element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 03:36:23 -27.569016 3.0329 BFGS: 1 03:36:23 -27.907064 2.9247 BFGS: 2 03:36:23 -28.282768 2.7911 BFGS: 3 03:36:23 -28.642271 2.6501 BFGS: 4 03:36:23 -28.984786 2.5008 BFGS: 5 03:36:24 -29.309446 2.3425 BFGS: 6 03:36:24 -29.615321 2.1752 BFGS: 7 03:36:24 -29.901477 1.9987 BFGS: 8 03:36:24 -30.166877 1.8121 BFGS: 9 03:36:24 -30.410390 1.6145 BFGS: 10 03:36:24 -30.630783 1.4733 BFGS: 11 03:36:24 -30.826704 1.3602 BFGS: 12 03:36:25 -30.996670 1.2415 BFGS: 13 03:36:25 -31.135698 1.1174 BFGS: 14 03:36:25 -31.240489 0.9912 BFGS: 15 03:36:25 -31.312927 0.8558 BFGS: 16 03:36:25 -31.356118 0.7075 BFGS: 17 03:36:25 -31.376927 0.5604 BFGS: 18 03:36:25 -31.388557 0.4813 BFGS: 19 03:36:26 -31.408037 0.5590 BFGS: 20 03:36:26 -31.431209 0.6517 BFGS: 21 03:36:26 -31.457410 0.7263 BFGS: 22 03:36:26 -31.486014 0.7880 BFGS: 23 03:36:26 -31.516598 0.8392 BFGS: 24 03:36:26 -31.548900 0.8806 BFGS: 25 03:36:26 -31.582735 0.9124 BFGS: 26 03:36:27 -31.617994 0.9340 BFGS: 27 03:36:27 -31.654582 0.9447 BFGS: 28 03:36:27 -31.692408 0.9434 BFGS: 29 03:36:27 -31.731362 0.9289 BFGS: 30 03:36:27 -31.771319 0.8989 BFGS: 31 03:36:27 -31.812052 0.8511 BFGS: 32 03:36:27 -31.853249 0.7819 BFGS: 33 03:36:28 -31.894084 0.6882 BFGS: 34 03:36:28 -31.932952 0.5658 BFGS: 35 03:36:28 -31.965581 0.4163 BFGS: 36 03:36:28 -31.987626 0.2618 BFGS: 37 03:36:28 -31.998059 0.1317 BFGS: 38 03:36:28 -31.999320 0.0736 BFGS: 39 03:36:28 -32.000077 0.0053 BFGS: 40 03:36:29 -32.000097 0.0015 BFGS: 41 03:36:29 -32.000098 0.0001 BFGS: 42 03:36:29 -32.000098 0.0000 BFGS: 43 03:36:29 -32.000098 0.0000 BFGS: 44 03:36:29 -32.000098 0.0000 Minimization converged after 44 steps. Maximum force component: 1.2814187432495e-30 eV/Angstrom Maximum stress component: 3.523400180705585e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.39373900e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.50906294e-33 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 9.05437765e-33 7.50000000e-01] [0.00000000e+00 1.50906294e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.083975325772884, 1.319233869720877e-35, 5.478840741536017e-32], [8.071505919116789e-36, 4.083975325772883, 4.7842106987165286e-17], [2.8350845026212534e-32, 8.59801512500871e-17, 5.775613294307314]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.03388824e-32 8.47829749e-48 5.69519441e-31] [-1.98977983e-67 -1.00677765e-31 -1.17939899e-48] [-5.03388824e-32 -1.90761694e-47 -1.28141874e-30] [-5.03388824e-32 1.00677765e-31 6.40709372e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.52340018e-11 -3.52340018e-11 -1.15191074e-11 4.17805944e-27 1.30640926e-34 -2.90081129e-50] energy per atom = -3.9996857393297076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.