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 16:09:27 -25.190434 2.950250 BFGS: 1 16:09:28 -25.559882 2.893784 BFGS: 2 16:09:28 -25.988992 2.827893 BFGS: 3 16:09:28 -26.408301 2.763103 BFGS: 4 16:09:28 -26.817974 2.699383 BFGS: 5 16:09:28 -27.218160 2.636614 BFGS: 6 16:09:29 -27.609003 2.574752 BFGS: 7 16:09:29 -27.990631 2.513746 BFGS: 8 16:09:30 -28.363166 2.453518 BFGS: 9 16:09:30 -28.726720 2.394000 BFGS: 10 16:09:30 -29.081399 2.335173 BFGS: 11 16:09:31 -29.427304 2.277004 BFGS: 12 16:09:31 -29.764533 2.219476 BFGS: 13 16:09:32 -30.093180 2.162596 BFGS: 14 16:09:32 -30.413345 2.106369 BFGS: 15 16:09:33 -30.725125 2.050816 BFGS: 16 16:09:33 -31.028622 1.995934 BFGS: 17 16:09:34 -31.323939 1.941754 BFGS: 18 16:09:35 -31.611183 1.888281 BFGS: 19 16:09:35 -31.890459 1.835523 BFGS: 20 16:09:35 -32.160378 1.788322 BFGS: 21 16:09:35 -32.424673 1.735770 BFGS: 22 16:09:36 -32.681155 1.684140 BFGS: 23 16:09:37 -32.929958 1.633365 BFGS: 24 16:09:38 -33.171268 1.583928 BFGS: 25 16:09:38 -33.405161 1.534755 BFGS: 26 16:09:39 -33.631728 1.486240 BFGS: 27 16:09:40 -33.851065 1.438375 BFGS: 28 16:09:40 -34.063271 1.391144 BFGS: 29 16:09:41 -34.268441 1.344552 BFGS: 30 16:09:41 -34.466669 1.298599 BFGS: 31 16:09:42 -34.658050 1.253258 BFGS: 32 16:09:42 -34.842678 1.208532 BFGS: 33 16:09:43 -35.020643 1.164432 BFGS: 34 16:09:43 -35.192039 1.120927 BFGS: 35 16:09:44 -35.356953 1.078035 BFGS: 36 16:09:44 -35.515478 1.035725 BFGS: 37 16:09:44 -35.667701 0.994006 BFGS: 38 16:09:45 -35.813710 0.952872 BFGS: 39 16:09:45 -35.953591 0.912306 BFGS: 40 16:09:45 -36.087432 0.872319 BFGS: 41 16:09:46 -36.215317 0.832901 BFGS: 42 16:09:46 -36.337330 0.794037 BFGS: 43 16:09:46 -36.453555 0.755732 BFGS: 44 16:09:46 -36.564075 0.717968 BFGS: 45 16:09:47 -36.668972 0.680748 BFGS: 46 16:09:47 -36.768326 0.644072 BFGS: 47 16:09:47 -36.862219 0.607924 BFGS: 48 16:09:47 -36.950729 0.572302 BFGS: 49 16:09:47 -37.033936 0.537206 BFGS: 50 16:09:47 -37.111917 0.502630 BFGS: 51 16:09:48 -37.184750 0.468557 BFGS: 52 16:09:49 -37.252510 0.434994 BFGS: 53 16:09:49 -37.315274 0.401939 BFGS: 54 16:09:49 -37.373116 0.369373 BFGS: 55 16:09:49 -37.426111 0.337315 BFGS: 56 16:09:50 -37.474332 0.305721 BFGS: 57 16:09:50 -37.517851 0.274616 BFGS: 58 16:09:50 -37.556741 0.243993 BFGS: 59 16:09:51 -37.591072 0.213846 BFGS: 60 16:09:51 -37.620916 0.184154 BFGS: 61 16:09:51 -37.646342 0.154934 BFGS: 62 16:09:51 -37.667419 0.126168 BFGS: 63 16:09:51 -37.684216 0.097858 BFGS: 64 16:09:51 -37.696800 0.069998 BFGS: 65 16:09:51 -37.705238 0.042584 BFGS: 66 16:09:52 -37.709596 0.015604 BFGS: 67 16:09:52 -37.710281 0.000206 BFGS: 68 16:09:52 -37.710281 0.000001 BFGS: 69 16:09:52 -37.710281 0.000000 Minimization converged after 69 steps. Maximum force component: 7.2487581856456525e-31 eV/Angstrom Maximum stress component: 6.851367382616298e-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 = [[1.45601983e-33 6.82545996e-33 5.36679236e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.84221554e-35] [5.00000000e-01 8.37063071e-33 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, 9.882181739599068e-33, 1.4648239784660948e-35], [-5.3345218730102096e-34, 13.068647345696714, 5.896291688169227e-18], [-3.744900013181299e-36, 5.896291688169234e-18, 13.068647345696714]]) forces = [[ 1.07389010e-31 3.82573349e-31 1.07389010e-31] [-2.68472525e-32 1.61083515e-31 -1.94642581e-31] [ 1.07389010e-31 -1.20812636e-31 1.27524450e-31] [-2.68472525e-32 -2.55048899e-31 1.34236263e-32] [ 8.05417576e-32 1.34236263e-31 6.46012014e-32] [ 1.26685473e-31 -2.95319778e-31 -8.05417576e-32] [ 3.85929255e-32 -3.87607209e-31 1.00677197e-31] [-1.87930768e-31 9.52238489e-32 -2.68472525e-32] [-6.71181313e-33 -3.02822526e-50 -6.71181313e-32] [ 1.47659889e-31 1.07389010e-31 2.08066207e-31] [ 3.75861536e-31 -6.04063182e-32 3.35590657e-32] [-2.68472525e-32 1.27524450e-31 1.40948076e-31] [-2.81896152e-31 -1.67795328e-31 3.89285162e-31] [ 3.35590657e-33 -4.39623760e-31 5.00030079e-31] [ 8.05417576e-32 -2.95319778e-31 -2.68472525e-31] [-1.47659889e-31 -6.71181313e-33 -3.35590657e-32] [ 4.02708788e-32 -4.49691480e-31 7.24875819e-31] [ 1.34236263e-32 -6.20842715e-31 4.29556041e-31] [-2.95319778e-31 8.05417576e-32 2.95319778e-31] [ 2.14778020e-31 -4.36267854e-32 -3.69149722e-32] [-8.05417576e-32 1.00677197e-31 2.01354394e-32] [-3.08743404e-31 -1.61083515e-31 1.27524450e-31] [ 4.69826919e-32 6.30910435e-31 -1.40948076e-31] [ 5.36945051e-32 -5.36945051e-32 -5.36945051e-32]] stress = [-6.85136738e-13 -6.85136738e-13 -6.85136738e-13 1.25047228e-31 -2.40568039e-35 -1.22511327e-53] 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