element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.25388226 0.65830555 0. ]] spacegroup = 58 cell = [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]] ========================================= Step Time Energy fmax BFGS: 0 16:43:04 -29.327219 2.523096 BFGS: 1 16:43:04 -29.568840 2.464532 BFGS: 2 16:43:04 -29.888521 2.371392 BFGS: 3 16:43:04 -30.189997 2.260871 BFGS: 4 16:43:04 -30.471981 2.128876 BFGS: 5 16:43:04 -30.732424 1.970668 BFGS: 6 16:43:04 -30.968432 1.781117 BFGS: 7 16:43:05 -31.176297 1.555178 BFGS: 8 16:43:05 -31.351714 1.288640 BFGS: 9 16:43:05 -31.490176 0.979221 BFGS: 10 16:43:05 -31.587569 0.628235 BFGS: 11 16:43:05 -31.641043 0.308739 BFGS: 12 16:43:05 -31.653430 0.226772 BFGS: 13 16:43:05 -31.656250 0.235870 BFGS: 14 16:43:05 -31.663579 0.217202 BFGS: 15 16:43:06 -31.667388 0.238923 BFGS: 16 16:43:06 -31.680870 0.319518 BFGS: 17 16:43:06 -31.690873 0.250806 BFGS: 18 16:43:06 -31.697988 0.076765 BFGS: 19 16:43:06 -31.699539 0.033623 BFGS: 20 16:43:06 -31.700060 0.029810 BFGS: 21 16:43:06 -31.700507 0.050801 BFGS: 22 16:43:06 -31.700640 0.062567 BFGS: 23 16:43:07 -31.700797 0.065439 BFGS: 24 16:43:07 -31.701739 0.064082 BFGS: 25 16:43:07 -31.702459 0.042461 BFGS: 26 16:43:07 -31.702907 0.014865 BFGS: 27 16:43:07 -31.702927 0.010337 BFGS: 28 16:43:07 -31.702937 0.012045 BFGS: 29 16:43:07 -31.702947 0.012445 BFGS: 30 16:43:08 -31.702973 0.012803 BFGS: 31 16:43:08 -31.703000 0.012935 BFGS: 32 16:43:08 -31.703017 0.006643 BFGS: 33 16:43:08 -31.703021 0.001360 BFGS: 34 16:43:08 -31.703021 0.000064 BFGS: 35 16:43:08 -31.703021 0.000008 BFGS: 36 16:43:08 -31.703021 0.000001 BFGS: 37 16:43:08 -31.703021 0.000000 Minimization converged after 37 steps. Maximum force component: 6.991211675549948e-09 eV/Angstrom Maximum stress component: 3.932289569404002e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.29051263 0.70948737 0. ] [0.70948737 0.29051263 0. ] [0.20948737 0.20948737 0.5 ] [0.79051263 0.79051263 0.5 ]] cellpar = Cell([[4.430646276763194, -1.573452973611898e-35, 0.0], [-2.1050004187002706e-36, 4.430646276886518, 0.0], [0.0, 0.0, 2.7223288426913768]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.88163828e-09 6.99121168e-09 3.35552937e-32] [ 5.88163828e-09 -6.99121168e-09 -3.35552937e-32] [ 5.88163828e-09 6.99121168e-09 3.35552937e-32] [-5.88163828e-09 -6.99121168e-09 -3.35552937e-32]] stress = [3.93228957e-10 2.07038438e-10 6.86505222e-11 0.00000000e+00 0.00000000e+00 2.00926065e-32] energy per atom = -5.283836864641597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.