element(s): ['B', 'N'] AFLOW prototype label: AB_tP8_131_j_l Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1294', '0.28730256', '0.71602778', '0.71577242'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.71602778 0. 0. ] [0.71577242 0. 0.5 ]] spacegroup = 131 cell = [[9.1294, 0, 0], [0, 9.1294, 0], [0, 0, 2.6229]] ========================================= Step Time Energy fmax BFGS: 0 12:12:52 -43.113513 4.3718 BFGS: 1 12:12:52 -43.316000 3.7230 BFGS: 2 12:12:52 -43.487069 3.1011 BFGS: 3 12:12:52 -43.628564 2.5045 BFGS: 4 12:12:52 -43.743060 1.9303 BFGS: 5 12:12:52 -43.834931 1.3730 BFGS: 6 12:12:52 -43.912165 0.8206 BFGS: 7 12:12:52 -43.986158 0.6743 BFGS: 8 12:12:52 -44.064300 0.8778 BFGS: 9 12:12:52 -44.146392 1.0453 BFGS: 10 12:12:52 -44.229423 1.6443 BFGS: 11 12:12:53 -44.310350 2.3738 BFGS: 12 12:12:53 -44.392247 3.2177 BFGS: 13 12:12:53 -44.499135 3.8360 BFGS: 14 12:12:53 -44.810858 4.6964 BFGS: 15 12:12:53 -45.025579 4.6898 BFGS: 16 12:12:53 -45.240543 4.5662 BFGS: 17 12:12:53 -45.452208 4.4007 BFGS: 18 12:12:53 -45.657014 4.2150 BFGS: 19 12:12:53 -45.853216 4.0166 BFGS: 20 12:12:53 -46.039953 3.8071 BFGS: 21 12:12:53 -46.216615 3.5866 BFGS: 22 12:12:53 -46.382630 3.3546 BFGS: 23 12:12:53 -46.537413 3.1108 BFGS: 24 12:12:53 -46.680359 2.8547 BFGS: 25 12:12:53 -46.810841 2.5859 BFGS: 26 12:12:53 -46.928213 2.3039 BFGS: 27 12:12:53 -47.031806 2.0084 BFGS: 28 12:12:53 -47.120929 1.6988 BFGS: 29 12:12:53 -47.194871 1.3747 BFGS: 30 12:12:53 -47.252898 1.0356 BFGS: 31 12:12:53 -47.294255 0.6809 BFGS: 32 12:12:53 -47.318164 0.3101 BFGS: 33 12:12:53 -47.324179 0.0119 BFGS: 34 12:12:53 -47.324187 0.0003 BFGS: 35 12:12:53 -47.324187 0.0002 BFGS: 36 12:12:53 -47.324187 0.0000 BFGS: 37 12:12:53 -47.324187 0.0000 BFGS: 38 12:12:53 -47.324187 0.0000 Minimization converged after 38 steps. Maximum force component: 5.488306697998267e-09 eV/Angstrom Maximum stress component: 2.6400569332690216e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[7.43438732e-01 0.00000000e+00 0.00000000e+00] [2.56561268e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 7.43438732e-01 5.00000000e-01] [0.00000000e+00 2.56561268e-01 5.00000000e-01] [6.88361468e-01 1.05342354e-35 5.00000000e-01] [3.11638532e-01 1.05342354e-35 5.00000000e-01] [0.00000000e+00 6.88361468e-01 0.00000000e+00] [0.00000000e+00 3.11638532e-01 0.00000000e+00]] cellpar = Cell([[9.141289647491064, 1.0890451925404135e-35, 1.512642464387139e-32], [-1.7650704241272456e-35, 9.141289647491064, 4.156522565869666e-18], [9.607368705067363e-33, 1.4028636971601098e-18, 2.5050858760787147]]) forces = [[-5.48830670e-09 -7.04230312e-45 1.23510269e-30] [ 5.48830670e-09 6.54234018e-45 -4.94041078e-31] [ 1.05972442e-44 -5.48830670e-09 -2.49453186e-27] [-1.10976221e-44 5.48830670e-09 2.49477888e-27] [ 5.48829604e-09 6.33802718e-45 -6.17551347e-31] [-5.48829604e-09 -5.33761714e-45 -9.08168318e-42] [-9.39631653e-45 5.48829604e-09 2.49353893e-27] [ 1.03970724e-44 -5.48829604e-09 -2.49255085e-27]] stress = [ 2.64005693e-11 2.64005693e-11 -1.58915211e-12 -1.56429282e-26 8.61212558e-33 6.15986658e-49] energy per atom = -5.915523430779272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0