element(s): ['Al', 'Mn'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5024'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.5024, 0, 0], [0, 6.5024, 0], [0, 0, 6.5024]] ========================================= Step Time Energy fmax BFGS: 0 17:00:11 -92.337376 7.155723 BFGS: 1 17:00:12 -93.409418 7.136898 BFGS: 2 17:00:12 -94.478052 7.110196 BFGS: 3 17:00:13 -95.542055 7.075057 BFGS: 4 17:00:13 -96.600118 7.030888 BFGS: 5 17:00:13 -97.650838 6.977060 BFGS: 6 17:00:14 -98.692719 6.912904 BFGS: 7 17:00:14 -99.724158 6.837713 BFGS: 8 17:00:15 -100.743444 6.750735 BFGS: 9 17:00:15 -101.748749 6.651174 BFGS: 10 17:00:16 -102.738125 6.538184 BFGS: 11 17:00:16 -103.709488 6.410870 BFGS: 12 17:00:16 -104.662558 6.310461 BFGS: 13 17:00:17 -105.597494 6.152559 BFGS: 14 17:00:17 -106.507460 5.977330 BFGS: 15 17:00:18 -107.389770 5.783640 BFGS: 16 17:00:18 -108.241569 5.570288 BFGS: 17 17:00:19 -109.062730 5.356065 BFGS: 18 17:00:19 -109.847219 5.099955 BFGS: 19 17:00:20 -110.591531 4.820132 BFGS: 20 17:00:20 -111.292123 4.523529 BFGS: 21 17:00:21 -111.946120 4.191825 BFGS: 22 17:00:21 -112.548243 3.831567 BFGS: 23 17:00:22 -113.094523 3.448569 BFGS: 24 17:00:22 -113.580519 3.025823 BFGS: 25 17:00:22 -114.000553 2.568740 BFGS: 26 17:00:23 -114.349315 2.075148 BFGS: 27 17:00:23 -114.622315 1.550577 BFGS: 28 17:00:24 -114.812423 0.977109 BFGS: 29 17:00:24 -114.913255 0.359798 BFGS: 30 17:00:25 -114.928169 0.021310 BFGS: 31 17:00:25 -114.928220 0.000427 BFGS: 32 17:00:26 -114.928220 0.000000 BFGS: 33 17:00:26 -114.928220 0.000000 Minimization converged after 33 steps. Maximum force component: 1.8041219209435142e-29 eV/Angstrom Maximum stress component: 8.078767528781991e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.85492747e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.63161146e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.95597802e-49 0.00000000e+00] [1.85492747e-48 5.00000000e-01 1.95793375e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.901925770242457, 1.1354754277860863e-32, -6.724686496429888e-34], [3.120799114165828e-32, 5.901925770242457, 2.1757691893123813e-18], [2.377851127835484e-34, 2.1757691893123844e-18, 5.901925770242457]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.84979011e-31 5.14077752e-30 -1.39310221e-29] [-1.39431466e-30 -5.83187261e-30 1.80048458e-30] [ 9.94206973e-31 7.37168097e-30 5.43176492e-30] [-1.93991604e-30 -5.67425443e-30 1.80412192e-29] [ 7.95365578e-30 5.04378171e-30 -3.58884468e-30] [-4.40118452e-30 -3.64946706e-30 9.11760541e-30] [-6.01373974e-30 -6.17135792e-30 -6.15923344e-30] [ 3.54034678e-30 4.65579851e-30 -7.90515788e-30]] stress = [-8.07876753e-13 -8.07876753e-13 -8.07876753e-13 -3.97023782e-31 -8.25676186e-34 -1.60643929e-51] energy per atom = -7.18301376956941 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0