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_MaiselKoZhang_2017_VNiTi__SM_971529344487_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 16:12:15 -20.068284 1.0302 BFGS: 1 16:12:15 -20.106850 0.9330 BFGS: 2 16:12:15 -20.214491 0.5685 BFGS: 3 16:12:15 -20.279806 0.3571 BFGS: 4 16:12:15 -20.299809 0.3389 BFGS: 5 16:12:15 -20.306381 0.3143 BFGS: 6 16:12:15 -20.331240 0.2300 BFGS: 7 16:12:15 -20.334380 0.2528 BFGS: 8 16:12:15 -20.349062 0.2704 BFGS: 9 16:12:15 -20.356773 0.1891 BFGS: 10 16:12:15 -20.360542 0.0952 BFGS: 11 16:12:15 -20.361384 0.0735 BFGS: 12 16:12:15 -20.362015 0.0665 BFGS: 13 16:12:15 -20.362921 0.0858 BFGS: 14 16:12:15 -20.363760 0.0961 BFGS: 15 16:12:15 -20.364281 0.0928 BFGS: 16 16:12:15 -20.364644 0.0819 BFGS: 17 16:12:15 -20.365090 0.0633 BFGS: 18 16:12:15 -20.365668 0.0402 BFGS: 19 16:12:15 -20.366093 0.0290 BFGS: 20 16:12:15 -20.366233 0.0150 BFGS: 21 16:12:15 -20.366257 0.0123 BFGS: 22 16:12:15 -20.366266 0.0114 BFGS: 23 16:12:15 -20.366275 0.0082 BFGS: 24 16:12:15 -20.366280 0.0049 BFGS: 25 16:12:15 -20.366282 0.0034 BFGS: 26 16:12:15 -20.366283 0.0034 BFGS: 27 16:12:15 -20.366285 0.0031 BFGS: 28 16:12:15 -20.366286 0.0025 BFGS: 29 16:12:16 -20.366287 0.0015 BFGS: 30 16:12:16 -20.366287 0.0012 BFGS: 31 16:12:16 -20.366287 0.0009 BFGS: 32 16:12:16 -20.366287 0.0006 BFGS: 33 16:12:16 -20.366287 0.0002 BFGS: 34 16:12:16 -20.366287 0.0001 BFGS: 35 16:12:16 -20.366287 0.0000 BFGS: 36 16:12:16 -20.366287 0.0000 BFGS: 37 16:12:16 -20.366287 0.0000 BFGS: 38 16:12:16 -20.366287 0.0000 Minimization converged after 38 steps. Maximum force component: 4.825341926300191e-09 eV/Angstrom Maximum stress component: 2.4647070440810054e-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([[3.1477723085495493, -2.1330593099920282e-19, 0.10140976801054197], [-2.0930898762315956e-19, 3.7602724437205524, -1.8978595299967274e-17], [1.4216216851871917, -2.2272409256323427e-17, 4.777013684989623]]) forces = [[-1.27113505e-09 -2.27230775e-26 4.82534193e-09] [ 1.27113505e-09 2.27230775e-26 -4.82534193e-09] [ 2.83831938e-10 -7.08808880e-28 1.56342429e-10] [-2.83831938e-10 7.08808880e-28 -1.56342429e-10]] stress = [ 1.56394769e-10 2.46470704e-10 8.88451009e-11 2.74341419e-30 -3.01753452e-11 -9.77711372e-30] energy per atom = -5.09157183829728 =============================================== 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.