element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 14:17:34 -15.416373 0.8818 BFGS: 1 14:17:35 -15.450565 0.8801 BFGS: 2 14:17:35 -15.585599 0.8729 BFGS: 3 14:17:35 -15.719415 0.8646 BFGS: 4 14:17:35 -15.851837 0.8553 BFGS: 5 14:17:36 -15.982683 0.8449 BFGS: 6 14:17:36 -16.111768 0.8333 BFGS: 7 14:17:36 -16.238898 0.8206 BFGS: 8 14:17:36 -16.363874 0.8065 BFGS: 9 14:17:37 -16.486490 0.7911 BFGS: 10 14:17:37 -16.606536 0.7743 BFGS: 11 14:17:37 -16.723796 0.7561 BFGS: 12 14:17:37 -16.838046 0.7363 BFGS: 13 14:17:38 -16.949061 0.7149 BFGS: 14 14:17:38 -17.056606 0.6919 BFGS: 15 14:17:38 -17.160443 0.6671 BFGS: 16 14:17:38 -17.260332 0.6405 BFGS: 17 14:17:39 -17.356025 0.6121 BFGS: 18 14:17:39 -17.447272 0.5817 BFGS: 19 14:17:39 -17.533809 0.5492 BFGS: 20 14:17:39 -17.615370 0.5148 BFGS: 21 14:17:39 -17.691677 0.4781 BFGS: 22 14:17:40 -17.762440 0.4392 BFGS: 23 14:17:40 -17.827354 0.3980 BFGS: 24 14:17:40 -17.886094 0.3543 BFGS: 25 14:17:40 -17.938314 0.3081 BFGS: 26 14:17:41 -17.983640 0.2592 BFGS: 27 14:17:41 -18.021666 0.2076 BFGS: 28 14:17:41 -18.051951 0.1531 BFGS: 29 14:17:41 -18.074007 0.0957 BFGS: 30 14:17:42 -18.087299 0.0722 BFGS: 31 14:17:42 -18.091441 0.0536 BFGS: 32 14:17:42 -18.092277 0.0462 BFGS: 33 14:17:42 -18.094534 0.0144 BFGS: 34 14:17:43 -18.094591 0.0149 BFGS: 35 14:17:43 -18.094686 0.0144 BFGS: 36 14:17:43 -18.094861 0.0124 BFGS: 37 14:17:43 -18.095137 0.0132 BFGS: 38 14:17:43 -18.095359 0.0085 BFGS: 39 14:17:44 -18.095434 0.0024 BFGS: 40 14:17:44 -18.095442 0.0002 BFGS: 41 14:17:44 -18.095443 0.0000 BFGS: 42 14:17:44 -18.095443 0.0000 BFGS: 43 14:17:45 -18.095443 0.0000 BFGS: 44 14:17:45 -18.095443 0.0000 Minimization converged after 44 steps. Maximum force component: 1.069207426227769e-10 eV/Angstrom Maximum stress component: 8.980291197748281e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.05429631 0.05429631 0.05429631] [0.44570369 0.94570369 0.55429631] [0.94570369 0.55429631 0.44570369] [0.55429631 0.44570369 0.94570369] [0.80429631 0.30429631 0.19570369] [0.69570369 0.69570369 0.69570369] [0.30429631 0.19570369 0.80429631] [0.19570369 0.80429631 0.30429631] [0.125 0.195212 0.445212 ] [0.375 0.804788 0.945212 ] [0.875 0.695212 0.054788 ] [0.625 0.304788 0.554788 ] [0.445212 0.125 0.195212 ] [0.945212 0.375 0.804788 ] [0.054788 0.875 0.695212 ] [0.554788 0.625 0.304788 ] [0.195212 0.445212 0.125 ] [0.804788 0.945212 0.375 ] [0.695212 0.054788 0.875 ] [0.304788 0.554788 0.625 ]] cellpar = Cell([[6.739148908879893, -4.0188614576314105e-32, -5.440586363344839e-33], [-4.007029489831288e-33, 6.739148908879893, -1.8018577062305314e-17], [-2.749647745075648e-33, -1.8018577062305295e-17, 6.739148908879893]]) forces = [[ 8.92230410e-11 8.92230410e-11 8.92230410e-11] [-8.92230410e-11 -8.92230410e-11 8.92230410e-11] [-8.92230410e-11 8.92230410e-11 -8.92230410e-11] [ 8.92230410e-11 -8.92230410e-11 -8.92230410e-11] [ 8.92230410e-11 8.92230410e-11 -8.92230410e-11] [-8.92230410e-11 -8.92230410e-11 -8.92230410e-11] [ 8.92230410e-11 -8.92230410e-11 8.92230410e-11] [-8.92230410e-11 8.92230410e-11 8.92230410e-11] [-1.07198840e-43 1.06920743e-10 1.06920743e-10] [-5.53776157e-32 -1.06920743e-10 1.06920743e-10] [ 5.53776157e-32 1.06920743e-10 -1.06920743e-10] [-2.76888079e-32 -1.06920743e-10 -1.06920743e-10] [ 1.06920743e-10 -2.85820431e-28 1.06920743e-10] [ 1.06920743e-10 2.85958875e-28 -1.06920743e-10] [-1.06920743e-10 -2.85820431e-28 1.06920743e-10] [-1.06920743e-10 2.85986563e-28 -1.06920743e-10] [ 1.06920743e-10 1.06920743e-10 -2.85820431e-28] [-1.06920743e-10 1.06920743e-10 -2.85931186e-28] [ 1.06920743e-10 -1.06920743e-10 2.85792742e-28] [-1.06920743e-10 -1.06920743e-10 2.85875808e-28]] stress = [-8.98029120e-12 -8.98029120e-12 -8.98029120e-12 -9.16189203e-28 2.23218963e-61 -3.85062241e-61] energy per atom = -0.9047721371790383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0