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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 14:52:05 -20.962172 7.964172 BFGS: 1 14:52:05 -21.826335 4.588270 BFGS: 2 14:52:05 -22.038746 1.263229 BFGS: 3 14:52:05 -22.051545 0.407209 BFGS: 4 14:52:05 -22.052998 0.154779 BFGS: 5 14:52:05 -22.053313 0.005949 BFGS: 6 14:52:05 -22.053314 0.000412 BFGS: 7 14:52:05 -22.053314 0.000000 BFGS: 8 14:52:05 -22.053314 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1044652001166215e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.4988188328703465, -9.359905128488916e-35, 1.340018996235501e-32], [-6.686428992745783e-35, 2.4988188328703465, 1.2359326376811973e-17], [1.2015909126226365e-32, 1.8385397349440335e-17, 3.617763533238375]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.90621951e-12 -5.90621951e-12 -1.10446520e-10 -5.84991918e-26 -1.49981674e-32 -7.97790574e-48] energy per atom = -11.026656791646346 =============================================== ==== 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 14:52:06 -16.016686 10.924254 BFGS: 1 14:52:06 -17.536705 10.791747 BFGS: 2 14:52:06 -18.953807 9.837333 BFGS: 3 14:52:06 -20.111755 7.499900 BFGS: 4 14:52:06 -20.799475 3.224122 BFGS: 5 14:52:06 -20.865662 1.786823 BFGS: 6 14:52:06 -20.891496 0.359923 BFGS: 7 14:52:06 -20.892401 0.143029 BFGS: 8 14:52:06 -20.892960 0.090830 BFGS: 9 14:52:06 -20.893066 0.036691 BFGS: 10 14:52:06 -20.893078 0.004423 BFGS: 11 14:52:06 -20.893078 0.000127 BFGS: 12 14:52:06 -20.893078 0.000002 BFGS: 13 14:52:06 -20.893078 0.000000 BFGS: 14 14:52:06 -20.893078 0.000000 Minimization converged after 14 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.160624325516344e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.985705929692896, 1.0104251704337046e-34, -1.9955117719489556e-32], [1.1331880497634943e-34, 2.985705929692896, -1.1826792480542401e-17], [-8.320039141839793e-33, -1.0569438750667439e-17, 2.607779341117806]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 3.16062433e-11 3.16062433e-11 2.33169025e-11 8.26933707e-27 -4.74923701e-33 7.80918399e-49] energy per atom = -10.446539145782367 =============================================== ==== 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 14:52:07 -15.512006 11.203993 BFGS: 1 14:52:07 -17.172113 11.558100 BFGS: 2 14:52:07 -18.816440 11.293185 BFGS: 3 14:52:07 -20.320084 9.961967 BFGS: 4 14:52:07 -21.475386 6.926741 BFGS: 5 14:52:07 -22.035273 1.474410 BFGS: 6 14:52:07 -22.050228 0.677699 BFGS: 7 14:52:07 -22.053119 0.112449 BFGS: 8 14:52:07 -22.053284 0.036112 BFGS: 9 14:52:07 -22.053314 0.000386 BFGS: 10 14:52:07 -22.053314 0.000008 BFGS: 11 14:52:07 -22.053314 0.000000 BFGS: 12 14:52:07 -22.053314 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.391378707210303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.4988188329135137, -2.9720305227826616e-36, 1.9993744862177544e-35], [-6.789897861309006e-35, 2.498818832913515, 4.937493184866693e-18], [9.932903609320196e-33, 6.7701432007928235e-18, 3.6177635332586817]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [3.39137871e-10 3.39137871e-10 1.62619956e-10 9.16054872e-26 4.74682107e-45 6.91268655e-61] energy per atom = -11.026656791646351 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1