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 09:51:47 -43.109260 0.949412 BFGS: 1 09:51:48 -43.203457 0.949761 BFGS: 2 09:51:48 -43.400089 0.917242 BFGS: 3 09:51:49 -43.491984 0.862561 BFGS: 4 09:51:49 -43.572558 0.809898 BFGS: 5 09:51:50 -43.662819 0.762234 BFGS: 6 09:51:50 -43.761137 0.717845 BFGS: 7 09:51:51 -43.864247 0.742390 BFGS: 8 09:51:51 -43.969359 0.752467 BFGS: 9 09:51:52 -44.074170 0.743957 BFGS: 10 09:51:52 -44.176790 0.721337 BFGS: 11 09:51:53 -44.275685 0.687907 BFGS: 12 09:51:54 -44.369626 0.646048 BFGS: 13 09:51:54 -44.457620 0.597430 BFGS: 14 09:51:55 -44.538848 0.543175 BFGS: 15 09:51:55 -44.612607 0.484028 BFGS: 16 09:51:56 -44.678269 0.423806 BFGS: 17 09:51:56 -44.735255 0.372988 BFGS: 18 09:51:57 -44.783020 0.316756 BFGS: 19 09:51:57 -44.821065 0.255220 BFGS: 20 09:51:58 -44.848979 0.188742 BFGS: 21 09:51:59 -44.866619 0.129410 BFGS: 22 09:51:59 -44.874722 0.180378 BFGS: 23 09:52:00 -44.879701 0.190750 BFGS: 24 09:52:00 -44.903016 0.198574 BFGS: 25 09:52:01 -44.925247 0.236466 BFGS: 26 09:52:02 -44.950517 0.252408 BFGS: 27 09:52:03 -44.972342 0.227155 BFGS: 28 09:52:04 -44.995979 0.238389 BFGS: 29 09:52:05 -45.021024 0.225401 BFGS: 30 09:52:06 -45.040734 0.207129 BFGS: 31 09:52:07 -45.057294 0.147819 BFGS: 32 09:52:07 -45.062298 0.077964 BFGS: 33 09:52:08 -45.064676 0.044678 BFGS: 34 09:52:08 -45.065586 0.039400 BFGS: 35 09:52:09 -45.065909 0.028135 BFGS: 36 09:52:09 -45.066066 0.030818 BFGS: 37 09:52:10 -45.066169 0.029877 BFGS: 38 09:52:10 -45.066228 0.026242 BFGS: 39 09:52:11 -45.066263 0.022566 BFGS: 40 09:52:12 -45.066305 0.018568 BFGS: 41 09:52:13 -45.066377 0.013164 BFGS: 42 09:52:14 -45.066484 0.010765 BFGS: 43 09:52:15 -45.066593 0.013501 BFGS: 44 09:52:16 -45.066653 0.011147 BFGS: 45 09:52:17 -45.066670 0.005792 BFGS: 46 09:52:19 -45.066674 0.002015 BFGS: 47 09:52:21 -45.066674 0.000335 BFGS: 48 09:52:22 -45.066674 0.000076 BFGS: 49 09:52:23 -45.066674 0.000020 BFGS: 50 09:52:25 -45.066674 0.000007 BFGS: 51 09:52:27 -45.066674 0.000002 BFGS: 52 09:52:29 -45.066674 0.000000 BFGS: 53 09:52:30 -45.066674 0.000000 BFGS: 54 09:52:32 -45.066674 0.000000 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