element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_hP24_194_fgh_ef Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0445', '3.244603', '0.097815402', '0.62358754', '0.34137435', '0.83429576'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb', 'Nb'] representative atom coordinates = [[0.33333333 0.66666667 0.62358754] [0.5 0. 0. ] [0.83429576 0.66859152 0.25 ] [0. 0. 0.0978154 ] [0.33333333 0.66666667 0.34137435]] spacegroup = 194 cell = [[5.0445, 0, 0], [-2.52225, 4.3686651493906, 0], [0, 0, 16.3674]] ========================================= Step Time Energy fmax BFGS: 0 17:31:28 -133.320715 3.293281 BFGS: 1 17:31:29 -134.155879 3.079253 BFGS: 2 17:31:29 -134.645001 2.959946 BFGS: 3 17:31:29 -135.055653 2.839448 BFGS: 4 17:31:29 -135.434967 2.718069 BFGS: 5 17:31:29 -135.795500 2.596528 BFGS: 6 17:31:29 -136.141433 2.475336 BFGS: 7 17:31:29 -136.474079 2.354867 BFGS: 8 17:31:29 -136.793628 2.235407 BFGS: 9 17:31:29 -137.099830 2.117181 BFGS: 10 17:31:29 -137.392302 2.000364 BFGS: 11 17:31:29 -137.670663 1.885092 BFGS: 12 17:31:29 -137.934597 1.771469 BFGS: 13 17:31:29 -138.183871 1.659569 BFGS: 14 17:31:29 -138.418338 1.549447 BFGS: 15 17:31:29 -138.637928 1.441139 BFGS: 16 17:31:29 -138.842636 1.334669 BFGS: 17 17:31:30 -139.032513 1.230048 BFGS: 18 17:31:30 -139.207652 1.127281 BFGS: 19 17:31:30 -139.368181 1.026365 BFGS: 20 17:31:30 -139.514251 0.927293 BFGS: 21 17:31:30 -139.646036 0.830054 BFGS: 22 17:31:30 -139.763723 0.734633 BFGS: 23 17:31:30 -139.867510 0.641016 BFGS: 24 17:31:30 -139.957601 0.549184 BFGS: 25 17:31:30 -140.034204 0.459118 BFGS: 26 17:31:30 -140.097529 0.370799 BFGS: 27 17:31:30 -140.147786 0.284207 BFGS: 28 17:31:30 -140.185180 0.199319 BFGS: 29 17:31:30 -140.209909 0.116111 BFGS: 30 17:31:30 -140.222153 0.043727 BFGS: 31 17:31:31 -140.223644 0.011495 BFGS: 32 17:31:31 -140.223659 0.009891 BFGS: 33 17:31:31 -140.223713 0.009418 BFGS: 34 17:31:31 -140.223728 0.010575 BFGS: 35 17:31:31 -140.223762 0.013025 BFGS: 36 17:31:31 -140.223811 0.019204 BFGS: 37 17:31:31 -140.223900 0.024233 BFGS: 38 17:31:31 -140.223988 0.020730 BFGS: 39 17:31:31 -140.224035 0.009713 BFGS: 40 17:31:31 -140.224045 0.002672 BFGS: 41 17:31:31 -140.224046 0.001915 BFGS: 42 17:31:31 -140.224047 0.001869 BFGS: 43 17:31:31 -140.224048 0.001835 BFGS: 44 17:31:31 -140.224049 0.003617 BFGS: 45 17:31:31 -140.224053 0.005541 BFGS: 46 17:31:31 -140.224057 0.006058 BFGS: 47 17:31:31 -140.224061 0.003854 BFGS: 48 17:31:31 -140.224063 0.001060 BFGS: 49 17:31:31 -140.224063 0.000597 BFGS: 50 17:31:31 -140.224063 0.000528 BFGS: 51 17:31:31 -140.224063 0.000470 BFGS: 52 17:31:31 -140.224063 0.000356 BFGS: 53 17:31:31 -140.224063 0.000447 BFGS: 54 17:31:31 -140.224063 0.000604 BFGS: 55 17:31:31 -140.224064 0.000598 BFGS: 56 17:31:31 -140.224064 0.000338 BFGS: 57 17:31:31 -140.224064 0.000085 BFGS: 58 17:31:31 -140.224064 0.000010 BFGS: 59 17:31:31 -140.224064 0.000001 BFGS: 60 17:31:31 -140.224064 0.000000 BFGS: 61 17:31:31 -140.224064 0.000000 Minimization converged after 61 steps. Maximum force component: 3.5222632982361573e-09 eV/Angstrom Maximum stress component: 1.1444604059870179e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[3.33333330e-01 6.66666670e-01 6.26020201e-01] [6.66666663e-01 3.33333337e-01 1.26020201e-01] [6.66666663e-01 3.33333337e-01 3.73979799e-01] [3.33333330e-01 6.66666670e-01 8.73979799e-01] [4.99999997e-01 3.33333345e-09 0.00000000e+00] [9.99999997e-01 5.00000003e-01 3.08110763e-52] [4.99999997e-01 5.00000003e-01 3.85138453e-52] [4.99999997e-01 3.33333345e-09 5.00000000e-01] [9.99999997e-01 5.00000003e-01 5.00000000e-01] [4.99999997e-01 5.00000003e-01 5.00000000e-01] [8.38204466e-01 6.76408941e-01 2.50000000e-01] [3.23591059e-01 1.61795534e-01 2.50000000e-01] [8.38204466e-01 1.61795534e-01 2.50000000e-01] [1.61795528e-01 3.23591065e-01 7.50000000e-01] [6.76408935e-01 8.38204472e-01 7.50000000e-01] [1.61795528e-01 8.38204472e-01 7.50000000e-01] [9.99999997e-01 3.33333345e-09 9.32385821e-02] [9.99999997e-01 3.33333345e-09 5.93238582e-01] [9.99999997e-01 3.33333345e-09 9.06761418e-01] [9.99999997e-01 3.33333345e-09 4.06761418e-01] [3.33333330e-01 6.66666670e-01 3.44415667e-01] [6.66666663e-01 3.33333337e-01 8.44415667e-01] [6.66666663e-01 3.33333337e-01 6.55584333e-01] [3.33333330e-01 6.66666670e-01 1.55584333e-01]] cellpar = Cell([[5.362859058240418, 8.578597746115839e-18, 4.1123870378399834e-36], [-2.681429529120209, 4.644372181351694, 9.855264772647054e-36], [-9.678084713725233e-37, -2.4041930337871352e-35, 17.34937584067264]]) forces = [[ 4.40682276e-32 4.04887091e-45 -2.92173545e-09] [ 4.95767561e-32 2.38526279e-32 -2.92173545e-09] [ 5.50852845e-33 -2.86231535e-32 2.92173545e-09] [ 1.65255854e-32 -2.86231535e-32 2.92173545e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.38878506e-26 3.52226330e-09 -1.78206306e-31] [-3.05036950e-09 -1.76113165e-09 1.06923784e-31] [ 3.05036950e-09 -1.76113165e-09 -3.56412613e-31] [ 3.38878506e-26 -3.52226330e-09 -9.03357671e-45] [ 3.05036950e-09 1.76113165e-09 6.85589513e-45] [-3.05036950e-09 1.76113165e-09 2.17768158e-45] [ 3.30511707e-32 -1.90821023e-32 5.91581298e-10] [-3.71825671e-32 3.57789418e-32 5.91581298e-10] [-3.99368313e-32 1.19263139e-32 -5.91581298e-10] [ 3.30511707e-32 -9.54105115e-33 -5.91581298e-10] [-4.36684885e-47 -1.08479600e-45 7.82821231e-10] [-5.50852845e-33 -1.08480481e-45 7.82821231e-10] [ 4.36684885e-47 1.08479600e-45 -7.82821231e-10] [ 4.36684885e-47 1.08479600e-45 -7.82821231e-10]] stress = [ 1.14446041e-10 1.14446041e-10 -7.24639756e-11 -2.54951951e-34 -8.83179464e-35 -2.62919233e-26] energy per atom = -5.842669340287945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0