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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 16:24:59 -67.464227 1.569107 BFGS: 1 16:24:59 -67.567704 1.511565 BFGS: 2 16:24:59 -67.784193 1.383729 BFGS: 3 16:24:59 -67.981110 1.257935 BFGS: 4 16:24:59 -68.158627 1.133185 BFGS: 5 16:25:00 -68.316654 1.008075 BFGS: 6 16:25:00 -68.454896 0.882265 BFGS: 7 16:25:00 -68.573028 0.755259 BFGS: 8 16:25:00 -68.670704 0.626247 BFGS: 9 16:25:00 -68.747642 0.495036 BFGS: 10 16:25:00 -68.803956 0.362765 BFGS: 11 16:25:01 -68.840421 0.232328 BFGS: 12 16:25:01 -68.858732 0.131977 BFGS: 13 16:25:01 -68.863483 0.136065 BFGS: 14 16:25:01 -68.867327 0.118385 BFGS: 15 16:25:01 -68.873377 0.106442 BFGS: 16 16:25:01 -68.875799 0.093691 BFGS: 17 16:25:02 -68.876553 0.068855 BFGS: 18 16:25:02 -68.876683 0.061030 BFGS: 19 16:25:02 -68.876934 0.052046 BFGS: 20 16:25:02 -68.877663 0.057429 BFGS: 21 16:25:02 -68.879750 0.092438 BFGS: 22 16:25:02 -68.882334 0.120513 BFGS: 23 16:25:03 -68.885211 0.146691 BFGS: 24 16:25:03 -68.889091 0.169104 BFGS: 25 16:25:03 -68.894624 0.186780 BFGS: 26 16:25:03 -68.902127 0.200144 BFGS: 27 16:25:03 -68.911674 0.210120 BFGS: 28 16:25:03 -68.923205 0.217635 BFGS: 29 16:25:04 -68.936617 0.223430 BFGS: 30 16:25:04 -68.951824 0.227761 BFGS: 31 16:25:04 -68.968732 0.230879 BFGS: 32 16:25:04 -68.987240 0.233183 BFGS: 33 16:25:04 -69.007245 0.235017 BFGS: 34 16:25:04 -69.028664 0.236605 BFGS: 35 16:25:05 -69.051432 0.244670 BFGS: 36 16:25:05 -69.075500 0.268981 BFGS: 37 16:25:05 -69.100833 0.292589 BFGS: 38 16:25:05 -69.127408 0.315388 BFGS: 39 16:25:05 -69.155183 0.337073 BFGS: 40 16:25:05 -69.184096 0.357613 BFGS: 41 16:25:05 -69.214068 0.376937 BFGS: 42 16:25:06 -69.245022 0.394974 BFGS: 43 16:25:06 -69.276885 0.411836 BFGS: 44 16:25:06 -69.309607 0.428114 BFGS: 45 16:25:06 -69.343155 0.443704 BFGS: 46 16:25:06 -69.377490 0.458324 BFGS: 47 16:25:06 -69.412571 0.471674 BFGS: 48 16:25:06 -69.448343 0.483413 BFGS: 49 16:25:07 -69.484756 0.493455 BFGS: 50 16:25:07 -69.521750 0.501462 BFGS: 51 16:25:07 -69.559252 0.506852 BFGS: 52 16:25:07 -69.597165 0.509180 BFGS: 53 16:25:07 -69.635378 0.508218 BFGS: 54 16:25:07 -69.673769 0.503763 BFGS: 55 16:25:07 -69.712198 0.495612 BFGS: 56 16:25:08 -69.750535 0.483731 BFGS: 57 16:25:08 -69.788646 0.468135 BFGS: 58 16:25:08 -69.826389 0.448866 BFGS: 59 16:25:08 -69.863622 0.426081 BFGS: 60 16:25:08 -69.900202 0.400033 BFGS: 61 16:25:08 -69.935993 0.371091 BFGS: 62 16:25:08 -69.970860 0.339722 BFGS: 63 16:25:09 -70.004679 0.306502 BFGS: 64 16:25:09 -70.037334 0.298411 BFGS: 65 16:25:09 -70.068713 0.293210 BFGS: 66 16:25:09 -70.098699 0.286045 BFGS: 67 16:25:09 -70.127170 0.276791 BFGS: 68 16:25:09 -70.154008 0.265359 BFGS: 69 16:25:10 -70.179095 0.251673 BFGS: 70 16:25:10 -70.202310 0.235678 BFGS: 71 16:25:10 -70.223545 0.217843 BFGS: 72 16:25:10 -70.242749 0.198710 BFGS: 73 16:25:10 -70.259895 0.178328 BFGS: 74 16:25:10 -70.275024 0.158036 BFGS: 75 16:25:10 -70.288259 0.138006 BFGS: 76 16:25:11 -70.299689 0.118060 BFGS: 77 16:25:11 -70.309391 0.098088 BFGS: 78 16:25:11 -70.317420 0.077277 BFGS: 79 16:25:11 -70.323763 0.054525 BFGS: 80 16:25:11 -70.328347 0.028988 BFGS: 81 16:25:11 -70.331087 0.035343 BFGS: 82 16:25:12 -70.332030 0.043589 BFGS: 83 16:25:12 -70.332203 0.040793 BFGS: 84 16:25:12 -70.333267 0.015677 BFGS: 85 16:25:12 -70.333482 0.016063 BFGS: 86 16:25:12 -70.333533 0.014760 BFGS: 87 16:25:13 -70.333572 0.010928 BFGS: 88 16:25:13 -70.333606 0.004221 BFGS: 89 16:25:13 -70.333615 0.000737 BFGS: 90 16:25:13 -70.333616 0.000139 BFGS: 91 16:25:13 -70.333616 0.000029 BFGS: 92 16:25:13 -70.333616 0.000001 BFGS: 93 16:25:14 -70.333616 0.000000 BFGS: 94 16:25:14 -70.333616 0.000000 Minimization converged after 94 steps. Maximum force component: 1.7922789332573784e-09 eV/Angstrom Maximum stress component: 1.1458136464711656e-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] [1.73744391e-47 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.59321888e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.22277361e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.96504028e-52 5.00000000e-01 1.72881258e-33] [5.00000000e-01 1.65695563e-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([[5.0408046821958035, -6.651583689427025e-37, 8.369312942464131e-32], [-3.299644816466465e-36, 5.040804682195795, -9.150176327807506e-17], [1.4713497542623812e-31, -9.408631266640583e-17, 7.129721152142802]]) 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] [ 1.79227893e-09 1.79227893e-09 3.17582397e-10] [-1.79227893e-09 -1.79227893e-09 3.17582397e-10] [-1.79227893e-09 1.79227893e-09 3.17582397e-10] [ 1.79227893e-09 -1.79227893e-09 3.17582397e-10] [-1.79227893e-09 1.79227893e-09 -3.17582397e-10] [ 1.79227893e-09 -1.79227893e-09 -3.17582397e-10] [ 1.79227893e-09 1.79227893e-09 -3.17582397e-10] [-1.79227893e-09 -1.79227893e-09 -3.17582397e-10]] stress = [-1.14581365e-11 -1.14581365e-11 -1.05767033e-11 -5.26983369e-27 1.37185445e-33 4.41812003e-49] energy per atom = -4.395851023544208 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0