element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:27:56 -25.907025 2.561217 BFGS: 1 15:27:56 -26.169918 2.512785 BFGS: 2 15:27:56 -26.527334 2.449761 BFGS: 3 15:27:56 -26.881888 2.389290 BFGS: 4 15:27:56 -27.233081 2.369318 BFGS: 5 15:27:56 -27.580273 2.360675 BFGS: 6 15:27:56 -27.921688 2.341058 BFGS: 7 15:27:56 -28.252826 2.309216 BFGS: 8 15:27:57 -28.573101 2.260615 BFGS: 9 15:27:57 -28.881090 2.184788 BFGS: 10 15:27:57 -29.175248 2.080865 BFGS: 11 15:27:57 -29.454132 1.950629 BFGS: 12 15:27:57 -29.716339 1.793901 BFGS: 13 15:27:57 -29.960738 1.603630 BFGS: 14 15:27:57 -30.185285 1.436814 BFGS: 15 15:27:57 -30.382351 1.301534 BFGS: 16 15:27:57 -30.549971 1.159475 BFGS: 17 15:27:57 -30.686503 0.995343 BFGS: 18 15:27:57 -30.789681 0.793079 BFGS: 19 15:27:57 -30.856552 0.535385 BFGS: 20 15:27:57 -30.885425 0.516354 BFGS: 21 15:27:57 -30.891496 0.576195 BFGS: 22 15:27:57 -30.915927 0.674752 BFGS: 23 15:27:57 -30.940809 0.648744 BFGS: 24 15:27:57 -30.962784 0.561370 BFGS: 25 15:27:57 -30.982155 0.448630 BFGS: 26 15:27:57 -30.997758 0.328863 BFGS: 27 15:27:57 -31.008899 0.213651 BFGS: 28 15:27:57 -31.015597 0.110516 BFGS: 29 15:27:57 -31.018334 0.021347 BFGS: 30 15:27:57 -31.018471 0.001626 BFGS: 31 15:27:57 -31.018472 0.000809 BFGS: 32 15:27:57 -31.018473 0.000167 BFGS: 33 15:27:57 -31.018473 0.000013 BFGS: 34 15:27:57 -31.018473 0.000000 BFGS: 35 15:27:57 -31.018473 0.000000 BFGS: 36 15:27:57 -31.018473 0.000000 Minimization converged after 36 steps. Maximum force component: 2.9417191746887774e-31 eV/Angstrom Maximum stress component: 2.3153441859370593e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.76798499e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [3.75698278e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6424322726300673, 6.424496568844703e-36, 2.048472270131969e-33], [-7.763790721989805e-37, 3.6424322726300633, 4.4552941906581773e-17], [7.79529640117574e-33, 7.216040160034364e-17, 6.818874655994734]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.36298553e-64 -1.40301388e-32 2.94171917e-31] [-4.80350460e-65 -3.36723330e-32 -4.20245596e-32] [ 1.23105356e-64 1.33286318e-32 1.07687934e-31] [-3.60388446e-65 3.36723330e-32 -3.15184197e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.31534419e-11 -2.31534419e-11 -2.03153200e-11 7.52763495e-28 3.72200995e-34 -1.05731103e-50] energy per atom = -3.877309074603245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0