element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 19:36:31 -65.842838 0.0831 BFGS: 1 19:36:31 -65.843030 0.0828 BFGS: 2 19:36:31 -65.845566 0.0764 BFGS: 3 19:36:31 -65.845779 0.0752 BFGS: 4 19:36:31 -65.848342 0.0596 BFGS: 5 19:36:31 -65.850471 0.0420 BFGS: 6 19:36:31 -65.852182 0.0458 BFGS: 7 19:36:31 -65.852800 0.0478 BFGS: 8 19:36:31 -65.853028 0.0456 BFGS: 9 19:36:31 -65.853303 0.0429 BFGS: 10 19:36:31 -65.853869 0.0393 BFGS: 11 19:36:31 -65.854684 0.0370 BFGS: 12 19:36:31 -65.855426 0.0381 BFGS: 13 19:36:31 -65.855831 0.0409 BFGS: 14 19:36:31 -65.856116 0.0425 BFGS: 15 19:36:31 -65.856580 0.0426 BFGS: 16 19:36:31 -65.857456 0.0384 BFGS: 17 19:36:31 -65.858737 0.0269 BFGS: 18 19:36:31 -65.859765 0.0157 BFGS: 19 19:36:31 -65.860082 0.0080 BFGS: 20 19:36:31 -65.860117 0.0057 BFGS: 21 19:36:31 -65.860126 0.0045 BFGS: 22 19:36:31 -65.860142 0.0048 BFGS: 23 19:36:31 -65.860163 0.0038 BFGS: 24 19:36:31 -65.860178 0.0016 BFGS: 25 19:36:31 -65.860181 0.0004 BFGS: 26 19:36:31 -65.860182 0.0001 BFGS: 27 19:36:31 -65.860182 0.0000 BFGS: 28 19:36:31 -65.860182 0.0000 BFGS: 29 19:36:31 -65.860182 0.0000 Minimization converged after 29 steps. Maximum force component: 8.151138215783945e-09 eV/Angstrom Maximum stress component: 4.943019104621967e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 0.00000000e+00 2.49795157e-01] [5.00000000e-01 5.00000000e-01 7.49795157e-01] [0.00000000e+00 5.00000000e-01 4.99795157e-01] [5.00000000e-01 5.87500484e-32 9.99795157e-01] [5.00000000e-01 1.17500097e-32 5.00204843e-01] [0.00000000e+00 5.00000000e-01 2.04843212e-04] [5.00000000e-01 5.00000000e-01 2.50204843e-01] [0.00000000e+00 5.87500484e-33 7.50204843e-01] [5.35684971e-33 2.93750242e-33 4.18034233e-01] [5.00000000e-01 5.00000000e-01 9.18034233e-01] [0.00000000e+00 5.00000000e-01 6.68034233e-01] [5.00000000e-01 2.27656437e-32 1.68034233e-01] [5.00000000e-01 2.93750242e-32 3.31965767e-01] [0.00000000e+00 5.00000000e-01 8.31965767e-01] [5.00000000e-01 5.00000000e-01 8.19657672e-02] [0.00000000e+00 8.81250726e-33 5.81965767e-01] [0.00000000e+00 4.40625363e-33 8.19923480e-02] [5.00000000e-01 5.00000000e-01 5.81992348e-01] [0.00000000e+00 5.00000000e-01 3.31992348e-01] [5.00000000e-01 2.93750242e-32 8.31992348e-01] [5.00000000e-01 0.00000000e+00 6.68007652e-01] [7.73831458e-33 5.00000000e-01 1.68007652e-01] [5.00000000e-01 5.00000000e-01 4.18007652e-01] [4.02636551e-33 0.00000000e+00 9.18007652e-01]] cellpar = Cell([[4.196065190274642, 3.1078855330301655e-37, -3.2922294111212325e-39], [-1.5282087989719335e-37, 4.196065190274642, -2.244086979115758e-17], [3.574999849648998e-38, -1.3752774390745296e-16, 24.881032464114302]]) forces = [[ 1.17118604e-47 -4.50548113e-26 8.15113822e-09] [ 1.17118604e-47 -4.50546044e-26 8.15113822e-09] [ 1.29301242e-32 -4.50547596e-26 8.15113822e-09] [ 1.17118604e-47 -4.50547079e-26 8.15113822e-09] [-5.17204966e-32 4.50546561e-26 -8.15113822e-09] [-2.58602483e-32 4.50546044e-26 -8.15113822e-09] [-1.17118604e-47 4.50546561e-26 -8.15113822e-09] [-2.58602483e-32 4.50546820e-26 -8.15113822e-09] [ 2.58602483e-32 2.01567090e-26 -3.64670849e-09] [-5.23972721e-48 2.01570193e-26 -3.64670849e-09] [-5.17204966e-32 2.01568641e-26 -3.64670849e-09] [ 5.17204966e-32 2.01570452e-26 -3.64670849e-09] [-7.75807449e-32 -2.01567866e-26 3.64670849e-09] [-6.46506208e-32 -2.01568383e-26 3.64670849e-09] [-1.03440993e-31 -2.01568383e-26 3.64670849e-09] [-5.17204966e-32 -2.01570710e-26 3.64670849e-09] [ 2.58602483e-32 2.69642250e-26 -4.87823001e-09] [-1.55161490e-31 2.69637595e-26 -4.87823001e-09] [ 1.03440993e-31 2.69639923e-26 -4.87823001e-09] [ 7.75807449e-32 2.69640181e-26 -4.87823001e-09] [-5.17204966e-32 -2.69640957e-26 4.87823001e-09] [-5.17204966e-32 -2.69639406e-26 4.87823001e-09] [ 2.58602483e-32 -2.69639406e-26 4.87823001e-09] [ 6.46506208e-32 -2.69639406e-26 4.87823001e-09]] stress = [8.74005872e-12 8.74005872e-12 4.94301910e-11 2.89936641e-26 2.48463583e-48 1.33444830e-63] energy per atom = -2.7441742417567165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0