element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599'] model name: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0.07026912 0.25 0.32841001] [0.37815401 0.25 0.78444911]] spacegroup = 11 cell = [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]] ========================================= Step Time Energy fmax BFGS: 0 14:35:01 -20.068284 1.030191 BFGS: 1 14:35:01 -20.106850 0.933028 BFGS: 2 14:35:01 -20.214491 0.568469 BFGS: 3 14:35:01 -20.279806 0.357098 BFGS: 4 14:35:01 -20.299809 0.338886 BFGS: 5 14:35:01 -20.306381 0.314266 BFGS: 6 14:35:01 -20.331240 0.230007 BFGS: 7 14:35:01 -20.334380 0.252769 BFGS: 8 14:35:01 -20.349062 0.270401 BFGS: 9 14:35:01 -20.356773 0.189095 BFGS: 10 14:35:01 -20.360542 0.095212 BFGS: 11 14:35:01 -20.361384 0.073523 BFGS: 12 14:35:01 -20.362015 0.066510 BFGS: 13 14:35:01 -20.362921 0.085753 BFGS: 14 14:35:01 -20.363760 0.096085 BFGS: 15 14:35:01 -20.364281 0.092844 BFGS: 16 14:35:01 -20.364644 0.081912 BFGS: 17 14:35:01 -20.365090 0.063341 BFGS: 18 14:35:01 -20.365668 0.040202 BFGS: 19 14:35:01 -20.366093 0.029015 BFGS: 20 14:35:01 -20.366233 0.015030 BFGS: 21 14:35:01 -20.366257 0.012265 BFGS: 22 14:35:01 -20.366266 0.011370 BFGS: 23 14:35:01 -20.366275 0.008210 BFGS: 24 14:35:01 -20.366280 0.004919 BFGS: 25 14:35:01 -20.366282 0.003418 BFGS: 26 14:35:01 -20.366283 0.003428 BFGS: 27 14:35:01 -20.366285 0.003099 BFGS: 28 14:35:01 -20.366286 0.002534 BFGS: 29 14:35:01 -20.366287 0.001532 BFGS: 30 14:35:01 -20.366287 0.001248 BFGS: 31 14:35:01 -20.366287 0.000896 BFGS: 32 14:35:01 -20.366287 0.000562 BFGS: 33 14:35:01 -20.366287 0.000245 BFGS: 34 14:35:01 -20.366287 0.000056 BFGS: 35 14:35:01 -20.366287 0.000009 BFGS: 36 14:35:01 -20.366287 0.000001 BFGS: 37 14:35:01 -20.366287 0.000000 BFGS: 38 14:35:01 -20.366287 0.000000 Minimization converged after 38 steps. Maximum force component: 4.825348824177389e-09 eV/Angstrom Maximum stress component: 2.464714215804804e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ti', 'Ti'] basis = [[0.07180201 0.25 0.35639598] [0.92819799 0.75 0.64360402] [0.3503253 0.25 0.79934939] [0.6496747 0.75 0.20065061]] cellpar = Cell([[3.147772308545878, -1.3892358457496294e-19, 0.1014097680103222], [-1.7670308995637132e-19, 3.760272443723157, -1.4570122057032607e-17], [1.421621685185489, -1.6948200499806958e-17, 4.777013684990097]]) forces = [[-1.27112925e-09 -1.73111021e-26 4.82534882e-09] [ 1.27112925e-09 1.73111021e-26 -4.82534882e-09] [ 2.83832704e-10 -5.37811242e-28 1.56325957e-10] [-2.83832704e-10 5.37811242e-28 -1.56325957e-10]] stress = [ 1.56395537e-10 2.46471422e-10 8.88449838e-11 2.31605455e-30 -3.01753244e-11 -8.25405457e-30] energy per atom = -5.091571838296083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.