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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 ==== 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 16:23:50 -27.128536 2.925891 BFGS: 1 16:23:51 -27.437266 2.815166 BFGS: 2 16:23:51 -27.786613 2.668103 BFGS: 3 16:23:52 -28.113332 2.505158 BFGS: 4 16:23:52 -28.416292 2.326420 BFGS: 5 16:23:53 -28.694287 2.131765 BFGS: 6 16:23:53 -28.946035 1.921143 BFGS: 7 16:23:53 -29.170245 1.695581 BFGS: 8 16:23:54 -29.365632 1.455404 BFGS: 9 16:23:54 -29.531236 1.210177 BFGS: 10 16:23:55 -29.666923 0.964746 BFGS: 11 16:23:55 -29.772602 0.718901 BFGS: 12 16:23:56 -29.848164 0.472525 BFGS: 13 16:23:56 -29.893469 0.225391 BFGS: 14 16:23:56 -29.908295 0.049313 BFGS: 15 16:23:57 -29.908339 0.049494 BFGS: 16 16:23:57 -29.911907 0.065750 BFGS: 17 16:23:58 -29.916426 0.081448 BFGS: 18 16:23:58 -29.921879 0.096783 BFGS: 19 16:23:59 -29.928247 0.111792 BFGS: 20 16:23:59 -29.935513 0.126478 BFGS: 21 16:23:59 -29.943656 0.140847 BFGS: 22 16:24:00 -29.952658 0.154915 BFGS: 23 16:24:01 -29.962500 0.168664 BFGS: 24 16:24:01 -29.973162 0.182090 BFGS: 25 16:24:02 -29.984623 0.195190 BFGS: 26 16:24:02 -29.996862 0.207961 BFGS: 27 16:24:03 -30.009868 0.220870 BFGS: 28 16:24:03 -30.023641 0.233976 BFGS: 29 16:24:03 -30.038188 0.247233 BFGS: 30 16:24:04 -30.053514 0.260643 BFGS: 31 16:24:04 -30.069629 0.274253 BFGS: 32 16:24:05 -30.086537 0.288031 BFGS: 33 16:24:06 -30.104063 0.289938 BFGS: 34 16:24:06 -30.121228 0.265563 BFGS: 35 16:24:07 -30.136853 0.218286 BFGS: 36 16:24:07 -30.149591 0.149833 BFGS: 37 16:24:08 -30.157971 0.063050 BFGS: 38 16:24:08 -30.160285 0.022229 BFGS: 39 16:24:09 -30.160362 0.002830 BFGS: 40 16:24:09 -30.160363 0.000049 BFGS: 41 16:24:10 -30.160363 0.000002 BFGS: 42 16:24:11 -30.160363 0.000000 Minimization converged after 42 steps. Maximum force component: 1.5737263791824046e-30 eV/Angstrom Maximum stress component: 1.0177201279539609e-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] [2.12544674e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 6.00730067e-33 7.50000000e-01] [3.33472176e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.103657309906916, 5.2896280699664006e-36, 4.6827631221689745e-32], [8.970378132631892e-37, 4.103657309906919, -9.246619957662657e-17], [1.3418311925023718e-32, -1.42398995052016e-16, 5.803447823027122]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.32315877e-63 5.05814816e-32 5.72264138e-31] [ 3.63864515e-63 -5.05814816e-32 1.57372638e-30] [-6.61584913e-64 -5.05814816e-32 -2.86132069e-31] [ 1.65394570e-63 5.05814816e-32 7.15330172e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [6.32765217e-12 6.32765217e-12 1.01772013e-11 2.96626669e-27 2.58781540e-34 9.11209456e-50] energy per atom = -3.7700454033915705 =============================================== 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.