element(s): ['Sm'] AFLOW prototype label: A_oC8_63_ac Parameter names: ['a', 'b/a', 'c/a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8076', '1.743618', '3.3260584', '0.66615593'] model name: EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sm', 'Sm'] representative atom coordinates = [[0. 0. 0. ] [0. 0.66615593 0.25 ]] spacegroup = 63 cell = [[3.8076, 0, 0], [0, 6.639, 0], [0, 0, 12.6643]] ========================================= Step Time Energy fmax BFGS: 0 16:39:56 -38.423215 0.9960 BFGS: 1 16:39:56 -38.454261 0.9320 BFGS: 2 16:39:56 -38.549800 0.7158 BFGS: 3 16:39:56 -38.625278 0.5276 BFGS: 4 16:39:56 -38.682740 0.4704 BFGS: 5 16:39:56 -38.724107 0.4176 BFGS: 6 16:39:56 -38.750899 0.3643 BFGS: 7 16:39:56 -38.764105 0.3030 BFGS: 8 16:39:56 -38.766816 0.2741 BFGS: 9 16:39:56 -38.770720 0.2370 BFGS: 10 16:39:56 -38.778686 0.2160 BFGS: 11 16:39:56 -38.787775 0.2099 BFGS: 12 16:39:56 -38.797751 0.1630 BFGS: 13 16:39:56 -38.805072 0.0539 BFGS: 14 16:39:56 -38.805748 0.0218 BFGS: 15 16:39:56 -38.805833 0.0175 BFGS: 16 16:39:56 -38.805855 0.0184 BFGS: 17 16:39:56 -38.806048 0.0250 BFGS: 18 16:39:56 -38.806792 0.0543 BFGS: 19 16:39:56 -38.808834 0.1373 BFGS: 20 16:39:56 -38.810074 0.2170 BFGS: 21 16:39:56 -38.813820 0.1614 BFGS: 22 16:39:56 -38.830226 0.1821 BFGS: 23 16:39:56 -38.864206 0.1565 BFGS: 24 16:39:56 -38.914775 0.2180 BFGS: 25 16:39:56 -38.969899 0.2336 BFGS: 26 16:39:56 -39.032455 0.2521 BFGS: 27 16:39:56 -39.098595 0.2566 BFGS: 28 16:39:56 -39.152758 0.2121 BFGS: 29 16:39:56 -39.203365 0.1956 BFGS: 30 16:39:56 -39.228877 0.1406 BFGS: 31 16:39:56 -39.252439 0.1053 BFGS: 32 16:39:56 -39.257153 0.0839 BFGS: 33 16:39:56 -39.257458 0.0636 BFGS: 34 16:39:56 -39.257715 0.0657 BFGS: 35 16:39:56 -39.258401 0.0509 BFGS: 36 16:39:56 -39.258782 0.0257 BFGS: 37 16:39:56 -39.258903 0.0069 BFGS: 38 16:39:56 -39.258911 0.0020 BFGS: 39 16:39:56 -39.258912 0.0011 BFGS: 40 16:39:56 -39.258912 0.0000 BFGS: 41 16:39:56 -39.258912 0.0000 BFGS: 42 16:39:56 -39.258912 0.0000 Minimization converged after 42 steps. Maximum force component: 1.8729937603540614e-09 eV/Angstrom Maximum stress component: 8.200346506596706e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.42764723e-01 2.50000000e-01] [8.46355933e-37 2.57235277e-01 7.50000000e-01] [5.00000000e-01 2.42764723e-01 2.50000000e-01] [5.00000000e-01 7.57235277e-01 7.50000000e-01]] cellpar = Cell([[3.46141769809976, -1.1898023629775115e-36, 0.0], [-3.68295425893174e-36, 6.8691621212078475, 0.0], [0.0, 0.0, 11.80568607013368]]) forces = [[ 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] [-2.13326336e-32 1.87299376e-09 0.00000000e+00] [ 1.06663168e-32 -1.87299376e-09 0.00000000e+00] [-2.13326336e-32 1.87299376e-09 0.00000000e+00] [ 2.13326336e-32 -1.87299376e-09 0.00000000e+00]] stress = [-3.16680697e-11 -8.20034651e-11 -1.72990150e-11 0.00000000e+00 0.00000000e+00 1.56171630e-46] energy per atom = -4.907364055179563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0