element(s): ['Co', 'Fe'] AFLOW prototype label: A3B13_tP16_123_abc_defr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8815', '1.0369974', '0.24406433', '0.24609539'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0.24406433 0.24406433 0.24609539]] spacegroup = 123 cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]] ========================================= Step Time Energy fmax BFGS: 0 18:09:54 -67.464227 1.5691 BFGS: 1 18:09:54 -67.567704 1.5116 BFGS: 2 18:09:54 -67.784193 1.3837 BFGS: 3 18:09:54 -67.981110 1.2579 BFGS: 4 18:09:54 -68.158627 1.1332 BFGS: 5 18:09:54 -68.316654 1.0081 BFGS: 6 18:09:54 -68.454896 0.8823 BFGS: 7 18:09:54 -68.573028 0.7553 BFGS: 8 18:09:54 -68.670704 0.6262 BFGS: 9 18:09:54 -68.747642 0.4950 BFGS: 10 18:09:54 -68.803956 0.3628 BFGS: 11 18:09:54 -68.840421 0.2323 BFGS: 12 18:09:54 -68.858732 0.1320 BFGS: 13 18:09:54 -68.863483 0.1361 BFGS: 14 18:09:54 -68.867327 0.1184 BFGS: 15 18:09:54 -68.873377 0.1064 BFGS: 16 18:09:54 -68.875799 0.0937 BFGS: 17 18:09:54 -68.876553 0.0689 BFGS: 18 18:09:54 -68.876683 0.0610 BFGS: 19 18:09:54 -68.876934 0.0520 BFGS: 20 18:09:54 -68.877663 0.0574 BFGS: 21 18:09:54 -68.879750 0.0924 BFGS: 22 18:09:54 -68.882334 0.1205 BFGS: 23 18:09:54 -68.885211 0.1467 BFGS: 24 18:09:54 -68.889091 0.1691 BFGS: 25 18:09:54 -68.894624 0.1868 BFGS: 26 18:09:54 -68.902127 0.2001 BFGS: 27 18:09:54 -68.911674 0.2101 BFGS: 28 18:09:54 -68.923205 0.2176 BFGS: 29 18:09:54 -68.936617 0.2234 BFGS: 30 18:09:54 -68.951824 0.2278 BFGS: 31 18:09:54 -68.968732 0.2309 BFGS: 32 18:09:54 -68.987240 0.2332 BFGS: 33 18:09:54 -69.007245 0.2350 BFGS: 34 18:09:54 -69.028664 0.2366 BFGS: 35 18:09:54 -69.051432 0.2447 BFGS: 36 18:09:54 -69.075500 0.2690 BFGS: 37 18:09:54 -69.100833 0.2926 BFGS: 38 18:09:54 -69.127408 0.3154 BFGS: 39 18:09:54 -69.155183 0.3371 BFGS: 40 18:09:54 -69.184096 0.3576 BFGS: 41 18:09:54 -69.214068 0.3769 BFGS: 42 18:09:54 -69.245022 0.3950 BFGS: 43 18:09:54 -69.276885 0.4118 BFGS: 44 18:09:54 -69.309607 0.4281 BFGS: 45 18:09:54 -69.343155 0.4437 BFGS: 46 18:09:54 -69.377490 0.4583 BFGS: 47 18:09:54 -69.412571 0.4717 BFGS: 48 18:09:54 -69.448343 0.4834 BFGS: 49 18:09:54 -69.484756 0.4935 BFGS: 50 18:09:54 -69.521750 0.5015 BFGS: 51 18:09:54 -69.559252 0.5069 BFGS: 52 18:09:54 -69.597165 0.5092 BFGS: 53 18:09:54 -69.635378 0.5082 BFGS: 54 18:09:54 -69.673769 0.5038 BFGS: 55 18:09:54 -69.712198 0.4956 BFGS: 56 18:09:54 -69.750535 0.4837 BFGS: 57 18:09:54 -69.788646 0.4681 BFGS: 58 18:09:54 -69.826389 0.4489 BFGS: 59 18:09:54 -69.863622 0.4261 BFGS: 60 18:09:54 -69.900202 0.4000 BFGS: 61 18:09:54 -69.935993 0.3711 BFGS: 62 18:09:54 -69.970860 0.3397 BFGS: 63 18:09:54 -70.004679 0.3065 BFGS: 64 18:09:54 -70.037334 0.2984 BFGS: 65 18:09:54 -70.068713 0.2932 BFGS: 66 18:09:54 -70.098699 0.2860 BFGS: 67 18:09:54 -70.127170 0.2768 BFGS: 68 18:09:54 -70.154008 0.2654 BFGS: 69 18:09:54 -70.179095 0.2517 BFGS: 70 18:09:54 -70.202310 0.2357 BFGS: 71 18:09:54 -70.223545 0.2178 BFGS: 72 18:09:54 -70.242749 0.1987 BFGS: 73 18:09:54 -70.259895 0.1783 BFGS: 74 18:09:54 -70.275024 0.1580 BFGS: 75 18:09:54 -70.288259 0.1380 BFGS: 76 18:09:54 -70.299689 0.1181 BFGS: 77 18:09:54 -70.309391 0.0981 BFGS: 78 18:09:54 -70.317420 0.0773 BFGS: 79 18:09:54 -70.323763 0.0545 BFGS: 80 18:09:54 -70.328347 0.0290 BFGS: 81 18:09:54 -70.331087 0.0353 BFGS: 82 18:09:54 -70.332030 0.0436 BFGS: 83 18:09:54 -70.332203 0.0408 BFGS: 84 18:09:54 -70.333267 0.0157 BFGS: 85 18:09:54 -70.333482 0.0161 BFGS: 86 18:09:54 -70.333533 0.0148 BFGS: 87 18:09:54 -70.333572 0.0109 BFGS: 88 18:09:54 -70.333606 0.0042 BFGS: 89 18:09:54 -70.333615 0.0007 BFGS: 90 18:09:54 -70.333616 0.0001 BFGS: 91 18:09:54 -70.333616 0.0000 BFGS: 92 18:09:54 -70.333616 0.0000 BFGS: 93 18:09:54 -70.333616 0.0000 BFGS: 94 18:09:55 -70.333616 0.0000 Minimization converged after 94 steps. Maximum force component: 1.7922819291519284e-09 eV/Angstrom Maximum stress component: 1.1458193917211008e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.60131711e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.64406292e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.10707171e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.62782254e-53 0.00000000e+00] [2.50121759e-01 2.50121759e-01 2.49815577e-01] [7.49878241e-01 7.49878241e-01 2.49815577e-01] [7.49878241e-01 2.50121759e-01 2.49815577e-01] [2.50121759e-01 7.49878241e-01 2.49815577e-01] [7.49878241e-01 2.50121759e-01 7.50184423e-01] [2.50121759e-01 7.49878241e-01 7.50184423e-01] [2.50121759e-01 2.50121759e-01 7.50184423e-01] [7.49878241e-01 7.49878241e-01 7.50184423e-01]] cellpar = Cell([[5.04080468220133, 2.7779376021235234e-36, 2.20071792274627e-31], [6.363090600117687e-36, 5.040804682201345, 1.6515807979300477e-17], [-6.075066486756853e-32, 5.360188502166104e-18, 7.12972115215143]]) 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] [ 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] [ 1.79228193e-09 1.79228193e-09 3.17578933e-10] [-1.79228193e-09 -1.79228193e-09 3.17578933e-10] [-1.79228193e-09 1.79228193e-09 3.17578933e-10] [ 1.79228193e-09 -1.79228193e-09 3.17578933e-10] [-1.79228193e-09 1.79228193e-09 -3.17578933e-10] [ 1.79228193e-09 -1.79228193e-09 -3.17578933e-10] [ 1.79228193e-09 1.79228193e-09 -3.17578933e-10] [-1.79228193e-09 -1.79228193e-09 -3.17578933e-10]] stress = [-1.14581939e-11 -1.14581939e-11 -1.05767399e-11 -4.34666942e-27 8.26591156e-44 3.44722379e-59] energy per atom = -4.395851023544096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0