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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 15:29:51 -27.569016 3.032885 BFGS: 1 15:29:51 -27.907064 2.924748 BFGS: 2 15:29:52 -28.282768 2.791066 BFGS: 3 15:29:52 -28.642271 2.650079 BFGS: 4 15:29:53 -28.984786 2.500752 BFGS: 5 15:29:53 -29.309446 2.342525 BFGS: 6 15:29:54 -29.615321 2.175179 BFGS: 7 15:29:54 -29.901477 1.998736 BFGS: 8 15:29:55 -30.166877 1.812139 BFGS: 9 15:29:55 -30.410390 1.614550 BFGS: 10 15:29:55 -30.630783 1.473259 BFGS: 11 15:29:56 -30.826704 1.360237 BFGS: 12 15:29:56 -30.996670 1.241514 BFGS: 13 15:29:57 -31.135698 1.117398 BFGS: 14 15:29:57 -31.240489 0.991213 BFGS: 15 15:29:58 -31.312927 0.855840 BFGS: 16 15:29:58 -31.356118 0.707476 BFGS: 17 15:29:59 -31.376927 0.560387 BFGS: 18 15:29:59 -31.388557 0.481309 BFGS: 19 15:30:00 -31.408037 0.559029 BFGS: 20 15:30:00 -31.431209 0.651740 BFGS: 21 15:30:00 -31.457410 0.726345 BFGS: 22 15:30:01 -31.486014 0.788006 BFGS: 23 15:30:01 -31.516598 0.839157 BFGS: 24 15:30:02 -31.548900 0.880583 BFGS: 25 15:30:02 -31.582735 0.912387 BFGS: 26 15:30:03 -31.617994 0.934028 BFGS: 27 15:30:03 -31.654582 0.944741 BFGS: 28 15:30:04 -31.692408 0.943449 BFGS: 29 15:30:04 -31.731362 0.928885 BFGS: 30 15:30:05 -31.771319 0.898932 BFGS: 31 15:30:05 -31.812052 0.851069 BFGS: 32 15:30:06 -31.853249 0.781907 BFGS: 33 15:30:06 -31.894084 0.688207 BFGS: 34 15:30:07 -31.932952 0.565833 BFGS: 35 15:30:07 -31.965581 0.416273 BFGS: 36 15:30:07 -31.987626 0.261784 BFGS: 37 15:30:08 -31.998059 0.131707 BFGS: 38 15:30:08 -31.999320 0.073635 BFGS: 39 15:30:09 -32.000077 0.005335 BFGS: 40 15:30:09 -32.000097 0.001506 BFGS: 41 15:30:10 -32.000098 0.000106 BFGS: 42 15:30:10 -32.000098 0.000005 BFGS: 43 15:30:11 -32.000098 0.000000 BFGS: 44 15:30:11 -32.000098 0.000000 Minimization converged after 44 steps. Maximum force component: 1.0067776476217103e-31 eV/Angstrom Maximum stress component: 3.523446310042424e-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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.28172030e-33 2.50000000e-01] [5.40071277e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.54531471e-33 7.50000000e-01] [0.00000000e+00 9.05437765e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.083975325772883, -5.1566125400252485e-36, -4.540561759011428e-32], [-6.407740017484753e-36, 4.083975325772882, 3.147518148740038e-17], [4.476341141647055e-33, 6.39791148928441e-17, 5.775613294307316]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.03388824e-32 -2.51694412e-32 -1.93980783e-49] [-1.00677765e-31 2.51694412e-32 5.33924476e-32] [-5.03388824e-32 2.51694412e-32 -1.77974825e-32] [-1.00677765e-31 -6.29236030e-32 -5.33924476e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.52344631e-11 -3.52344631e-11 -1.15193356e-11 6.38335341e-27 -3.91922779e-34 1.23071000e-49] 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.