element(s): ['Se'] AFLOW prototype label: A_cF24_227_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4799'] model name: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.125 0.125 0.125]] spacegroup = 227 cell = [[11.4799, 0, 0], [0, 11.4799, 0], [0, 0, 11.4799]] ========================================= Step Time Energy fmax BFGS: 0 15:01:20 -25.190434 2.950250 BFGS: 1 15:01:20 -25.559882 2.893784 BFGS: 2 15:01:20 -25.988992 2.827893 BFGS: 3 15:01:21 -26.408301 2.763103 BFGS: 4 15:01:21 -26.817974 2.699383 BFGS: 5 15:01:21 -27.218160 2.636614 BFGS: 6 15:01:21 -27.609003 2.574752 BFGS: 7 15:01:21 -27.990631 2.513746 BFGS: 8 15:01:21 -28.363166 2.453518 BFGS: 9 15:01:21 -28.726720 2.394000 BFGS: 10 15:01:21 -29.081399 2.335173 BFGS: 11 15:01:21 -29.427304 2.277004 BFGS: 12 15:01:21 -29.764533 2.219476 BFGS: 13 15:01:21 -30.093180 2.162596 BFGS: 14 15:01:21 -30.413345 2.106369 BFGS: 15 15:01:21 -30.725125 2.050816 BFGS: 16 15:01:21 -31.028622 1.995934 BFGS: 17 15:01:21 -31.323939 1.941754 BFGS: 18 15:01:21 -31.611183 1.888281 BFGS: 19 15:01:21 -31.890459 1.835523 BFGS: 20 15:01:21 -32.160378 1.788322 BFGS: 21 15:01:21 -32.424673 1.735770 BFGS: 22 15:01:21 -32.681155 1.684140 BFGS: 23 15:01:21 -32.929958 1.633365 BFGS: 24 15:01:21 -33.171268 1.583928 BFGS: 25 15:01:21 -33.405161 1.534755 BFGS: 26 15:01:22 -33.631728 1.486240 BFGS: 27 15:01:22 -33.851065 1.438375 BFGS: 28 15:01:22 -34.063271 1.391144 BFGS: 29 15:01:22 -34.268441 1.344552 BFGS: 30 15:01:22 -34.466669 1.298599 BFGS: 31 15:01:22 -34.658050 1.253258 BFGS: 32 15:01:22 -34.842678 1.208532 BFGS: 33 15:01:22 -35.020643 1.164432 BFGS: 34 15:01:22 -35.192039 1.120927 BFGS: 35 15:01:22 -35.356953 1.078035 BFGS: 36 15:01:22 -35.515478 1.035725 BFGS: 37 15:01:22 -35.667701 0.994006 BFGS: 38 15:01:22 -35.813710 0.952872 BFGS: 39 15:01:22 -35.953591 0.912306 BFGS: 40 15:01:22 -36.087432 0.872319 BFGS: 41 15:01:22 -36.215317 0.832901 BFGS: 42 15:01:22 -36.337330 0.794037 BFGS: 43 15:01:22 -36.453555 0.755732 BFGS: 44 15:01:22 -36.564075 0.717968 BFGS: 45 15:01:22 -36.668972 0.680748 BFGS: 46 15:01:22 -36.768326 0.644072 BFGS: 47 15:01:22 -36.862219 0.607924 BFGS: 48 15:01:22 -36.950729 0.572302 BFGS: 49 15:01:23 -37.033936 0.537206 BFGS: 50 15:01:23 -37.111917 0.502630 BFGS: 51 15:01:23 -37.184750 0.468557 BFGS: 52 15:01:23 -37.252510 0.434994 BFGS: 53 15:01:23 -37.315274 0.401939 BFGS: 54 15:01:23 -37.373116 0.369373 BFGS: 55 15:01:23 -37.426111 0.337315 BFGS: 56 15:01:23 -37.474332 0.305721 BFGS: 57 15:01:23 -37.517851 0.274616 BFGS: 58 15:01:23 -37.556741 0.243993 BFGS: 59 15:01:23 -37.591072 0.213846 BFGS: 60 15:01:23 -37.620916 0.184154 BFGS: 61 15:01:23 -37.646342 0.154934 BFGS: 62 15:01:23 -37.667419 0.126168 BFGS: 63 15:01:23 -37.684216 0.097858 BFGS: 64 15:01:23 -37.696800 0.069998 BFGS: 65 15:01:23 -37.705238 0.042584 BFGS: 66 15:01:23 -37.709596 0.015604 BFGS: 67 15:01:23 -37.710281 0.000206 BFGS: 68 15:01:23 -37.710281 0.000001 BFGS: 69 15:01:23 -37.710281 0.000000 Minimization converged after 69 steps. Maximum force component: 6.980285660251369e-31 eV/Angstrom Maximum stress component: 6.851325765618524e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.00000000e+00 0.00000000e+00 2.47331645e-33] [4.66408377e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.35792414e-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] [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]] cellpar = Cell([[13.068647345696714, -1.2300551861534528e-32, 1.9578308332198788e-32], [-2.7872504965710794e-32, 13.068647345696714, -2.4112620928717856e-17], [8.224877281103421e-32, -2.4112620928717986e-17, 13.068647345696714]]) forces = [[-2.81896152e-31 -2.68472525e-32 -1.37592169e-31] [ 3.08743404e-31 -3.50692236e-31 1.20812636e-31] [-3.53209166e-31 2.78540245e-31 -8.95924303e-32] [ 5.00030079e-31 -2.01354394e-31 1.34236263e-31] [-4.02708788e-32 -3.22167030e-31 -9.39653839e-32] [ 1.40948076e-31 6.98028566e-31 5.36945051e-32] [ 3.35590657e-32 1.34236263e-32 6.37622248e-32] [ 2.55048899e-31 5.30233238e-31 -9.78319540e-49] [-1.40948076e-31 7.38299445e-32 -4.02708788e-32] [ 8.72535708e-32 -1.94642581e-31 -8.72535708e-32] [-2.68472525e-32 -2.48337086e-31 -4.02708788e-32] [-2.01354394e-32 -1.34236263e-31 4.22844227e-31] [ 1.27524450e-31 3.89285162e-31 1.14100823e-31] [-1.34236263e-31 1.81218955e-31 3.35590657e-32] [-1.20812636e-31 2.68472525e-32 1.07389010e-31] [-2.88607965e-31 1.14100823e-31 1.14100823e-31] [ 6.71181313e-32 -3.82573349e-31 6.04063182e-32] [-7.38299445e-32 1.81218955e-31 1.00677197e-31] [-1.61083515e-31 5.63792303e-31 -2.14778020e-31] [-1.87930768e-31 -1.07389010e-31 -6.71181313e-33] [-1.34236263e-31 6.04063182e-32 -2.68472525e-32] [-3.49014283e-31 -2.01354394e-31 5.77215930e-31] [-2.48337086e-31 -2.41625273e-31 -1.20812636e-31] [-1.61083515e-31 2.68472525e-32 5.36945051e-32]] stress = [-6.85132577e-13 -6.85132577e-13 -6.85132577e-13 7.72107979e-29 1.07411574e-60 -3.77950250e-62] energy per atom = -1.5712617222551024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0