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 14:03:23 -118.612204 3.332219 BFGS: 1 14:03:24 -119.086815 3.314416 BFGS: 2 14:03:24 -119.582521 3.294854 BFGS: 3 14:03:24 -120.075226 3.274388 BFGS: 4 14:03:25 -120.564791 3.252996 BFGS: 5 14:03:25 -121.051077 3.230659 BFGS: 6 14:03:25 -121.533940 3.207354 BFGS: 7 14:03:26 -122.013234 3.183060 BFGS: 8 14:03:26 -122.488808 3.157754 BFGS: 9 14:03:26 -122.960509 3.131414 BFGS: 10 14:03:27 -123.428179 3.104016 BFGS: 11 14:03:27 -123.891659 3.075537 BFGS: 12 14:03:27 -124.350785 3.045952 BFGS: 13 14:03:28 -124.805389 3.015238 BFGS: 14 14:03:28 -125.255299 2.983369 BFGS: 15 14:03:28 -125.700340 2.950319 BFGS: 16 14:03:29 -126.140334 2.916063 BFGS: 17 14:03:29 -126.575098 2.880574 BFGS: 18 14:03:30 -127.004443 2.843826 BFGS: 19 14:03:30 -127.428181 2.805790 BFGS: 20 14:03:30 -127.846115 2.766439 BFGS: 21 14:03:30 -128.258045 2.725744 BFGS: 22 14:03:31 -128.663769 2.683676 BFGS: 23 14:03:31 -129.063078 2.640206 BFGS: 24 14:03:31 -129.455759 2.595303 BFGS: 25 14:03:32 -129.841596 2.548937 BFGS: 26 14:03:32 -130.220366 2.501076 BFGS: 27 14:03:32 -130.591842 2.451688 BFGS: 28 14:03:33 -130.955794 2.400741 BFGS: 29 14:03:33 -131.311985 2.348202 BFGS: 30 14:03:34 -131.660174 2.294037 BFGS: 31 14:03:34 -132.000113 2.238212 BFGS: 32 14:03:34 -132.331552 2.180692 BFGS: 33 14:03:35 -132.654234 2.121440 BFGS: 34 14:03:35 -132.967896 2.060421 BFGS: 35 14:03:36 -133.272270 1.997598 BFGS: 36 14:03:36 -133.567083 1.932934 BFGS: 37 14:03:37 -133.852057 1.866392 BFGS: 38 14:03:37 -134.126905 1.797929 BFGS: 39 14:03:38 -134.391337 1.727505 BFGS: 40 14:03:38 -134.645057 1.655080 BFGS: 41 14:03:39 -134.887759 1.580615 BFGS: 42 14:03:39 -135.119137 1.504067 BFGS: 43 14:03:39 -135.338873 1.425393 BFGS: 44 14:03:40 -135.546646 1.344550 BFGS: 45 14:03:41 -135.742127 1.261493 BFGS: 46 14:03:41 -135.924981 1.176178 BFGS: 47 14:03:42 -136.094866 1.088558 BFGS: 48 14:03:42 -136.251431 0.998585 BFGS: 49 14:03:42 -136.394321 0.906213 BFGS: 50 14:03:43 -136.523173 0.811393 BFGS: 51 14:03:43 -136.637614 0.714076 BFGS: 52 14:03:44 -136.737268 0.614210 BFGS: 53 14:03:44 -136.821747 0.511745 BFGS: 54 14:03:44 -136.890659 0.406628 BFGS: 55 14:03:45 -136.943601 0.298807 BFGS: 56 14:03:45 -136.980163 0.188227 BFGS: 57 14:03:46 -136.999928 0.074833 BFGS: 58 14:03:46 -137.003565 0.001568 BFGS: 59 14:03:46 -137.003566 0.000013 BFGS: 60 14:03:46 -137.003566 0.000000 Minimization converged after 60 steps. Maximum force component: 2.126604274606033e-31 eV/Angstrom Maximum stress component: 1.467593960382343e-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 1.60406020e-33 2.70443638e-33] [8.66662157e-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, -3.9801351379511213e-33, 7.360493357798922e-33], [-3.9578524104283094e-33, 6.732902862429049, 6.1394784832617714e-18], [-7.218516463210846e-33, 6.139478483261788e-18, 6.732902862429049]]) forces = [[ 1.03736794e-32 3.80368244e-32 6.91578626e-33] [-1.03736794e-32 3.45789313e-33 3.15312145e-51] [-1.72894656e-33 -1.55605191e-32 1.55605191e-32] [ 2.39183874e-65 3.45789313e-33 -2.42052519e-32] [-1.38315725e-32 2.07473588e-32 -2.42052519e-32] [-5.18683969e-33 3.06618458e-66 -5.67031783e-66] [-6.91578626e-33 -4.84105038e-32 2.42052519e-32] [-2.42052519e-32 -4.14947176e-32 -1.38315725e-32] [ 4.01798198e-65 -2.42052519e-32 -2.42052519e-32] [-9.85499542e-32 3.67401145e-33 -2.42052519e-32] [-5.53262901e-32 2.76631450e-32 1.38315725e-31] [ 1.21026260e-32 -1.97099908e-31 -1.03736794e-31] [-6.22420763e-32 1.19297313e-31 6.22420763e-32] [-1.55605191e-31 7.64631953e-50 8.38539084e-32] [ 4.84105038e-32 -1.90184122e-31 9.68210076e-32] [-6.91578626e-33 2.76631450e-32 -2.24763053e-32] [ 3.63078779e-32 1.00278901e-31 7.78025954e-32] [-2.12660427e-31 3.45789313e-33 4.49526107e-32] [-6.22420763e-32 -1.52147298e-31 6.91578626e-32] [-7.26157557e-32 -2.42052519e-32 1.00278901e-31] [ 1.46960458e-32 1.03736794e-32 9.45936436e-51] [-6.05131298e-32 -9.16341679e-32 1.38315725e-31] [ 9.68210076e-32 2.07473588e-32 -1.05465740e-31] [ 2.07473588e-32 -6.91578626e-33 6.91578626e-33]] stress = [ 1.46759396e-10 1.46759396e-10 1.46759396e-10 2.61488669e-28 -1.41616721e-35 -9.85204083e-53] energy per atom = -5.708481932048998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0