020 6.433445 BFGS: 1 14:51:59 -12.039819 5.613930 BFGS: 2 14:51:59 -12.696583 4.554187 BFGS: 3 14:51:59 -13.181988 3.182453 BFGS: 4 14:51:59 -13.471350 1.458448 BFGS: 5 14:52:00 -13.549441 0.287572 BFGS: 6 14:52:00 -13.551190 0.326276 BFGS: 7 14:52:00 -13.574810 0.741430 BFGS: 8 14:52:00 -13.611812 0.771487 BFGS: 9 14:52:00 -13.645436 0.371661 BFGS: 10 14:52:00 -13.669717 0.469541 BFGS: 11 14:52:00 -13.690057 0.455317 BFGS: 12 14:52:00 -13.707234 0.358857 BFGS: 13 14:52:00 -13.720670 0.285970 BFGS: 14 14:52:00 -13.729135 0.221266 BFGS: 15 14:52:00 -13.730880 0.106999 BFGS: 16 14:52:00 -13.731141 0.037116 BFGS: 17 14:52:00 -13.731173 0.000921 BFGS: 18 14:52:00 -13.731173 0.000023 BFGS: 19 14:52:00 -13.731173 0.000000 BFGS: 20 14:52:00 -13.731173 0.000000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.242772310804651e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.83808320275582, -1.1740399860545665e-34, 9.576154760432331e-33], [-2.8847854378117127e-34, 2.83808320275582, -3.919288209313045e-17], [-1.2255453404695341e-33, -1.0224218153526842e-16, 2.8380832027560645]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.24277231e-12 -1.24277231e-12 -1.21344799e-12 -6.74961207e-28 -7.65138786e-34 -2.53577616e-49] energy per atom = -6.865586567619689 =============================================== 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.