element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 14:26:48 -30.333836 0.8063 BFGS: 1 14:26:48 -30.360267 0.7234 BFGS: 2 14:26:48 -30.441800 0.3639 BFGS: 3 14:26:48 -30.469476 0.0053 BFGS: 4 14:26:48 -30.469481 0.0000 BFGS: 5 14:26:48 -30.469481 0.0000 Minimization converged after 5 steps. Maximum force component: 3.0510663166744187e-31 eV/Angstrom Maximum stress component: 8.252721353667655e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.641223257202152, -1.1511231579265339e-32, -5.0436252017860406e-33], [1.0842894825997132e-32, 4.641223257202152, 4.2480639519425433e-19], [6.546054893419526e-33, 4.2480639519425563e-19, 4.641223257202152]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.09760809e-31 1.74538103e-51 1.90691645e-32] [-5.72074934e-32 1.41886884e-64 6.21674803e-65] [ 1.90691645e-32 3.05106632e-31 2.79260965e-50] [ 1.78198663e-64 7.62766579e-32 6.98152411e-51] [ 4.07638268e-64 1.90691645e-32 2.57433720e-31] [ 9.41340821e-65 6.10883360e-51 6.67420757e-32]] stress = [-8.25272135e-12 -8.25272135e-12 -8.25272135e-12 4.93762470e-27 1.14442025e-33 -2.29425180e-49] energy per atom = -3.8086851807312203 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 14:26:51 -17.280097 3.9617 BFGS: 1 14:26:51 -17.880330 4.0420 BFGS: 2 14:26:51 -18.492879 4.1259 BFGS: 3 14:26:51 -19.118274 4.2133 BFGS: 4 14:26:51 -19.757061 4.3044 BFGS: 5 14:26:51 -20.408887 4.3813 BFGS: 6 14:26:51 -21.069864 4.4265 BFGS: 7 14:26:51 -21.735252 4.4401 BFGS: 8 14:26:51 -22.400324 4.4223 BFGS: 9 14:26:51 -23.060371 4.3731 BFGS: 10 14:26:51 -23.710695 4.2927 BFGS: 11 14:26:52 -24.346612 4.1810 BFGS: 12 14:26:52 -24.963451 4.0383 BFGS: 13 14:26:52 -25.556695 3.8698 BFGS: 14 14:26:52 -26.124537 3.7022 BFGS: 15 14:26:52 -26.667611 3.5396 BFGS: 16 14:26:52 -27.186648 3.3818 BFGS: 17 14:26:52 -27.682388 3.2289 BFGS: 18 14:26:52 -28.155498 3.0771 BFGS: 19 14:26:52 -28.603674 2.8916 BFGS: 20 14:26:52 -29.020907 2.6646 BFGS: 21 14:26:52 -29.400631 2.3893 BFGS: 22 14:26:52 -29.734994 2.0598 BFGS: 23 14:26:52 -30.015954 1.6777 BFGS: 24 14:26:53 -30.235734 1.2442 BFGS: 25 14:26:53 -30.386681 0.7600 BFGS: 26 14:26:53 -30.461569 0.2361 BFGS: 27 14:26:53 -30.469481 0.0020 BFGS: 28 14:26:53 -30.469481 0.0000 BFGS: 29 14:26:53 -30.469481 0.0000 Minimization converged after 29 steps. Maximum force component: 7.627665791700059e-31 eV/Angstrom Maximum stress component: 4.095181806714649e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.31969369e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [6.26930320e-38 5.00000000e-01 2.50000000e-01] [7.83662901e-38 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.641223257210678, 9.369597135878827e-33, 2.1469879960710392e-33], [3.30160397569218e-32, 4.641223257210678, 2.7209765765203816e-17], [-8.571739008185066e-33, 2.720976576520381e-17, 4.641223257210678]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.86489921e-31 2.79488548e-49 4.76729112e-32] [ 7.62766579e-31 -5.58977095e-50 -9.53458224e-33] [ 4.76729112e-32 -7.62766579e-31 -4.47181676e-48] [-9.53458224e-33 1.52553316e-31 8.94363352e-49] [ 1.50002623e-63 5.24402023e-32 -6.10213263e-31] [-1.05915928e-63 9.53458224e-33 6.10213263e-31]] stress = [ 4.09518181e-13 4.09518181e-13 4.09518181e-13 1.67603611e-29 -3.81473418e-34 -2.31384374e-50] energy per atom = -3.808685180731218 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0