element(s): ['Nb', 'Ni'] AFLOW prototype label: AB3_oP8_59_a_be Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '1.1960353', '1.0693933', '0.65026006', '0.68053441', '0.0005266381', '0.1579914'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.65026006] [0. 0.5 0.68053441] [0. 0.75052664 0.1579914 ]] spacegroup = 59 cell = [[4.2324, 0, 0], [0, 5.0621, 0], [0, 0, 4.5261]] ========================================= Step Time Energy fmax BFGS: 0 11:43:55 -147.182003 55.426166 BFGS: 1 11:43:55 -155.948410 46.748179 BFGS: 2 11:43:55 -161.852302 38.020126 BFGS: 3 11:43:55 -168.003029 30.500515 BFGS: 4 11:43:55 -171.664973 26.485932 BFGS: 5 11:43:55 -173.945608 24.304857 BFGS: 6 11:43:55 -176.076490 23.201594 BFGS: 7 11:43:55 -177.832138 21.597970 BFGS: 8 11:43:55 -179.455961 20.405062 BFGS: 9 11:43:55 -180.926597 19.125347 BFGS: 10 11:43:55 -182.255012 17.845613 BFGS: 11 11:43:55 -183.475493 16.614455 BFGS: 12 11:43:55 -184.550889 15.276485 BFGS: 13 11:43:55 -185.525754 13.976086 BFGS: 14 11:43:55 -186.363849 12.586123 BFGS: 15 11:43:55 -187.108692 11.264632 BFGS: 16 11:43:55 -187.733501 9.872862 BFGS: 17 11:43:55 -188.274704 8.569812 BFGS: 18 11:43:55 -188.712720 7.210248 BFGS: 19 11:43:55 -189.081697 5.977398 BFGS: 20 11:43:55 -189.364045 4.654114 BFGS: 21 11:43:55 -189.587982 3.527794 BFGS: 22 11:43:55 -189.738107 2.468124 BFGS: 23 11:43:55 -189.834468 1.455603 BFGS: 24 11:43:55 -189.867015 0.639837 BFGS: 25 11:43:55 -189.870601 0.466630 BFGS: 26 11:43:55 -189.872937 0.367686 BFGS: 27 11:43:55 -189.874344 0.293700 BFGS: 28 11:43:55 -189.875512 0.218440 BFGS: 29 11:43:55 -189.876217 0.158027 BFGS: 30 11:43:55 -189.876757 0.128537 BFGS: 31 11:43:55 -189.876969 0.051061 BFGS: 32 11:43:56 -189.877000 0.008589 BFGS: 33 11:43:56 -189.877002 0.001161 BFGS: 34 11:43:56 -189.877002 0.000585 BFGS: 35 11:43:56 -189.877002 0.000301 BFGS: 36 11:43:56 -189.877002 0.000043 BFGS: 37 11:43:56 -189.877002 0.000005 BFGS: 38 11:43:56 -189.877002 0.000000 BFGS: 39 11:43:56 -189.877002 0.000000 BFGS: 40 11:43:56 -189.877002 0.000000 Minimization converged after 40 steps. Maximum force component: 8.385560608637984e-09 eV/Angstrom Maximum stress component: 2.2339079454766297e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 6.11780285e-01] [5.00000000e-01 5.00000000e-01 3.88219715e-01] [0.00000000e+00 5.00000000e-01 7.62876286e-01] [5.00000000e-01 0.00000000e+00 2.37123714e-01] [0.00000000e+00 7.68988849e-01 1.24155758e-01] [2.67978154e-33 2.31011151e-01 1.24155758e-01] [5.00000000e-01 2.68988849e-01 8.75844242e-01] [5.00000000e-01 7.31011151e-01 8.75844242e-01]] cellpar = Cell([3.944085245759986, 5.235799164111715, 5.183627684820153]) forces = [[ 0.00000000e+00 0.00000000e+00 4.36860847e-09] [ 0.00000000e+00 0.00000000e+00 -4.36860847e-09] [ 0.00000000e+00 0.00000000e+00 -7.47240484e-10] [ 0.00000000e+00 0.00000000e+00 7.47240484e-10] [ 0.00000000e+00 -8.38556061e-09 1.76612428e-10] [ 0.00000000e+00 8.38556061e-09 1.76612428e-10] [ 0.00000000e+00 -8.38556061e-09 -1.76612428e-10] [ 0.00000000e+00 8.38556061e-09 -1.76612428e-10]] stress = [ 2.23390795e-10 -1.70775689e-10 3.56586380e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -23.73462523089565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0