element(s): ['Cr', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8546'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]] ========================================= Step Time Energy fmax BFGS: 0 11:46:40 -100.055000 1.140419 BFGS: 1 11:46:40 -100.110298 1.122384 BFGS: 2 11:46:41 -100.274446 1.065994 BFGS: 3 11:46:41 -100.430017 1.008011 BFGS: 4 11:46:41 -100.576768 0.948403 BFGS: 5 11:46:41 -100.714455 0.887135 BFGS: 6 11:46:41 -100.842824 0.824174 BFGS: 7 11:46:41 -100.961620 0.759484 BFGS: 8 11:46:41 -101.070581 0.693029 BFGS: 9 11:46:41 -101.169439 0.624773 BFGS: 10 11:46:41 -101.257921 0.554680 BFGS: 11 11:46:42 -101.335749 0.482711 BFGS: 12 11:46:42 -101.402639 0.408828 BFGS: 13 11:46:42 -101.458300 0.332992 BFGS: 14 11:46:42 -101.502437 0.255163 BFGS: 15 11:46:42 -101.534747 0.175301 BFGS: 16 11:46:42 -101.554923 0.093364 BFGS: 17 11:46:42 -101.562651 0.009309 BFGS: 18 11:46:42 -101.562727 0.000132 BFGS: 19 11:46:42 -101.562727 0.000000 BFGS: 20 11:46:42 -101.562727 0.000000 Minimization converged after 20 steps. Maximum force component: 1.3599429442156882e-31 eV/Angstrom Maximum stress component: 2.8817668671591527e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.69071323e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.30977071e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.6199007597228645, 2.1920987000503013e-32, 1.9508101454903148e-32], [1.2284705742960714e-33, 6.6199007597228645, 2.4591449293293923e-17], [1.0513247932263035e-33, 2.4591449293293957e-17, 6.6199007597228645]]) forces = [[ 4.33481813e-32 8.43589608e-32 2.97487519e-33] [ 1.91241977e-32 -2.80488232e-32 4.24982170e-33] [ 5.94975038e-33 9.34960774e-33 -5.31227713e-33] [ 2.71988589e-32 -4.35606724e-32 1.69992868e-33] [-1.35994294e-32 3.39985736e-33 3.05987162e-32] [-2.20990728e-32 -2.37990015e-32 1.69992868e-32] [-1.86992155e-32 -1.69992868e-33 3.05987162e-32] [ 5.09978604e-32 -3.39985736e-33 3.39985736e-33] [-1.35994294e-32 -2.71988589e-32 -1.01037672e-49] [-1.36864087e-65 -2.71988589e-32 -5.43977178e-32] [-8.15965767e-32 -8.15965767e-32 1.35994294e-31] [-2.71988589e-32 -1.08795436e-31 -4.04150686e-49] [ 1.44142388e-65 5.43977178e-32 2.71988589e-32] [ 1.35994294e-32 1.01037672e-49 2.71988589e-32] [ 5.04735630e-66 2.71988589e-32 1.01037672e-49] [-5.43977178e-32 -2.71988589e-32 -1.01037672e-49] [ 1.35994294e-31 -3.53631851e-49 -9.51960061e-32] [-2.71988589e-32 5.05188358e-50 1.35994294e-32] [-1.08795436e-31 -5.43977178e-32 -5.43977178e-32] [-2.71988589e-32 -5.43977178e-32 2.71988589e-32] [-5.04735630e-66 -2.71988589e-32 -1.01037672e-49] [-8.15965767e-32 1.01037672e-49 2.71988589e-32] [ 5.43977178e-32 2.71988589e-32 2.71988589e-32] [-8.15965767e-32 -5.43977178e-32 -2.02075343e-49]] stress = [2.88176687e-13 2.88176687e-13 2.88176687e-13 5.64956170e-29 6.55752264e-63 1.15107644e-62] energy per atom = -4.231780287053341 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0