element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 15:56:00 -76.315137 24.752154 BFGS: 1 15:56:00 -91.552943 13.300171 BFGS: 2 15:56:00 -98.251878 3.435614 BFGS: 3 15:56:00 -98.835804 1.227434 BFGS: 4 15:56:00 -98.910682 1.142243 BFGS: 5 15:56:00 -99.057997 0.979410 BFGS: 6 15:56:00 -99.189056 0.833103 BFGS: 7 15:56:00 -99.307016 0.794825 BFGS: 8 15:56:00 -99.410222 0.743808 BFGS: 9 15:56:01 -99.496752 0.647374 BFGS: 10 15:56:01 -99.565208 0.521882 BFGS: 11 15:56:01 -99.614717 0.376381 BFGS: 12 15:56:01 -99.644755 0.214646 BFGS: 13 15:56:01 -99.654870 0.040619 BFGS: 14 15:56:01 -99.654932 0.020441 BFGS: 15 15:56:01 -99.654957 0.002050 BFGS: 16 15:56:01 -99.654959 0.000252 BFGS: 17 15:56:01 -99.654959 0.000055 BFGS: 18 15:56:01 -99.654959 0.000003 BFGS: 19 15:56:01 -99.654959 0.000000 BFGS: 20 15:56:01 -99.654959 0.000000 Minimization converged after 20 steps. Maximum force component: 3.546935338031671e-10 eV/Angstrom Maximum stress component: 4.239478915711506e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.17607557 0.17607557 0.17607557] [0.82392443 0.82392443 0.17607557] [0.82392443 0.17607557 0.82392443] [0.17607557 0.82392443 0.82392443] [0.17607557 0.17607557 0.82392443] [0.82392443 0.82392443 0.82392443] [0.17607557 0.82392443 0.17607557] [0.82392443 0.17607557 0.17607557] [0.67607557 0.67607557 0.67607557] [0.32392443 0.32392443 0.67607557] [0.32392443 0.67607557 0.32392443] [0.67607557 0.32392443 0.32392443] [0.67607557 0.67607557 0.32392443] [0.32392443 0.32392443 0.32392443] [0.67607557 0.32392443 0.67607557] [0.32392443 0.67607557 0.67607557]] cellpar = Cell([[5.033074369444915, -5.640529024233024e-32, 5.140136343464449e-32], [-4.751924691283018e-33, 5.033074369444915, 1.530228389060396e-17], [4.467172513369952e-33, 1.5302283890604006e-17, 5.033074369444915]]) forces = [[ 3.54693534e-10 3.54693534e-10 3.54693534e-10] [-3.54693534e-10 -3.54693534e-10 3.54693534e-10] [-3.54693534e-10 3.54693534e-10 -3.54693534e-10] [ 3.54693534e-10 -3.54693534e-10 -3.54693534e-10] [ 3.54693534e-10 3.54693534e-10 -3.54693534e-10] [-3.54693534e-10 -3.54693534e-10 -3.54693534e-10] [ 3.54693534e-10 -3.54693534e-10 3.54693534e-10] [-3.54693534e-10 3.54693534e-10 3.54693534e-10] [ 3.54693534e-10 3.54693534e-10 3.54693534e-10] [-3.54693534e-10 -3.54693534e-10 3.54693534e-10] [-3.54693534e-10 3.54693534e-10 -3.54693534e-10] [ 3.54693534e-10 -3.54693534e-10 -3.54693534e-10] [ 3.54693534e-10 3.54693534e-10 -3.54693534e-10] [-3.54693534e-10 -3.54693534e-10 -3.54693534e-10] [ 3.54693534e-10 -3.54693534e-10 3.54693534e-10] [-3.54693534e-10 3.54693534e-10 3.54693534e-10]] stress = [-4.23947892e-11 -4.23947892e-11 -4.23947892e-11 3.18355615e-27 2.59509041e-33 -5.78128856e-49] energy per atom = -6.228434918447002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0