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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 17:43:12 -58.816360 42.204714 BFGS: 1 17:43:12 -64.701747 36.371210 BFGS: 2 17:43:12 -69.757397 31.131399 BFGS: 3 17:43:12 -74.067950 26.427435 BFGS: 4 17:43:12 -77.709805 22.207194 BFGS: 5 17:43:12 -80.751937 18.423684 BFGS: 6 17:43:12 -83.257732 15.051609 BFGS: 7 17:43:12 -85.284921 12.052071 BFGS: 8 17:43:12 -86.885432 9.355710 BFGS: 9 17:43:12 -88.103565 6.932069 BFGS: 10 17:43:12 -88.978170 4.770871 BFGS: 11 17:43:12 -89.546673 2.846689 BFGS: 12 17:43:12 -89.842875 1.136545 BFGS: 13 17:43:12 -89.904229 0.108103 BFGS: 14 17:43:12 -89.904819 0.004724 BFGS: 15 17:43:12 -89.904820 0.000021 BFGS: 16 17:43:12 -89.904820 0.000000 Minimization converged after 16 steps. Maximum force component: 1.624191144214733e-30 eV/Angstrom Maximum stress component: 2.9201380338326086e-10 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 4.28731333e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.33853454e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.50772121e-34 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.941376509238034, 1.4440592297849085e-32, 2.1081812755360586e-33], [1.257003219118647e-32, 4.941376509238034, 2.6433479038482673e-18], [-1.3230710181207968e-33, 2.643347903848268e-18, 4.941376509238034]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62419114e-30 4.74650780e-63 6.92942412e-64] [-3.24838229e-31 -9.49301559e-64 -1.38588482e-64] [ 8.26333914e-64 3.24838229e-31 1.73769485e-49] [-8.26333914e-64 -3.24838229e-31 -1.73769485e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.92013803e-10 -2.92013803e-10 -2.92013803e-10 -1.24752811e-27 3.06526005e-59 2.58658007e-58] energy per atom = -11.238102506138322 =============================================== ==== 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 17:43:15 -66.498889 11.341406 BFGS: 1 17:43:15 -68.205291 11.405242 BFGS: 2 17:43:15 -69.918897 11.443375 BFGS: 3 17:43:15 -71.635117 11.432318 BFGS: 4 17:43:15 -73.348903 11.402904 BFGS: 5 17:43:15 -75.052755 11.329996 BFGS: 6 17:43:15 -76.740301 11.159608 BFGS: 7 17:43:15 -78.397102 10.918462 BFGS: 8 17:43:15 -80.011794 10.596357 BFGS: 9 17:43:15 -81.571388 10.181786 BFGS: 10 17:43:15 -83.061060 9.661772 BFGS: 11 17:43:15 -84.463919 9.021681 BFGS: 12 17:43:15 -85.760739 8.245007 BFGS: 13 17:43:15 -86.929665 7.313134 BFGS: 14 17:43:15 -87.945874 6.205060 BFGS: 15 17:43:15 -88.785735 4.928135 BFGS: 16 17:43:15 -89.417958 3.436446 BFGS: 17 17:43:15 -89.802756 1.648706 BFGS: 18 17:43:15 -89.902747 0.246478 BFGS: 19 17:43:15 -89.904811 0.016292 BFGS: 20 17:43:15 -89.904820 0.000135 BFGS: 21 17:43:15 -89.904820 0.000000 BFGS: 22 17:43:15 -89.904820 0.000000 Minimization converged after 22 steps. Maximum force component: 8.12095572120387e-32 eV/Angstrom Maximum stress component: 1.855668991945935e-14 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 3.89755757e-35] [5.00000000e-01 7.50000000e-01 6.23609212e-34] [8.52625233e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.94137650931726, -2.1891014122996007e-32, -1.6829165328302865e-33], [-1.6713629341928665e-33, 4.94137650931726, -5.825040613208907e-18], [1.1859975861950892e-33, -5.825040613208902e-18, 4.94137650931726]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.74681849e-65 -8.12095572e-32 9.57322252e-50] [ 1.66127455e-65 -2.03023893e-32 4.06047786e-32] [-9.74569926e-66 4.78661126e-50 -4.06047786e-32] [ 8.12095572e-32 -3.59770109e-64 -2.76580637e-65] [-4.06047786e-32 1.79885054e-64 1.38290319e-65] [-2.74681849e-65 8.12095572e-32 -9.57322252e-50]] stress = [ 1.85566899e-14 1.85566899e-14 1.85566899e-14 -1.59871272e-31 3.02883641e-33 -3.34464720e-50] energy per atom = -11.238102506137894 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0