element(s): ['Cr', 'Fe'] 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: ['6.5412'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 16:14:41 -20.546106 65.441645 BFGS: 1 16:14:41 -30.166869 62.872944 BFGS: 2 16:14:41 -39.408211 60.359197 BFGS: 3 16:14:41 -48.278829 57.929484 BFGS: 4 16:14:41 -56.791119 55.581036 BFGS: 5 16:14:41 -64.957069 53.311176 BFGS: 6 16:14:41 -72.788272 51.117318 BFGS: 7 16:14:41 -80.295940 48.996963 BFGS: 8 16:14:41 -87.490915 46.947697 BFGS: 9 16:14:41 -94.384257 44.971681 BFGS: 10 16:14:41 -100.985636 43.057611 BFGS: 11 16:14:41 -107.304756 41.207865 BFGS: 12 16:14:41 -113.351107 39.420339 BFGS: 13 16:14:42 -119.133867 37.692997 BFGS: 14 16:14:42 -124.661917 36.023873 BFGS: 15 16:14:42 -129.943845 34.411066 BFGS: 16 16:14:42 -134.987960 32.852737 BFGS: 17 16:14:42 -139.802301 31.347111 BFGS: 18 16:14:42 -144.394643 29.892470 BFGS: 19 16:14:42 -148.773554 28.510157 BFGS: 20 16:14:42 -152.947647 27.152241 BFGS: 21 16:14:42 -156.921535 25.840498 BFGS: 22 16:14:42 -160.702030 24.573427 BFGS: 23 16:14:42 -164.295724 23.349578 BFGS: 24 16:14:42 -167.708994 22.167547 BFGS: 25 16:14:42 -170.948011 21.025977 BFGS: 26 16:14:42 -174.018745 19.923557 BFGS: 27 16:14:42 -176.926972 18.859017 BFGS: 28 16:14:42 -179.678282 17.831129 BFGS: 29 16:14:42 -182.278084 16.838708 BFGS: 30 16:14:42 -184.731610 15.880604 BFGS: 31 16:14:42 -187.043925 14.955707 BFGS: 32 16:14:42 -189.222332 14.082509 BFGS: 33 16:14:42 -191.269681 13.220573 BFGS: 34 16:14:43 -193.190009 12.388730 BFGS: 35 16:14:43 -194.989349 11.597068 BFGS: 36 16:14:43 -196.670461 10.822375 BFGS: 37 16:14:43 -198.237425 10.074952 BFGS: 38 16:14:43 -199.694266 9.353920 BFGS: 39 16:14:43 -201.044878 8.658425 BFGS: 40 16:14:43 -202.293030 7.987643 BFGS: 41 16:14:43 -203.442367 7.340777 BFGS: 42 16:14:43 -204.496420 6.717053 BFGS: 43 16:14:43 -205.458603 6.115725 BFGS: 44 16:14:43 -206.332221 5.536069 BFGS: 45 16:14:43 -207.120472 4.977387 BFGS: 46 16:14:43 -207.826451 4.438999 BFGS: 47 16:14:43 -208.453154 3.920252 BFGS: 48 16:14:43 -209.003477 3.420510 BFGS: 49 16:14:43 -209.480226 2.939160 BFGS: 50 16:14:43 -209.886115 2.475606 BFGS: 51 16:14:43 -210.224081 2.050947 BFGS: 52 16:14:43 -210.499738 1.626525 BFGS: 53 16:14:43 -210.712476 1.212633 BFGS: 54 16:14:43 -210.864308 0.814350 BFGS: 55 16:14:43 -210.957537 0.431172 BFGS: 56 16:14:43 -210.994391 0.062608 BFGS: 57 16:14:43 -210.995205 0.001418 BFGS: 58 16:14:43 -210.995206 0.000005 BFGS: 59 16:14:43 -210.995206 0.000000 Minimization converged after 59 steps. Maximum force component: 1.0567290906868191e-29 eV/Angstrom Maximum stress component: 2.561268790938839e-11 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] 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. 1. ] [1. 0. 0.5 ] [1. 0.5 1. ] [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([[7.30670872411515, -4.968786998380909e-33, 3.8991659759557096e-32], [3.956086142200178e-32, 7.30670872411515, 2.7184105237626363e-17], [5.055259855979908e-33, 2.7184105237626397e-17, 7.30670872411515]]) forces = [[ 9.60662810e-31 -1.92132562e-30 -9.60662810e-31] [-5.76397686e-30 -5.76397686e-30 3.84265124e-30] [ 2.88198843e-30 -7.68530248e-30 4.32298264e-30] [-9.73802284e-63 -1.92132562e-30 9.60662810e-31] [ 1.44099421e-30 1.05672909e-29 4.80331405e-30] [-9.60662810e-30 3.84265124e-30 -3.84265124e-30] [-9.60662810e-31 -2.88198843e-30 9.60662810e-31] [-2.40165702e-30 -1.92132562e-30 1.92132562e-30] [-2.88198843e-30 -6.24430826e-30 -2.32315177e-47] [-8.16563388e-30 2.88198843e-30 -6.72463967e-30] [ 9.60662810e-31 4.80331405e-30 2.88198843e-30] [ 9.60662810e-31 -9.60662810e-30 7.68530248e-30] [-4.80331405e-30 -4.80331405e-30 -9.60662810e-31] [ 4.80331405e-31 9.60662810e-31 5.28364545e-30] [ 9.60662810e-31 2.88198843e-30 -3.84265124e-30] [ 1.92132562e-30 -1.92132562e-30 1.92132562e-30] [ 1.05072495e-31 -4.50310692e-32 1.12577673e-31] [-1.20082851e-31 1.50103564e-32 3.75258910e-33] [ 1.35093208e-31 -7.50517820e-33 3.75258910e-32] [-1.35093208e-31 3.30227841e-31 7.50517820e-33] [ 7.88043711e-32 -2.92701950e-31 9.00621384e-32] [-3.00207128e-32 2.55176059e-31 -1.41660239e-31] [ 1.48227269e-31 -1.85753160e-31 8.44332548e-33] [ 2.53299764e-32 1.23835440e-31 -1.06948789e-31]] stress = [-2.56126879e-11 -2.56126879e-11 -2.56126879e-11 4.38546649e-27 -7.69583265e-35 8.36351714e-51] energy per atom = -8.791466906694579 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0