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 15:44:18 -27.287279 1.097534 BFGS: 1 15:44:19 -27.339145 1.080390 BFGS: 2 15:44:19 -27.496846 1.021987 BFGS: 3 15:44:19 -27.642677 0.957787 BFGS: 4 15:44:19 -27.775993 0.887505 BFGS: 5 15:44:20 -27.896225 0.810927 BFGS: 6 15:44:20 -28.002904 0.727874 BFGS: 7 15:44:20 -28.095646 0.638171 BFGS: 8 15:44:20 -28.174149 0.541690 BFGS: 9 15:44:21 -28.238179 0.438356 BFGS: 10 15:44:21 -28.287572 0.328159 BFGS: 11 15:44:21 -28.322242 0.211214 BFGS: 12 15:44:21 -28.342253 0.181303 BFGS: 13 15:44:22 -28.348591 0.129610 BFGS: 14 15:44:22 -28.351632 0.124761 BFGS: 15 15:44:22 -28.354278 0.108697 BFGS: 16 15:44:22 -28.354675 0.093713 BFGS: 17 15:44:22 -28.355035 0.081981 BFGS: 18 15:44:23 -28.355950 0.071043 BFGS: 19 15:44:23 -28.358557 0.110458 BFGS: 20 15:44:23 -28.362048 0.143942 BFGS: 21 15:44:24 -28.366053 0.173088 BFGS: 22 15:44:24 -28.370269 0.200936 BFGS: 23 15:44:24 -28.374227 0.229405 BFGS: 24 15:44:24 -28.377583 0.259648 BFGS: 25 15:44:24 -28.387516 0.277796 BFGS: 26 15:44:25 -28.398458 0.293823 BFGS: 27 15:44:25 -28.420500 0.230879 BFGS: 28 15:44:25 -28.445893 0.185386 BFGS: 29 15:44:25 -28.469963 0.183824 BFGS: 30 15:44:26 -28.493580 0.245460 BFGS: 31 15:44:26 -28.515750 0.300708 BFGS: 32 15:44:26 -28.537310 0.352269 BFGS: 33 15:44:26 -28.558611 0.401698 BFGS: 34 15:44:27 -28.579786 0.449829 BFGS: 35 15:44:27 -28.600874 0.497051 BFGS: 36 15:44:27 -28.621878 0.543533 BFGS: 37 15:44:27 -28.642783 0.589340 BFGS: 38 15:44:27 -28.663561 0.634489 BFGS: 39 15:44:28 -28.684184 0.678966 BFGS: 40 15:44:28 -28.704613 0.722740 BFGS: 41 15:44:28 -28.724813 0.765761 BFGS: 42 15:44:28 -28.744743 0.807972 BFGS: 43 15:44:29 -28.764363 0.849301 BFGS: 44 15:44:29 -28.783637 0.889668 BFGS: 45 15:44:29 -28.802530 0.928982 BFGS: 46 15:44:29 -28.821012 0.967142 BFGS: 47 15:44:30 -28.839058 1.004036 BFGS: 48 15:44:30 -28.856654 1.039540 BFGS: 49 15:44:30 -28.873794 1.073517 BFGS: 50 15:44:30 -28.890486 1.105820 BFGS: 51 15:44:31 -28.906754 1.136268 BFGS: 52 15:44:31 -28.922636 1.164649 BFGS: 53 15:44:31 -28.938194 1.190771 BFGS: 54 15:44:31 -28.953508 1.214413 BFGS: 55 15:44:31 -28.968681 1.235331 BFGS: 56 15:44:32 -28.983839 1.253292 BFGS: 57 15:44:32 -28.999125 1.268078 BFGS: 58 15:44:32 -29.014700 1.279479 BFGS: 59 15:44:32 -29.030738 1.287298 BFGS: 60 15:44:33 -29.047412 1.291356 BFGS: 61 15:44:33 -29.064895 1.291501 BFGS: 62 15:44:33 -29.083352 1.287637 BFGS: 63 15:44:33 -29.102931 1.279787 BFGS: 64 15:44:34 -29.123758 1.267924 BFGS: 65 15:44:34 -29.145938 1.252036 BFGS: 66 15:44:34 -29.169549 1.232141 BFGS: 67 15:44:34 -29.194650 1.208274 BFGS: 68 15:44:34 -29.221272 1.180492 BFGS: 69 15:44:35 -29.249424 1.148866 BFGS: 70 15:44:35 -29.279086 1.113480 BFGS: 71 15:44:35 -29.310211 1.074433 BFGS: 72 15:44:35 -29.342711 1.031840 BFGS: 73 15:44:36 -29.376465 0.985828 BFGS: 74 15:44:36 -29.411304 0.936546 BFGS: 75 15:44:36 -29.447017 0.884153 BFGS: 76 15:44:36 -29.483340 0.828828 BFGS: 77 15:44:37 -29.519957 0.770765 BFGS: 78 15:44:37 -29.556501 0.718415 BFGS: 79 15:44:37 -29.592554 0.669965 BFGS: 80 15:44:37 -29.627652 0.617055 BFGS: 81 15:44:38 -29.661294 0.559833 BFGS: 82 15:44:38 -29.692945 0.498455 BFGS: 83 15:44:38 -29.722043 0.433039 BFGS: 84 15:44:38 -29.748002 0.363634 BFGS: 85 15:44:38 -29.770204 0.290142 BFGS: 86 15:44:39 -29.787981 0.212202 BFGS: 87 15:44:39 -29.800551 0.128663 BFGS: 88 15:44:39 -29.806734 0.035146 BFGS: 89 15:44:39 -29.807105 0.012022 BFGS: 90 15:44:40 -29.807235 0.010886 BFGS: 91 15:44:40 -29.807369 0.005571 BFGS: 92 15:44:40 -29.807387 0.001805 BFGS: 93 15:44:40 -29.807388 0.000822 BFGS: 94 15:44:41 -29.807388 0.000515 BFGS: 95 15:44:41 -29.807388 0.000195 BFGS: 96 15:44:41 -29.807388 0.000055 BFGS: 97 15:44:41 -29.807388 0.000007 BFGS: 98 15:44:42 -29.807388 0.000001 BFGS: 99 15:44:42 -29.807388 0.000000 BFGS: 100 15:44:42 -29.807388 0.000000 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