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 15:59:20 -43.113513 4.371759 BFGS: 1 15:59:20 -43.316000 3.722952 BFGS: 2 15:59:20 -43.487069 3.101068 BFGS: 3 15:59:20 -43.628564 2.504458 BFGS: 4 15:59:20 -43.743060 1.930324 BFGS: 5 15:59:20 -43.834931 1.372965 BFGS: 6 15:59:20 -43.912165 0.820594 BFGS: 7 15:59:20 -43.986158 0.674343 BFGS: 8 15:59:20 -44.064300 0.877770 BFGS: 9 15:59:20 -44.146392 1.045338 BFGS: 10 15:59:20 -44.229423 1.644274 BFGS: 11 15:59:20 -44.310350 2.373755 BFGS: 12 15:59:20 -44.392247 3.217654 BFGS: 13 15:59:20 -44.499135 3.835978 BFGS: 14 15:59:20 -44.810858 4.696399 BFGS: 15 15:59:20 -45.025579 4.689825 BFGS: 16 15:59:20 -45.240543 4.566233 BFGS: 17 15:59:20 -45.452208 4.400659 BFGS: 18 15:59:20 -45.657014 4.215048 BFGS: 19 15:59:20 -45.853216 4.016640 BFGS: 20 15:59:20 -46.039953 3.807136 BFGS: 21 15:59:20 -46.216615 3.586567 BFGS: 22 15:59:20 -46.382630 3.354580 BFGS: 23 15:59:20 -46.537413 3.110757 BFGS: 24 15:59:20 -46.680359 2.854669 BFGS: 25 15:59:20 -46.810841 2.585878 BFGS: 26 15:59:20 -46.928213 2.303941 BFGS: 27 15:59:20 -47.031806 2.008406 BFGS: 28 15:59:20 -47.120929 1.698813 BFGS: 29 15:59:20 -47.194871 1.374693 BFGS: 30 15:59:20 -47.252898 1.035559 BFGS: 31 15:59:20 -47.294255 0.680897 BFGS: 32 15:59:20 -47.318164 0.310124 BFGS: 33 15:59:20 -47.324179 0.011935 BFGS: 34 15:59:20 -47.324187 0.000285 BFGS: 35 15:59:20 -47.324187 0.000209 BFGS: 36 15:59:20 -47.324187 0.000010 BFGS: 37 15:59:20 -47.324187 0.000001 BFGS: 38 15:59:20 -47.324187 0.000000 Minimization converged after 38 steps. Maximum force component: 5.4883582123466104e-09 eV/Angstrom Maximum stress component: 2.6401010594116548e-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 1.56068034e-33] [0.00000000e+00 7.43438732e-01 5.00000000e-01] [5.26655907e-36 2.56561268e-01 5.00000000e-01] [6.88361468e-01 9.48081188e-35 5.00000000e-01] [3.11638532e-01 9.48081188e-35 5.00000000e-01] [6.76368357e-36 6.88361468e-01 9.22569544e-34] [5.31347410e-36 3.11638532e-01 0.00000000e+00]] cellpar = Cell([[9.141289647491133, 6.758521956085831e-36, 4.97282968541494e-32], [-2.0113641597822068e-35, 9.141289647491133, -5.739402773897981e-18], [-6.628963352899122e-32, -1.6954846983927834e-18, 2.5050858760787165]]) forces = [[-5.48835821e-09 -4.06436156e-45 -2.98564773e-41] [ 5.48835821e-09 4.06436156e-45 2.98564773e-41] [ 1.20760718e-44 -5.48835821e-09 3.44589216e-27] [-1.20760718e-44 5.48835821e-09 -3.44589216e-27] [ 5.48835644e-09 4.05971585e-45 2.98564676e-41] [-5.48835644e-09 -4.05971585e-45 -2.98564676e-41] [-1.20760679e-44 5.48835644e-09 -3.44589105e-27] [ 1.20760679e-44 -5.48835644e-09 3.44589105e-27]] stress = [ 2.64010106e-11 2.64010106e-11 -1.58718341e-12 8.69679290e-27 -6.02848790e-32 -3.66829089e-48] energy per atom = -5.915523430779269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0