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: MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 ==== 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 22:07:50 -32.345701 0.656187 BFGS: 1 22:07:50 -32.363331 0.597715 BFGS: 2 22:07:50 -32.430334 0.299420 BFGS: 3 22:07:50 -32.454252 0.023028 BFGS: 4 22:07:50 -32.454401 0.000948 BFGS: 5 22:07:50 -32.454402 0.000003 BFGS: 6 22:07:50 -32.454402 0.000000 Minimization converged after 6 steps. Maximum force component: 5.721782722769332e-32 eV/Angstrom Maximum stress component: 3.60296325597116e-11 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([[4.6420616338521965, 1.331640876011698e-32, 3.973009668413582e-34], [1.332736219654003e-32, 4.6420616338521965, 5.350833352253995e-18], [-2.6286390934611027e-33, 5.350833352253998e-18, 4.6420616338521965]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.72178272e-32 -1.43044568e-32 7.15222840e-33] [ 5.72178272e-32 -1.90726091e-32 -4.76815227e-33] [ 4.76815227e-33 -1.64885283e-50 -1.43044568e-32] [ 2.38407613e-33 -2.19847044e-50 -1.90726091e-32] [-1.90726091e-32 5.06616179e-33 5.83968710e-51] [-1.90726091e-32 -5.36417130e-33 -6.18319811e-51]] stress = [-3.60296326e-11 -3.60296326e-11 -3.60296326e-11 -5.72192510e-28 -1.90667820e-34 -5.42613035e-51] energy per atom = -4.056800207435526 =============================================== ==== 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 22:07:52 -22.942634 3.139406 BFGS: 1 22:07:52 -23.365857 3.151153 BFGS: 2 22:07:52 -23.839254 3.160032 BFGS: 3 22:07:52 -24.313624 3.164049 BFGS: 4 22:07:52 -24.788202 3.162742 BFGS: 5 22:07:52 -25.262155 3.155616 BFGS: 6 22:07:52 -25.734570 3.142140 BFGS: 7 22:07:52 -26.204451 3.121744 BFGS: 8 22:07:52 -26.670717 3.093821 BFGS: 9 22:07:52 -27.132189 3.057718 BFGS: 10 22:07:52 -27.587588 3.012737 BFGS: 11 22:07:52 -28.035528 2.958131 BFGS: 12 22:07:52 -28.474506 2.893101 BFGS: 13 22:07:52 -28.902895 2.816795 BFGS: 14 22:07:53 -29.318935 2.728298 BFGS: 15 22:07:53 -29.720726 2.626635 BFGS: 16 22:07:53 -30.106216 2.510764 BFGS: 17 22:07:53 -30.473186 2.379433 BFGS: 18 22:07:53 -30.819162 2.230494 BFGS: 19 22:07:53 -31.141373 2.062332 BFGS: 20 22:07:53 -31.436822 1.873377 BFGS: 21 22:07:53 -31.702263 1.661944 BFGS: 22 22:07:53 -31.934191 1.426232 BFGS: 23 22:07:53 -32.128822 1.164308 BFGS: 24 22:07:53 -32.282070 0.874109 BFGS: 25 22:07:53 -32.389531 0.553423 BFGS: 26 22:07:53 -32.446455 0.199886 BFGS: 27 22:07:53 -32.454356 0.015487 BFGS: 28 22:07:53 -32.454402 0.000388 BFGS: 29 22:07:53 -32.454402 0.000001 BFGS: 30 22:07:53 -32.454402 0.000000 Minimization converged after 30 steps. Maximum force component: 1.5258087260866415e-31 eV/Angstrom Maximum stress component: 2.267729801705385e-12 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 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.28972458e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061633897283, 5.9542213384291815e-33, 1.650186241737869e-32], [-4.74428790144463e-32, 4.642061633897283, -5.298956904619983e-17], [-1.798528586336511e-32, -5.2989569046199813e-17, 4.642061633897283]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.52580873e-31 7.45023792e-34 -9.53630454e-33] [ 3.61497018e-65 -7.15222840e-33 9.53630454e-33] [-1.43044568e-32 -1.52580873e-31 -2.38407613e-33] [ 9.53630454e-33 7.62904363e-32 -5.77393439e-33] [-2.08606662e-33 -2.38407613e-33 -7.62904363e-32] [-7.15222840e-33 9.53630454e-33 7.62904363e-32]] stress = [-2.26772980e-12 -2.26772980e-12 -2.26772980e-12 5.58687796e-30 -4.76669549e-35 6.24545960e-52] energy per atom = -4.056800207435532 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0