element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 17:46:10 -18.578516 3.9836 BFGS: 1 17:46:10 -15.693851 39.7906 BFGS: 2 17:46:10 -18.652180 1.6635 BFGS: 3 17:46:10 -18.682659 0.7785 BFGS: 4 17:46:10 -18.765092 1.4235 BFGS: 5 17:46:10 -18.826312 2.7720 BFGS: 6 17:46:10 -18.883540 3.5208 BFGS: 7 17:46:10 -18.940518 3.8557 BFGS: 8 17:46:10 -18.997100 3.8960 BFGS: 9 17:46:10 -19.051951 3.7329 BFGS: 10 17:46:10 -19.103523 3.4467 BFGS: 11 17:46:10 -19.150649 3.1061 BFGS: 12 17:46:10 -19.192815 2.7614 BFGS: 13 17:46:10 -19.230089 2.4430 BFGS: 14 17:46:10 -19.262884 2.1639 BFGS: 15 17:46:10 -19.291732 1.9259 BFGS: 16 17:46:10 -19.317161 1.7247 BFGS: 17 17:46:10 -19.339633 1.5542 BFGS: 18 17:46:10 -19.359540 1.4080 BFGS: 19 17:46:10 -19.377209 1.2810 BFGS: 20 17:46:10 -19.392943 1.1703 BFGS: 21 17:46:10 -19.407021 1.0782 BFGS: 22 17:46:10 -19.419709 1.0047 BFGS: 23 17:46:10 -19.431241 0.9469 BFGS: 24 17:46:10 -19.441807 0.9002 BFGS: 25 17:46:10 -19.451542 0.8599 BFGS: 26 17:46:10 -19.460535 0.8218 BFGS: 27 17:46:10 -19.468836 0.7822 BFGS: 28 17:46:10 -19.476462 0.7383 BFGS: 29 17:46:10 -19.484853 0.6347 BFGS: 30 17:46:10 -19.511904 0.2689 BFGS: 31 17:46:10 -19.514015 0.6353 BFGS: 32 17:46:10 -19.514466 0.4216 BFGS: 33 17:46:10 -19.514804 0.0117 BFGS: 34 17:46:10 -19.514816 0.0073 BFGS: 35 17:46:10 -19.515186 0.2766 BFGS: 36 17:46:10 -19.515464 0.4231 BFGS: 37 17:46:10 -19.515856 0.4427 BFGS: 38 17:46:11 -19.516366 0.3496 BFGS: 39 17:46:11 -19.516810 0.2510 BFGS: 40 17:46:11 -19.517135 0.2299 BFGS: 41 17:46:11 -19.517457 0.1605 BFGS: 42 17:46:11 -19.517735 0.2048 BFGS: 43 17:46:11 -19.518736 0.0192 BFGS: 44 17:46:11 -19.519656 0.4673 BFGS: 45 17:46:11 -19.519841 0.3167 BFGS: 46 17:46:11 -19.520000 0.0025 BFGS: 47 17:46:11 -19.520000 0.0000 BFGS: 48 17:46:11 -19.520000 0.0000 Minimization converged after 48 steps. Maximum force component: 4.303044587317117e-10 eV/Angstrom Maximum stress component: 2.730577441595718e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[6.16736939e-02 6.16736939e-02 0.00000000e+00] [9.38326306e-01 9.38326306e-01 2.99901158e-33] [4.38326306e-01 5.61673694e-01 5.00000000e-01] [5.61673694e-01 4.38326306e-01 5.00000000e-01]] cellpar = Cell([[6.30590936448051, 2.044630410036507e-35, 2.2381276736369315e-31], [-4.906918828750796e-35, 6.30590936448051, 3.6580788296014685e-17], [-7.94556501712062e-32, 5.2693736675583776e-17, 6.165007027208836]]) forces = [[-4.30304459e-10 -4.30304459e-10 -2.49621036e-27] [ 4.30304459e-10 4.30304459e-10 2.49621036e-27] [ 4.30304459e-10 -4.30304459e-10 -2.49621036e-27] [-4.30304459e-10 4.30304459e-10 2.49621036e-27]] stress = [ 2.73057744e-12 2.73057744e-12 7.27787824e-45 -1.38573231e-28 3.51921425e-44 2.07521501e-60] energy per atom = -4.88000000000002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0