element(s): ['Co', 'Ti'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0498'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.0498, 0, 0], [0, 7.0498, 0], [0, 0, 7.0498]] ========================================= Step Time Energy fmax BFGS: 0 17:13:18 -114.148506 2.133679 BFGS: 1 17:13:19 -114.342157 2.101672 BFGS: 2 17:13:19 -114.653403 2.048043 BFGS: 3 17:13:19 -114.956499 1.992993 BFGS: 4 17:13:20 -115.251229 1.936495 BFGS: 5 17:13:20 -115.537374 1.878525 BFGS: 6 17:13:20 -115.814711 1.819057 BFGS: 7 17:13:21 -116.083015 1.758066 BFGS: 8 17:13:21 -116.342054 1.695524 BFGS: 9 17:13:22 -116.591593 1.631404 BFGS: 10 17:13:22 -116.831395 1.565680 BFGS: 11 17:13:22 -117.061216 1.498324 BFGS: 12 17:13:22 -117.280809 1.429308 BFGS: 13 17:13:23 -117.489923 1.358603 BFGS: 14 17:13:23 -117.688304 1.286179 BFGS: 15 17:13:23 -117.875690 1.212009 BFGS: 16 17:13:23 -118.051818 1.136062 BFGS: 17 17:13:24 -118.216418 1.058307 BFGS: 18 17:13:24 -118.369218 0.978714 BFGS: 19 17:13:24 -118.509939 0.897252 BFGS: 20 17:13:25 -118.638298 0.813889 BFGS: 21 17:13:25 -118.754009 0.728593 BFGS: 22 17:13:26 -118.856778 0.641332 BFGS: 23 17:13:26 -118.946308 0.552071 BFGS: 24 17:13:26 -119.022298 0.460779 BFGS: 25 17:13:27 -119.084439 0.367420 BFGS: 26 17:13:27 -119.132419 0.271960 BFGS: 27 17:13:28 -119.165920 0.174365 BFGS: 28 17:13:28 -119.184619 0.074597 BFGS: 29 17:13:29 -119.188734 0.001441 BFGS: 30 17:13:29 -119.188735 0.000012 BFGS: 31 17:13:29 -119.188735 0.000000 Minimization converged after 31 steps. Maximum force component: 1.4717600202342226e-30 eV/Angstrom Maximum stress component: 1.3695309510757322e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.24536769e-32 0.00000000e+00 5.00000000e-01] [7.57378847e-33 5.00000000e-01 3.48399638e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.633519904148705, 4.458916252644186e-32, 1.5936146232587985e-32], [-9.55857000687838e-33, 6.633519904148705, 7.411713411429127e-18], [2.8408717461981687e-32, 7.411713411429108e-18, 6.633519904148705]]) forces = [[ 1.16063305e-63 4.90586673e-31 4.36077043e-31] [ 2.99802967e-31 1.47176002e-30 -1.90783706e-31] [-1.09019261e-31 3.81567413e-31 -2.18038522e-31] [-1.09019261e-31 2.18038522e-31 2.43617123e-49] [-4.90586673e-31 -1.17195705e-30 5.04214081e-31] [ 8.17644456e-32 5.45096304e-32 -2.18038522e-31] [ 1.63528891e-31 -1.63528891e-31 -1.82712842e-49] [-5.45096304e-32 5.17841489e-31 4.63331858e-31] [-8.17644456e-32 4.08822228e-31 3.81567413e-31] [ 1.36274076e-31 -1.09019261e-31 -3.27057782e-31] [ 3.27057782e-31 9.26663716e-31 -1.09019261e-31] [ 3.27057782e-31 3.54312597e-31 -8.17644456e-32] [ 1.43225188e-63 5.45096304e-31 5.17841489e-31] [-2.45293337e-31 -1.63528891e-31 -8.44899271e-31] [-5.45096304e-32 -4.90586673e-31 -5.72351119e-31] [ 6.15201433e-64 5.45096304e-31 3.27057782e-31] [ 2.04411114e-31 1.90783706e-31 -2.72548152e-32] [ 2.18038522e-31 -2.72548152e-32 2.04411114e-32] [ 8.17644456e-32 -2.45293337e-31 2.04411114e-31] [ 1.77156299e-31 5.45096304e-32 -9.53918532e-32] [ 4.08822228e-32 2.04411114e-31 -1.09019261e-31] [ 1.09019261e-31 4.08822228e-32 3.95194820e-31] [-4.08822228e-32 1.90783706e-31 -6.81370380e-32] [ 4.08822228e-32 2.72548152e-32 3.40685190e-31]] stress = [1.36953095e-10 1.36953095e-10 1.36953095e-10 8.99468326e-26 4.66854056e-35 1.52369254e-50] energy per atom = -4.966197292532798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0