element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 10:24:38 -66.757410 0.595430 BFGS: 1 10:24:38 -66.772470 0.584816 BFGS: 2 10:24:38 -66.855229 0.517133 BFGS: 3 10:24:38 -66.927165 0.440556 BFGS: 4 10:24:39 -66.986962 0.355321 BFGS: 5 10:24:39 -67.033341 0.261691 BFGS: 6 10:24:39 -67.065080 0.160401 BFGS: 7 10:24:39 -67.081265 0.055227 BFGS: 8 10:24:39 -67.083424 0.000488 BFGS: 9 10:24:39 -67.083424 0.000002 BFGS: 10 10:24:39 -67.083424 0.000000 Minimization converged after 10 steps. Maximum force component: 2.4388047246875605e-31 eV/Angstrom Maximum stress component: 3.7303217723535645e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5 ]] cellpar = Cell([[5.585718375331225, -2.1827784598774376e-32, -1.4323736253855977e-32], [-1.9556179553723214e-32, 5.585718375331225, -1.2104551165576151e-17], [-1.0563294877605867e-33, -1.2104551165576165e-17, 5.585718375331225]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.17180152e-34 -2.22325847e-32 -1.89044206e-31] [-1.23265339e-32 3.72037204e-32 -2.43880472e-31] [-5.73744122e-33 -3.80105481e-32 1.62082714e-31] [-1.38057179e-32 5.88416082e-32 1.54104085e-31] [ 1.43436030e-32 -6.23946732e-32 2.06547884e-31] [-1.59572584e-32 2.17843471e-32 1.82163759e-31] [ 1.00405221e-32 3.48728849e-32 -1.53162786e-31] [ 1.27299477e-32 -6.16774931e-32 -1.54641970e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [3.73032177e-12 3.73032177e-12 3.73032177e-12 7.85731208e-29 8.23040396e-36 6.29716230e-52] energy per atom = -4.192713993349249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0