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 16:46:06 -25.190434 2.9502 BFGS: 1 16:46:06 -25.559882 2.8938 BFGS: 2 16:46:06 -25.988992 2.8279 BFGS: 3 16:46:06 -26.408301 2.7631 BFGS: 4 16:46:06 -26.817974 2.6994 BFGS: 5 16:46:06 -27.218160 2.6366 BFGS: 6 16:46:06 -27.609003 2.5748 BFGS: 7 16:46:06 -27.990631 2.5137 BFGS: 8 16:46:06 -28.363166 2.4535 BFGS: 9 16:46:06 -28.726720 2.3940 BFGS: 10 16:46:06 -29.081399 2.3352 BFGS: 11 16:46:06 -29.427304 2.2770 BFGS: 12 16:46:06 -29.764533 2.2195 BFGS: 13 16:46:06 -30.093180 2.1626 BFGS: 14 16:46:06 -30.413345 2.1064 BFGS: 15 16:46:06 -30.725125 2.0508 BFGS: 16 16:46:06 -31.028622 1.9959 BFGS: 17 16:46:06 -31.323939 1.9418 BFGS: 18 16:46:07 -31.611183 1.8883 BFGS: 19 16:46:07 -31.890459 1.8355 BFGS: 20 16:46:07 -32.160378 1.7883 BFGS: 21 16:46:07 -32.424673 1.7358 BFGS: 22 16:46:07 -32.681155 1.6841 BFGS: 23 16:46:07 -32.929958 1.6334 BFGS: 24 16:46:07 -33.171268 1.5839 BFGS: 25 16:46:07 -33.405161 1.5348 BFGS: 26 16:46:07 -33.631728 1.4862 BFGS: 27 16:46:07 -33.851065 1.4384 BFGS: 28 16:46:07 -34.063271 1.3911 BFGS: 29 16:46:07 -34.268441 1.3446 BFGS: 30 16:46:07 -34.466669 1.2986 BFGS: 31 16:46:07 -34.658050 1.2533 BFGS: 32 16:46:07 -34.842678 1.2085 BFGS: 33 16:46:07 -35.020643 1.1644 BFGS: 34 16:46:07 -35.192039 1.1209 BFGS: 35 16:46:07 -35.356953 1.0780 BFGS: 36 16:46:07 -35.515478 1.0357 BFGS: 37 16:46:07 -35.667701 0.9940 BFGS: 38 16:46:07 -35.813710 0.9529 BFGS: 39 16:46:07 -35.953591 0.9123 BFGS: 40 16:46:08 -36.087432 0.8723 BFGS: 41 16:46:08 -36.215317 0.8329 BFGS: 42 16:46:08 -36.337330 0.7940 BFGS: 43 16:46:08 -36.453555 0.7557 BFGS: 44 16:46:08 -36.564075 0.7180 BFGS: 45 16:46:08 -36.668972 0.6807 BFGS: 46 16:46:08 -36.768326 0.6441 BFGS: 47 16:46:08 -36.862219 0.6079 BFGS: 48 16:46:08 -36.950729 0.5723 BFGS: 49 16:46:08 -37.033936 0.5372 BFGS: 50 16:46:08 -37.111917 0.5026 BFGS: 51 16:46:08 -37.184750 0.4686 BFGS: 52 16:46:08 -37.252510 0.4350 BFGS: 53 16:46:08 -37.315274 0.4019 BFGS: 54 16:46:08 -37.373116 0.3694 BFGS: 55 16:46:08 -37.426111 0.3373 BFGS: 56 16:46:08 -37.474332 0.3057 BFGS: 57 16:46:08 -37.517851 0.2746 BFGS: 58 16:46:08 -37.556741 0.2440 BFGS: 59 16:46:08 -37.591072 0.2138 BFGS: 60 16:46:08 -37.620916 0.1842 BFGS: 61 16:46:08 -37.646342 0.1549 BFGS: 62 16:46:08 -37.667419 0.1262 BFGS: 63 16:46:09 -37.684216 0.0979 BFGS: 64 16:46:09 -37.696800 0.0700 BFGS: 65 16:46:09 -37.705238 0.0426 BFGS: 66 16:46:09 -37.709596 0.0156 BFGS: 67 16:46:09 -37.710281 0.0002 BFGS: 68 16:46:09 -37.710281 0.0000 BFGS: 69 16:46:09 -37.710281 0.0000 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