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 16:51:10 -20.546106 65.441645 BFGS: 1 16:51:11 -30.166869 62.872944 BFGS: 2 16:51:11 -39.408211 60.359197 BFGS: 3 16:51:12 -48.278829 57.929484 BFGS: 4 16:51:12 -56.791119 55.581036 BFGS: 5 16:51:13 -64.957069 53.311176 BFGS: 6 16:51:14 -72.788272 51.117318 BFGS: 7 16:51:14 -80.295940 48.996963 BFGS: 8 16:51:15 -87.490915 46.947697 BFGS: 9 16:51:16 -94.384257 44.971681 BFGS: 10 16:51:16 -100.985636 43.057611 BFGS: 11 16:51:17 -107.304756 41.207865 BFGS: 12 16:51:18 -113.351107 39.420339 BFGS: 13 16:51:18 -119.133867 37.692997 BFGS: 14 16:51:19 -124.661917 36.023873 BFGS: 15 16:51:20 -129.943845 34.411066 BFGS: 16 16:51:20 -134.987960 32.852737 BFGS: 17 16:51:21 -139.802301 31.347111 BFGS: 18 16:51:22 -144.394643 29.892470 BFGS: 19 16:51:22 -148.773554 28.510157 BFGS: 20 16:51:23 -152.947647 27.152241 BFGS: 21 16:51:24 -156.921535 25.840498 BFGS: 22 16:51:24 -160.702030 24.573427 BFGS: 23 16:51:25 -164.295724 23.349578 BFGS: 24 16:51:25 -167.708994 22.167547 BFGS: 25 16:51:26 -170.948011 21.025977 BFGS: 26 16:51:26 -174.018745 19.923557 BFGS: 27 16:51:27 -176.926972 18.859017 BFGS: 28 16:51:27 -179.678282 17.831129 BFGS: 29 16:51:28 -182.278084 16.838708 BFGS: 30 16:51:28 -184.731610 15.880604 BFGS: 31 16:51:29 -187.043925 14.955707 BFGS: 32 16:51:29 -189.222332 14.082509 BFGS: 33 16:51:30 -191.269681 13.220573 BFGS: 34 16:51:30 -193.190009 12.388730 BFGS: 35 16:51:31 -194.989349 11.597068 BFGS: 36 16:51:32 -196.670461 10.822375 BFGS: 37 16:51:32 -198.237425 10.074952 BFGS: 38 16:51:33 -199.694266 9.353920 BFGS: 39 16:51:33 -201.044878 8.658425 BFGS: 40 16:51:34 -202.293030 7.987643 BFGS: 41 16:51:34 -203.442367 7.340777 BFGS: 42 16:51:35 -204.496420 6.717053 BFGS: 43 16:51:35 -205.458603 6.115725 BFGS: 44 16:51:36 -206.332221 5.536069 BFGS: 45 16:51:36 -207.120472 4.977387 BFGS: 46 16:51:37 -207.826451 4.438999 BFGS: 47 16:51:37 -208.453154 3.920252 BFGS: 48 16:51:38 -209.003477 3.420510 BFGS: 49 16:51:38 -209.480226 2.939160 BFGS: 50 16:51:39 -209.886115 2.475606 BFGS: 51 16:51:39 -210.224081 2.050947 BFGS: 52 16:51:40 -210.499738 1.626525 BFGS: 53 16:51:40 -210.712476 1.212633 BFGS: 54 16:51:41 -210.864308 0.814350 BFGS: 55 16:51:41 -210.957537 0.431172 BFGS: 56 16:51:41 -210.994391 0.062608 BFGS: 57 16:51:42 -210.995205 0.001418 BFGS: 58 16:51:42 -210.995206 0.000005 BFGS: 59 16:51:43 -210.995206 0.000000 Minimization converged after 59 steps. Maximum force component: 8.165633882579966e-30 eV/Angstrom Maximum stress component: 2.5613714769712712e-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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.00000000e+00] [1.00000000e+00 7.16947896e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.30670872411515, -4.473118561334537e-34, -3.8826471080802715e-32], [-1.3373536154085043e-32, 7.30670872411515, -4.0993318382570095e-17], [-6.664679018166483e-33, -4.099331838257017e-17, 7.30670872411515]]) forces = [[-1.20082851e-30 1.44099421e-30 -1.44099421e-30] [-4.80331405e-31 4.80331405e-31 -3.84265124e-30] [ 4.92339690e-30 3.00207128e-30 4.20289979e-31] [-2.40165702e-30 -5.28364545e-30 9.60662810e-31] [ 3.00207128e-30 7.31004357e-30 2.61180201e-30] [-4.32298264e-30 -4.80331405e-31 2.88198843e-30] [ 9.60662810e-31 -9.60662810e-31 -2.40165702e-30] [-8.70600671e-31 3.06211271e-30 1.20082851e-30] [ 1.44099421e-30 -5.76397686e-30 -8.16563388e-30] [-6.24430826e-30 1.44099421e-30 2.40165702e-30] [-6.72463967e-30 3.36231983e-30 -9.60662810e-31] [ 6.72463967e-30 9.60662810e-31 -5.38967104e-48] [-1.44099421e-30 9.60662810e-31 2.40165702e-30] [ 1.08074566e-30 -1.23084922e-30 3.30227841e-30] [ 1.92132562e-30 3.36231983e-30 -1.44099421e-30] [-1.44099421e-30 3.84265124e-30 -4.80331405e-31] [-1.65113920e-31 -2.02639811e-31 -6.00414256e-32] [-1.35093208e-31 -1.72619099e-31 -1.05072495e-31] [-2.02639811e-31 1.50103564e-32 -8.25569602e-32] [-1.80124277e-31 5.89495270e-49 -1.05072495e-31] [ 1.04134348e-31 6.23867938e-32 2.09324111e-31] [ 5.62888365e-33 1.93258339e-31 1.26649882e-31] [ 1.98887222e-31 1.31340619e-31 1.38845797e-31] [ 1.00616295e-31 3.09588601e-32 7.73971502e-32]] stress = [-2.56137148e-11 -2.56137148e-11 -2.56137148e-11 -3.41943085e-27 -3.48828682e-60 1.76711838e-59] energy per atom = -8.791466906694593 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0