element(s): ['Co', 'Fe'] AFLOW prototype label: A5B11_tP16_123_aef_bcdr 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: ['5.8237', '1.0293284', '0.24731855', '0.24663768'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24731855 0.24731855 0.24663768]] spacegroup = 123 cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]] ========================================= Step Time Energy fmax BFGS: 0 18:14:09 -27.287279 1.0975 BFGS: 1 18:14:10 -27.339145 1.0804 BFGS: 2 18:14:10 -27.496846 1.0220 BFGS: 3 18:14:10 -27.642677 0.9578 BFGS: 4 18:14:11 -27.775993 0.8875 BFGS: 5 18:14:11 -27.896225 0.8109 BFGS: 6 18:14:11 -28.002904 0.7279 BFGS: 7 18:14:12 -28.095646 0.6382 BFGS: 8 18:14:12 -28.174149 0.5417 BFGS: 9 18:14:12 -28.238179 0.4384 BFGS: 10 18:14:13 -28.287572 0.3282 BFGS: 11 18:14:13 -28.322242 0.2112 BFGS: 12 18:14:14 -28.342253 0.1813 BFGS: 13 18:14:14 -28.348591 0.1296 BFGS: 14 18:14:14 -28.351632 0.1248 BFGS: 15 18:14:15 -28.354278 0.1087 BFGS: 16 18:14:15 -28.354675 0.0937 BFGS: 17 18:14:16 -28.355035 0.0820 BFGS: 18 18:14:16 -28.355950 0.0710 BFGS: 19 18:14:16 -28.358557 0.1105 BFGS: 20 18:14:17 -28.362048 0.1439 BFGS: 21 18:14:17 -28.366053 0.1731 BFGS: 22 18:14:17 -28.370269 0.2009 BFGS: 23 18:14:17 -28.374227 0.2294 BFGS: 24 18:14:18 -28.377583 0.2596 BFGS: 25 18:14:18 -28.387516 0.2778 BFGS: 26 18:14:18 -28.398458 0.2938 BFGS: 27 18:14:19 -28.420500 0.2309 BFGS: 28 18:14:19 -28.445893 0.1854 BFGS: 29 18:14:19 -28.469963 0.1838 BFGS: 30 18:14:20 -28.493580 0.2455 BFGS: 31 18:14:20 -28.515750 0.3007 BFGS: 32 18:14:20 -28.537310 0.3523 BFGS: 33 18:14:21 -28.558611 0.4017 BFGS: 34 18:14:21 -28.579786 0.4498 BFGS: 35 18:14:21 -28.600874 0.4971 BFGS: 36 18:14:22 -28.621878 0.5435 BFGS: 37 18:14:22 -28.642783 0.5893 BFGS: 38 18:14:23 -28.663561 0.6345 BFGS: 39 18:14:23 -28.684184 0.6790 BFGS: 40 18:14:23 -28.704613 0.7227 BFGS: 41 18:14:24 -28.724813 0.7658 BFGS: 42 18:14:24 -28.744743 0.8080 BFGS: 43 18:14:24 -28.764363 0.8493 BFGS: 44 18:14:25 -28.783637 0.8897 BFGS: 45 18:14:25 -28.802530 0.9290 BFGS: 46 18:14:26 -28.821012 0.9671 BFGS: 47 18:14:26 -28.839058 1.0040 BFGS: 48 18:14:27 -28.856654 1.0395 BFGS: 49 18:14:27 -28.873794 1.0735 BFGS: 50 18:14:27 -28.890486 1.1058 BFGS: 51 18:14:28 -28.906754 1.1363 BFGS: 52 18:14:28 -28.922636 1.1646 BFGS: 53 18:14:29 -28.938194 1.1908 BFGS: 54 18:14:29 -28.953508 1.2144 BFGS: 55 18:14:30 -28.968681 1.2353 BFGS: 56 18:14:30 -28.983839 1.2533 BFGS: 57 18:14:31 -28.999125 1.2681 BFGS: 58 18:14:31 -29.014700 1.2795 BFGS: 59 18:14:32 -29.030738 1.2873 BFGS: 60 18:14:32 -29.047412 1.2914 BFGS: 61 18:14:33 -29.064895 1.2915 BFGS: 62 18:14:33 -29.083352 1.2876 BFGS: 63 18:14:33 -29.102931 1.2798 BFGS: 64 18:14:34 -29.123758 1.2679 BFGS: 65 18:14:34 -29.145938 1.2520 BFGS: 66 18:14:35 -29.169549 1.2321 BFGS: 67 18:14:35 -29.194650 1.2083 BFGS: 68 18:14:35 -29.221272 1.1805 BFGS: 69 18:14:36 -29.249424 1.1489 BFGS: 70 18:14:36 -29.279086 1.1135 BFGS: 71 18:14:37 -29.310211 1.0744 BFGS: 72 18:14:37 -29.342711 1.0318 BFGS: 73 18:14:37 -29.376465 0.9858 BFGS: 74 18:14:38 -29.411304 0.9365 BFGS: 75 18:14:38 -29.447017 0.8842 BFGS: 76 18:14:39 -29.483340 0.8288 BFGS: 77 18:14:39 -29.519957 0.7708 BFGS: 78 18:14:40 -29.556501 0.7184 BFGS: 79 18:14:40 -29.592554 0.6700 BFGS: 80 18:14:40 -29.627652 0.6171 BFGS: 81 18:14:41 -29.661294 0.5598 BFGS: 82 18:14:41 -29.692945 0.4985 BFGS: 83 18:14:41 -29.722043 0.4330 BFGS: 84 18:14:42 -29.748002 0.3636 BFGS: 85 18:14:42 -29.770204 0.2901 BFGS: 86 18:14:42 -29.787981 0.2122 BFGS: 87 18:14:43 -29.800551 0.1287 BFGS: 88 18:14:43 -29.806734 0.0351 BFGS: 89 18:14:44 -29.807105 0.0120 BFGS: 90 18:14:44 -29.807235 0.0109 BFGS: 91 18:14:44 -29.807369 0.0056 BFGS: 92 18:14:45 -29.807387 0.0018 BFGS: 93 18:14:45 -29.807388 0.0008 BFGS: 94 18:14:45 -29.807388 0.0005 BFGS: 95 18:14:46 -29.807388 0.0002 BFGS: 96 18:14:46 -29.807388 0.0001 BFGS: 97 18:14:46 -29.807388 0.0000 BFGS: 98 18:14:47 -29.807388 0.0000 BFGS: 99 18:14:47 -29.807388 0.0000 BFGS: 100 18:14:47 -29.807388 0.0000 Minimization converged after 100 steps. Maximum force component: 8.873781250822251e-11 eV/Angstrom Maximum stress component: 9.52371228953547e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.46357294e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.83204770e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 3.08822140e-48] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.17314262e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.49710208e-01 2.49710208e-01 2.49536213e-01] [7.50289792e-01 7.50289792e-01 2.49536213e-01] [7.50289792e-01 2.49710208e-01 2.49536213e-01] [2.49710208e-01 7.50289792e-01 2.49536213e-01] [7.50289792e-01 2.49710208e-01 7.50463787e-01] [2.49710208e-01 7.50289792e-01 7.50463787e-01] [2.49710208e-01 2.49710208e-01 7.50463787e-01] [7.50289792e-01 7.50289792e-01 7.50463787e-01]] cellpar = Cell([[5.014950601106865, 9.401258158009255e-37, 2.3739263943984005e-31], [-1.1227893523611011e-36, 5.01495060110688, -2.6852957920622e-17], [6.506958813251655e-32, -3.993272622207079e-17, 7.089934831559551]]) 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] [ 8.87378125e-11 8.87378125e-11 3.88346831e-12] [-8.87378125e-11 -8.87378125e-11 3.88346831e-12] [-8.87378125e-11 8.87378125e-11 3.88346831e-12] [ 8.87378125e-11 -8.87378125e-11 3.88346831e-12] [-8.87378125e-11 8.87378125e-11 -3.88346831e-12] [ 8.87378125e-11 -8.87378125e-11 -3.88346831e-12] [ 8.87378125e-11 8.87378125e-11 -3.88346831e-12] [-8.87378125e-11 -8.87378125e-11 -3.88346831e-12]] stress = [-5.15915877e-12 -5.15915877e-12 9.52371229e-12 -1.41467827e-27 2.22049563e-43 -4.08004700e-59] energy per atom = -1.8629617737974375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0