element(s): ['Cr', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5911'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]] ========================================= Step Time Energy fmax BFGS: 0 16:14:59 -84.992465 1.287710 BFGS: 1 16:14:59 -85.062413 1.247280 BFGS: 2 16:15:00 -85.241375 1.139352 BFGS: 3 16:15:00 -85.404359 1.034239 BFGS: 4 16:15:00 -85.551784 0.931882 BFGS: 5 16:15:00 -85.684059 0.832224 BFGS: 6 16:15:00 -85.801583 0.735205 BFGS: 7 16:15:00 -85.904749 0.640769 BFGS: 8 16:15:01 -85.993940 0.548861 BFGS: 9 16:15:01 -86.069531 0.459427 BFGS: 10 16:15:01 -86.131889 0.372413 BFGS: 11 16:15:01 -86.181374 0.287767 BFGS: 12 16:15:01 -86.218335 0.205438 BFGS: 13 16:15:02 -86.243119 0.125376 BFGS: 14 16:15:02 -86.256059 0.047531 BFGS: 15 16:15:02 -86.258279 0.001070 BFGS: 16 16:15:02 -86.258280 0.000009 BFGS: 17 16:15:02 -86.258280 0.000000 Minimization converged after 17 steps. Maximum force component: 9.197087729542934e-31 eV/Angstrom Maximum stress component: 1.5005942583082889e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0. ] [0.25 0.75 0.25 ] [0.75 0.75 0.75 ] [0.75 0.25 0.25 ] [0.25 0.25 0.75 ]] cellpar = Cell([[6.783240017865765, 1.630259046260135e-33, -2.9873853686403127e-34], [-5.7218862053257304e-33, 6.783240017865765, 8.913484779507161e-18], [-7.522536948600821e-33, 8.913484779507162e-18, 6.783240017865765]]) forces = [[ 5.57399256e-32 5.33013039e-31 -2.61280901e-32] [ 2.99602100e-31 -2.50829665e-31 5.88752965e-31] [-5.57399256e-32 4.18049442e-31 -5.57399256e-32] [-1.25414833e-31 7.59456487e-31 4.87724349e-32] [ 5.85269219e-31 -9.19708773e-31 8.36098885e-32] [-1.81154758e-31 -7.40295887e-33 -1.57639477e-31] [-2.64764647e-31 -1.60252286e-31 -1.88122249e-31] [ 1.11479851e-31 4.18049442e-31 -2.78699628e-32] [-8.77903829e-31 -2.15992212e-31 2.87408992e-31] [-1.77235545e-31 1.39349814e-31 -2.17734085e-32] [-1.63300563e-31 -5.36496784e-31 4.11081952e-31] [-2.73038542e-31 2.39942961e-31 -1.39349814e-31] [ 6.96749070e-32 4.56370641e-31 1.18447342e-31] [-5.57399256e-32 6.13139182e-31 -3.90179479e-31] [ 5.57399256e-32 4.66821877e-31 6.27074163e-31] [ 1.67219777e-31 3.27254329e-31 9.40611245e-32] [ 4.35468169e-32 8.18680158e-32 1.39349814e-32] [ 2.96118355e-32 3.48374535e-32 4.57779927e-50] [ 2.09024721e-32 2.43862175e-32 -3.48374535e-32] [ 6.96749070e-33 -2.91763673e-32 -1.04512361e-32] [-8.27389521e-33 2.26443448e-32 -6.27074163e-32] [-4.18049442e-32 6.96749070e-33 -1.91605994e-32] [-3.48374535e-33 8.70936338e-32 -2.78699628e-32] [-7.22877161e-32 -5.57399256e-32 8.70936338e-33]] stress = [-1.50059426e-10 -1.50059426e-10 -1.50059426e-10 -3.77862311e-28 -1.11618157e-35 -1.17143705e-51] energy per atom = -3.5940949916555494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0