element(s): ['Fe', 'Nb'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.651'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.651, 0, 0], [0, 7.651, 0], [0, 0, 7.651]] ========================================= Step Time Energy fmax BFGS: 0 19:51:52 -118.612204 3.332219 BFGS: 1 19:51:52 -119.086815 3.314416 BFGS: 2 19:51:52 -119.582521 3.294854 BFGS: 3 19:51:52 -120.075226 3.274388 BFGS: 4 19:51:52 -120.564791 3.252996 BFGS: 5 19:51:52 -121.051077 3.230659 BFGS: 6 19:51:52 -121.533940 3.207354 BFGS: 7 19:51:52 -122.013234 3.183060 BFGS: 8 19:51:52 -122.488808 3.157754 BFGS: 9 19:51:52 -122.960509 3.131414 BFGS: 10 19:51:53 -123.428179 3.104016 BFGS: 11 19:51:53 -123.891659 3.075537 BFGS: 12 19:51:53 -124.350785 3.045952 BFGS: 13 19:51:53 -124.805389 3.015238 BFGS: 14 19:51:53 -125.255299 2.983369 BFGS: 15 19:51:53 -125.700340 2.950319 BFGS: 16 19:51:53 -126.140334 2.916063 BFGS: 17 19:51:53 -126.575098 2.880574 BFGS: 18 19:51:53 -127.004443 2.843826 BFGS: 19 19:51:53 -127.428181 2.805790 BFGS: 20 19:51:53 -127.846115 2.766439 BFGS: 21 19:51:53 -128.258045 2.725744 BFGS: 22 19:51:53 -128.663769 2.683676 BFGS: 23 19:51:53 -129.063078 2.640206 BFGS: 24 19:51:53 -129.455759 2.595303 BFGS: 25 19:51:53 -129.841596 2.548937 BFGS: 26 19:51:53 -130.220366 2.501076 BFGS: 27 19:51:53 -130.591842 2.451688 BFGS: 28 19:51:53 -130.955794 2.400741 BFGS: 29 19:51:53 -131.311985 2.348202 BFGS: 30 19:51:53 -131.660174 2.294037 BFGS: 31 19:51:53 -132.000113 2.238212 BFGS: 32 19:51:54 -132.331552 2.180692 BFGS: 33 19:51:54 -132.654234 2.121440 BFGS: 34 19:51:54 -132.967896 2.060421 BFGS: 35 19:51:54 -133.272270 1.997598 BFGS: 36 19:51:54 -133.567083 1.932934 BFGS: 37 19:51:54 -133.852057 1.866392 BFGS: 38 19:51:54 -134.126905 1.797929 BFGS: 39 19:51:54 -134.391337 1.727505 BFGS: 40 19:51:54 -134.645057 1.655080 BFGS: 41 19:51:54 -134.887759 1.580615 BFGS: 42 19:51:54 -135.119137 1.504067 BFGS: 43 19:51:54 -135.338873 1.425393 BFGS: 44 19:51:54 -135.546646 1.344550 BFGS: 45 19:51:54 -135.742127 1.261493 BFGS: 46 19:51:54 -135.924981 1.176178 BFGS: 47 19:51:54 -136.094866 1.088558 BFGS: 48 19:51:54 -136.251431 0.998585 BFGS: 49 19:51:54 -136.394321 0.906213 BFGS: 50 19:51:54 -136.523173 0.811393 BFGS: 51 19:51:54 -136.637614 0.714076 BFGS: 52 19:51:54 -136.737268 0.614210 BFGS: 53 19:51:54 -136.821747 0.511745 BFGS: 54 19:51:55 -136.890659 0.406628 BFGS: 55 19:51:55 -136.943601 0.298807 BFGS: 56 19:51:55 -136.980163 0.188227 BFGS: 57 19:51:55 -136.999928 0.074833 BFGS: 58 19:51:55 -137.003565 0.001568 BFGS: 59 19:51:55 -137.003566 0.000013 BFGS: 60 19:51:55 -137.003566 0.000000 Minimization converged after 60 steps. Maximum force component: 1.8218774425740708e-31 eV/Angstrom Maximum stress component: 1.4675942635074736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.15314678e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.732902862429049, -9.818355152040957e-34, -3.2512929102834325e-33], [1.3819702512294538e-32, 6.732902862429049, 2.7699329706281804e-17], [3.220576874658405e-33, 2.769932970628178e-17, 6.732902862429049]]) forces = [[-3.45789313e-32 -3.80368244e-32 1.72894656e-32] [-2.42052519e-32 4.14947176e-32 1.38315725e-32] [-3.59691338e-65 -2.07473588e-32 1.38315725e-32] [-4.84105038e-32 4.84105038e-32 4.14947176e-32] [-4.84105038e-32 1.17568366e-31 -2.42052519e-32] [ 4.49526107e-32 -1.45231511e-31 2.76631450e-32] [ 4.84105038e-32 4.84105038e-32 -8.99052214e-32] [ 6.56999695e-32 3.45789313e-33 6.22420763e-32] [ 6.56999695e-32 -1.03736794e-32 -5.23006336e-32] [-5.87841832e-32 -9.50920611e-33 5.18683969e-32] [ 8.29894351e-32 1.38315725e-32 1.38315725e-32] [ 6.05131298e-32 -2.42052519e-32 6.22420763e-32] [ 4.14947176e-32 -1.82187744e-31 -6.61322061e-32] [ 8.29894351e-32 -6.91578626e-33 3.80368244e-32] [ 2.76631450e-32 -2.07473588e-32 -1.38315725e-32] [ 2.39891336e-32 3.45789313e-32 -2.42052519e-32] [-2.76631450e-32 -3.45789313e-33 -3.97657710e-32] [ 5.18683969e-32 -4.84105038e-32 2.42052519e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.17568366e-31 -6.91578626e-33 5.53262901e-32] [ 4.06302443e-32 1.38315725e-32 5.69034331e-50] [ 6.31065496e-32 7.69381221e-32 4.84105038e-32] [ 4.14947176e-32 3.89012977e-32 1.27942046e-31] [ 4.14947176e-32 6.91578626e-33 -5.53262901e-32]] stress = [ 1.46759426e-10 1.46759426e-10 1.46759426e-10 1.37937566e-28 -4.53173506e-35 -2.31812981e-52] energy per atom = -5.7084819320489855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0