element(s): ['Fe', 'Ti'] AFLOW prototype label: A2B_oC24_63_acg_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0729', '1.7268821', '1.6082911', '0.83414724', '0.33486069', '0.060698188', '0.75214904', '0.58621228'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.83414724 0.25 ] [0.25214904 0.08621228 0.25 ] [0. 0.33486069 0.06069819]] spacegroup = 63 cell = [[5.0729, 0, 0], [0, 8.7603, 0], [0, 0, 8.1587]] ========================================= Step Time Energy fmax BFGS: 0 16:05:26 -106.025343 2.163798 BFGS: 1 16:05:26 -106.249075 2.134746 BFGS: 2 16:05:27 -106.583973 2.083778 BFGS: 3 16:05:27 -106.895185 2.029201 BFGS: 4 16:05:28 -107.188094 1.972002 BFGS: 5 16:05:29 -107.466366 1.912831 BFGS: 6 16:05:30 -107.732544 1.852114 BFGS: 7 16:05:30 -107.988389 1.790128 BFGS: 8 16:05:31 -108.235104 1.727039 BFGS: 9 16:05:32 -108.473469 1.668495 BFGS: 10 16:05:33 -108.703947 1.611819 BFGS: 11 16:05:33 -108.926753 1.552365 BFGS: 12 16:05:34 -109.141905 1.490192 BFGS: 13 16:05:34 -109.349266 1.425346 BFGS: 14 16:05:35 -109.548580 1.357857 BFGS: 15 16:05:35 -109.739496 1.287745 BFGS: 16 16:05:36 -109.921588 1.215024 BFGS: 17 16:05:36 -110.094380 1.139700 BFGS: 18 16:05:37 -110.257356 1.061774 BFGS: 19 16:05:37 -110.409977 0.981243 BFGS: 20 16:05:38 -110.551685 0.898101 BFGS: 21 16:05:38 -110.681917 0.812339 BFGS: 22 16:05:39 -110.800107 0.723945 BFGS: 23 16:05:39 -110.905690 0.633887 BFGS: 24 16:05:40 -110.998104 0.547269 BFGS: 25 16:05:41 -111.076795 0.458401 BFGS: 26 16:05:41 -111.141213 0.367217 BFGS: 27 16:05:42 -111.190814 0.273670 BFGS: 28 16:05:43 -111.225064 0.177750 BFGS: 29 16:05:43 -111.243445 0.079544 BFGS: 30 16:05:44 -111.246716 0.036454 BFGS: 31 16:05:44 -111.246832 0.035393 BFGS: 32 16:05:44 -111.247382 0.027288 BFGS: 33 16:05:45 -111.247442 0.026368 BFGS: 34 16:05:45 -111.247835 0.020022 BFGS: 35 16:05:46 -111.247923 0.018988 BFGS: 36 16:05:46 -111.247998 0.018273 BFGS: 37 16:05:46 -111.248064 0.017036 BFGS: 38 16:05:47 -111.248143 0.014376 BFGS: 39 16:05:47 -111.248197 0.011617 BFGS: 40 16:05:48 -111.248243 0.017359 BFGS: 41 16:05:48 -111.248302 0.020813 BFGS: 42 16:05:49 -111.248376 0.018473 BFGS: 43 16:05:49 -111.248429 0.009814 BFGS: 44 16:05:49 -111.248445 0.003209 BFGS: 45 16:05:50 -111.248448 0.002199 BFGS: 46 16:05:50 -111.248449 0.001522 BFGS: 47 16:05:51 -111.248450 0.000789 BFGS: 48 16:05:51 -111.248450 0.000416 BFGS: 49 16:05:51 -111.248450 0.000340 BFGS: 50 16:05:52 -111.248450 0.000321 BFGS: 51 16:05:52 -111.248450 0.000305 BFGS: 52 16:05:53 -111.248450 0.000287 BFGS: 53 16:05:53 -111.248450 0.000270 BFGS: 54 16:05:53 -111.248450 0.000247 BFGS: 55 16:05:54 -111.248450 0.000221 BFGS: 56 16:05:54 -111.248450 0.000200 BFGS: 57 16:05:54 -111.248450 0.000137 BFGS: 58 16:05:55 -111.248450 0.000052 BFGS: 59 16:05:55 -111.248450 0.000007 BFGS: 60 16:05:56 -111.248450 0.000001 BFGS: 61 16:05:56 -111.248450 0.000000 BFGS: 62 16:05:56 -111.248450 0.000000 BFGS: 63 16:05:57 -111.248450 0.000000 Minimization converged after 63 steps. Maximum force component: 4.4747910064868446e-09 eV/Angstrom Maximum stress component: 2.1005632843394202e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] 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 8.28667047e-01 2.50000000e-01] [0.00000000e+00 1.71332953e-01 7.50000000e-01] [5.00000000e-01 3.28667047e-01 2.50000000e-01] [5.00000000e-01 6.71332953e-01 7.50000000e-01] [2.56999429e-01 8.56664763e-02 2.50000000e-01] [7.43000571e-01 9.14333524e-01 7.50000000e-01] [7.43000571e-01 8.56664763e-02 2.50000000e-01] [2.56999429e-01 9.14333524e-01 7.50000000e-01] [7.56999429e-01 5.85666476e-01 2.50000000e-01] [2.43000571e-01 4.14333524e-01 7.50000000e-01] [2.43000571e-01 5.85666476e-01 2.50000000e-01] [7.56999429e-01 4.14333524e-01 7.50000000e-01] [0.00000000e+00 3.33333333e-01 6.25964042e-02] [0.00000000e+00 6.66666667e-01 5.62596404e-01] [1.08319394e-36 3.33333333e-01 4.37403596e-01] [1.80621480e-36 6.66666667e-01 9.37403596e-01] [5.00000000e-01 8.33333333e-01 6.25964042e-02] [5.00000000e-01 1.66666667e-01 5.62596404e-01] [5.00000000e-01 8.33333333e-01 4.37403596e-01] [5.00000000e-01 1.66666667e-01 9.37403596e-01]] cellpar = Cell([[4.757056575263526, 2.4028803492579095e-37, 0.0], [-1.3589073887920898e-36, 8.239463680622176, 0.0], [0.0, 0.0, 7.699128325337412]]) 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] [-6.19598735e-46 3.75681324e-09 0.00000000e+00] [ 6.19598735e-46 -3.75681324e-09 -1.89798167e-31] [-6.19598735e-46 3.75681324e-09 0.00000000e+00] [ 6.19598735e-46 -3.75681324e-09 -3.79596334e-31] [ 4.47479101e-09 -2.03605752e-09 0.00000000e+00] [-4.47479101e-09 2.03605752e-09 1.89798167e-31] [-4.47479101e-09 -2.03605752e-09 -3.79596334e-31] [ 4.47479101e-09 2.03605752e-09 0.00000000e+00] [ 4.47479101e-09 -2.03605752e-09 0.00000000e+00] [-4.47479101e-09 2.03605752e-09 0.00000000e+00] [-4.47479101e-09 -2.03605752e-09 -3.79596334e-31] [ 4.47479101e-09 2.03605752e-09 9.48990834e-32] [-3.66470308e-32 1.64688435e-09 -1.67618465e-09] [ 1.46588123e-32 -1.64688435e-09 -1.67618465e-09] [-2.71615168e-46 1.64688435e-09 1.67618465e-09] [ 2.71615168e-46 -1.64688435e-09 1.67618465e-09] [-2.71615168e-46 1.64688435e-09 -1.67618465e-09] [ 2.71615168e-46 -1.64688435e-09 -1.67618465e-09] [-2.71615168e-46 1.64688435e-09 1.67618465e-09] [ 2.71615168e-46 -1.64688435e-09 1.67618465e-09]] stress = [ 1.55027576e-10 -2.10056328e-10 3.50047998e-11 0.00000000e+00 0.00000000e+00 -6.28945762e-34] energy per atom = -4.635352104058481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.