element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 22:19:59 0.194202 3.357252 BFGS: 1 22:20:00 0.058134 2.987309 BFGS: 2 22:20:00 -0.072559 1.822226 BFGS: 3 22:20:00 -0.155827 1.533523 BFGS: 4 22:20:00 -0.219292 1.286554 BFGS: 5 22:20:00 -0.276533 1.077119 BFGS: 6 22:20:00 -0.327404 0.900524 BFGS: 7 22:20:00 -0.371284 0.752062 BFGS: 8 22:20:00 -0.408295 0.627494 BFGS: 9 22:20:00 -0.439090 0.523127 BFGS: 10 22:20:00 -0.464538 0.435789 BFGS: 11 22:20:01 -0.485509 0.362775 BFGS: 12 22:20:01 -0.502786 0.301794 BFGS: 13 22:20:01 -0.517031 0.250904 BFGS: 14 22:20:01 -0.528792 0.208470 BFGS: 15 22:20:01 -0.538515 0.173112 BFGS: 16 22:20:01 -0.546562 0.143671 BFGS: 17 22:20:01 -0.553230 0.119174 BFGS: 18 22:20:01 -0.558758 0.098803 BFGS: 19 22:20:01 -0.563345 0.081874 BFGS: 20 22:20:01 -0.575340 0.685795 BFGS: 21 22:20:02 -0.584993 0.012503 BFGS: 22 22:20:02 -0.584996 0.012485 BFGS: 23 22:20:02 -0.585095 0.059371 BFGS: 24 22:20:02 -0.585167 0.082855 BFGS: 25 22:20:02 -0.585388 0.111877 BFGS: 26 22:20:02 -0.585658 0.111438 BFGS: 27 22:20:02 -0.585896 0.096972 BFGS: 28 22:20:02 -0.586094 0.079480 BFGS: 29 22:20:02 -0.586249 0.062947 BFGS: 30 22:20:03 -0.586365 0.048759 BFGS: 31 22:20:03 -0.586452 0.037191 BFGS: 32 22:20:03 -0.586515 0.028051 BFGS: 33 22:20:03 -0.586562 0.020977 BFGS: 34 22:20:03 -0.586595 0.015583 BFGS: 35 22:20:03 -0.586619 0.011504 BFGS: 36 22:20:03 -0.586677 0.000149 BFGS: 37 22:20:03 -0.586677 0.000053 BFGS: 38 22:20:04 -0.586677 0.000000 Minimization converged after 38 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.8702824782558357e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 0.00000000e+00 7.51765918e-01] [7.50000000e-01 1.06969986e-34 2.48234082e-01]] cellpar = Cell([[9.92812626000404, 1.440151949363673e-34, 0.0], [-8.491129712075134e-35, 5.463681389736162, 0.0], [0.0, 0.0, 1.284352211080319]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.71753333e-31 -3.78896880e-99 -1.87028248e-11 0.00000000e+00 0.00000000e+00 -4.22332973e-66] energy per atom = -0.2933383140299904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_oC2_65_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.