element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:37:21 -43.109260 0.9494 BFGS: 1 17:37:21 -43.203457 0.9498 BFGS: 2 17:37:22 -43.400089 0.9172 BFGS: 3 17:37:22 -43.491984 0.8626 BFGS: 4 17:37:22 -43.572558 0.8099 BFGS: 5 17:37:22 -43.662819 0.7622 BFGS: 6 17:37:23 -43.761137 0.7178 BFGS: 7 17:37:23 -43.864247 0.7424 BFGS: 8 17:37:23 -43.969359 0.7525 BFGS: 9 17:37:23 -44.074170 0.7440 BFGS: 10 17:37:23 -44.176790 0.7213 BFGS: 11 17:37:24 -44.275685 0.6879 BFGS: 12 17:37:24 -44.369626 0.6460 BFGS: 13 17:37:24 -44.457620 0.5974 BFGS: 14 17:37:24 -44.538848 0.5432 BFGS: 15 17:37:25 -44.612607 0.4840 BFGS: 16 17:37:25 -44.678269 0.4238 BFGS: 17 17:37:25 -44.735255 0.3730 BFGS: 18 17:37:25 -44.783020 0.3168 BFGS: 19 17:37:26 -44.821065 0.2552 BFGS: 20 17:37:26 -44.848979 0.1887 BFGS: 21 17:37:26 -44.866619 0.1294 BFGS: 22 17:37:26 -44.874722 0.1804 BFGS: 23 17:37:26 -44.879701 0.1908 BFGS: 24 17:37:27 -44.903016 0.1986 BFGS: 25 17:37:27 -44.925247 0.2365 BFGS: 26 17:37:27 -44.950517 0.2524 BFGS: 27 17:37:27 -44.972342 0.2272 BFGS: 28 17:37:28 -44.995979 0.2384 BFGS: 29 17:37:28 -45.021024 0.2254 BFGS: 30 17:37:28 -45.040734 0.2071 BFGS: 31 17:37:28 -45.057294 0.1478 BFGS: 32 17:37:29 -45.062298 0.0780 BFGS: 33 17:37:29 -45.064676 0.0447 BFGS: 34 17:37:29 -45.065586 0.0394 BFGS: 35 17:37:29 -45.065909 0.0281 BFGS: 36 17:37:30 -45.066066 0.0308 BFGS: 37 17:37:30 -45.066169 0.0299 BFGS: 38 17:37:30 -45.066228 0.0262 BFGS: 39 17:37:31 -45.066263 0.0226 BFGS: 40 17:37:31 -45.066305 0.0186 BFGS: 41 17:37:31 -45.066377 0.0132 BFGS: 42 17:37:31 -45.066484 0.0108 BFGS: 43 17:37:31 -45.066593 0.0135 BFGS: 44 17:37:32 -45.066653 0.0111 BFGS: 45 17:37:32 -45.066670 0.0058 BFGS: 46 17:37:32 -45.066674 0.0020 BFGS: 47 17:37:33 -45.066674 0.0003 BFGS: 48 17:37:33 -45.066674 0.0001 BFGS: 49 17:37:34 -45.066674 0.0000 BFGS: 50 17:37:34 -45.066674 0.0000 BFGS: 51 17:37:35 -45.066674 0.0000 BFGS: 52 17:37:35 -45.066674 0.0000 BFGS: 53 17:37:36 -45.066674 0.0000 BFGS: 54 17:37:36 -45.066674 0.0000 Minimization converged after 54 steps. Maximum force component: 2.064496790481121e-09 eV/Angstrom Maximum stress component: 1.5608542086722856e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.02276113e-01 4.02276113e-01 0.00000000e+00] [5.97723887e-01 5.97723887e-01 6.66830617e-33] [9.77238875e-02 9.02276113e-01 5.00000000e-01] [9.02276113e-01 9.77238875e-02 5.00000000e-01] [4.82140178e-01 1.36780461e-01 0.00000000e+00] [5.17859822e-01 8.63219539e-01 2.00049185e-33] [3.63219539e-01 9.82140178e-01 5.00000000e-01] [6.36780461e-01 1.78598219e-02 5.00000000e-01] [1.78598219e-02 6.36780461e-01 5.00000000e-01] [9.82140178e-01 3.63219539e-01 5.00000000e-01] [1.36780461e-01 4.82140178e-01 0.00000000e+00] [8.63219539e-01 5.17859822e-01 2.33390716e-33] [7.60430336e-01 3.78589202e-02 0.00000000e+00] [2.39569664e-01 9.62141080e-01 6.66830617e-34] [4.62141080e-01 2.60430336e-01 5.00000000e-01] [5.37858920e-01 7.39569664e-01 5.00000000e-01] [7.39569664e-01 5.37858920e-01 5.00000000e-01] [2.60430336e-01 4.62141080e-01 5.00000000e-01] [3.78589202e-02 7.60430336e-01 4.66781432e-33] [9.62141080e-01 2.39569664e-01 0.00000000e+00] [2.10505738e-01 2.10505738e-01 2.51098703e-01] [7.89494262e-01 7.89494262e-01 2.51098703e-01] [2.89494262e-01 7.10505738e-01 7.51098703e-01] [7.10505738e-01 2.89494262e-01 7.51098703e-01] [2.89494262e-01 7.10505738e-01 2.48901297e-01] [7.10505738e-01 2.89494262e-01 2.48901297e-01] [2.10505738e-01 2.10505738e-01 7.48901297e-01] [7.89494262e-01 7.89494262e-01 7.48901297e-01]] cellpar = Cell([[8.499409965610392, 1.49514722745624e-36, 2.1748700874354064e-32], [5.721301050089823e-36, 8.499409965610392, 6.62315554369114e-18], [-5.160407748881575e-32, 3.604955581517473e-18, 4.621095422411891]]) forces = [[-8.80498496e-11 -8.80498496e-11 -6.86198650e-29] [ 8.80498496e-11 8.80498496e-11 6.86198650e-29] [ 8.80498496e-11 -8.80498496e-11 -6.86127451e-29] [-8.80498496e-11 8.80498496e-11 6.86127451e-29] [-1.35612140e-09 2.06449679e-09 1.60877101e-27] [ 1.35612140e-09 -2.06449679e-09 -1.60873541e-27] [-2.06449679e-09 -1.35612140e-09 -1.05678454e-27] [ 2.06449679e-09 1.35612140e-09 1.05678454e-27] [ 1.35612140e-09 2.06449679e-09 1.60872829e-27] [-1.35612140e-09 -2.06449679e-09 -1.60878525e-27] [ 2.06449679e-09 -1.35612140e-09 -1.05679166e-27] [-2.06449679e-09 1.35612140e-09 1.05673470e-27] [ 1.48431981e-09 1.68340963e-09 1.31190896e-27] [-1.48431981e-09 -1.68340963e-09 -1.31179504e-27] [-1.68340963e-09 1.48431981e-09 1.15654061e-27] [ 1.68340963e-09 -1.48431981e-09 -1.15676844e-27] [-1.48431981e-09 1.68340963e-09 1.31179504e-27] [ 1.48431981e-09 -1.68340963e-09 -1.31190896e-27] [ 1.68340963e-09 1.48431981e-09 1.15671148e-27] [-1.68340963e-09 -1.48431981e-09 -1.15656196e-27] [ 4.01484857e-10 4.01484857e-10 2.98695292e-10] [-4.01484857e-10 -4.01484857e-10 2.98695292e-10] [-4.01484857e-10 4.01484857e-10 2.98695292e-10] [ 4.01484857e-10 -4.01484857e-10 2.98695292e-10] [-4.01484857e-10 4.01484857e-10 -2.98695292e-10] [ 4.01484857e-10 -4.01484857e-10 -2.98695292e-10] [ 4.01484857e-10 4.01484857e-10 -2.98695292e-10] [-4.01484857e-10 -4.01484857e-10 -2.98695292e-10]] stress = [1.56085421e-10 1.56085421e-10 4.77660605e-12 3.34672193e-28 1.25529771e-33 8.79522478e-50] energy per atom = -1.6095240890815508 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0