element(s): ['Br', 'Cs', 'Li'] AFLOW prototype label: A3BC2_oI12_71_af_b_e Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5217', '0.42418483', '0.34423926', '0.1908942', '0.78173248'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Br', 'Cs', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.28173248 0.5 0. ] [0. 0.5 0.5 ] [0.1908942 0. 0. ]] spacegroup = 71 cell = [[13.5217, 0, 0], [0, 4.6547, 0], [0, 0, 5.7357]] ========================================= Step Time Energy fmax BFGS: 0 09:15:46 -61.202902 6.879852 BFGS: 1 09:15:46 -62.056179 6.925636 BFGS: 2 09:15:46 -62.892318 6.968536 BFGS: 3 09:15:46 -63.710664 7.000586 BFGS: 4 09:15:46 -64.510522 7.026032 BFGS: 5 09:15:46 -65.291704 7.044851 BFGS: 6 09:15:46 -66.054296 7.059045 BFGS: 7 09:15:46 -66.798422 7.066008 BFGS: 8 09:15:46 -67.523861 7.061382 BFGS: 9 09:15:46 -68.231095 7.048190 BFGS: 10 09:15:46 -68.920739 7.031959 BFGS: 11 09:15:46 -69.593178 7.007897 BFGS: 12 09:15:46 -70.248044 6.966603 BFGS: 13 09:15:46 -70.885986 6.915298 BFGS: 14 09:15:46 -71.507550 6.853492 BFGS: 15 09:15:46 -72.113055 6.779682 BFGS: 16 09:15:46 -72.703165 6.703472 BFGS: 17 09:15:46 -73.278195 6.610811 BFGS: 18 09:15:47 -73.838176 6.502817 BFGS: 19 09:15:47 -74.384163 6.382744 BFGS: 20 09:15:47 -74.916575 6.245349 BFGS: 21 09:15:47 -75.435567 6.091790 BFGS: 22 09:15:47 -75.941017 5.927979 BFGS: 23 09:15:47 -76.433707 5.742591 BFGS: 24 09:15:47 -76.913159 5.542764 BFGS: 25 09:15:47 -77.380300 5.323347 BFGS: 26 09:15:47 -77.834457 5.100005 BFGS: 27 09:15:47 -78.274818 4.845813 BFGS: 28 09:15:47 -78.700712 4.569098 BFGS: 29 09:15:47 -79.112104 4.279062 BFGS: 30 09:15:47 -79.507323 3.961138 BFGS: 31 09:15:47 -79.885865 3.616670 BFGS: 32 09:15:47 -80.246187 3.248600 BFGS: 33 09:15:47 -80.586598 2.857038 BFGS: 34 09:15:47 -80.905046 2.440269 BFGS: 35 09:15:47 -81.199142 2.286212 BFGS: 36 09:15:47 -81.464176 2.416987 BFGS: 37 09:15:47 -81.697105 2.512431 BFGS: 38 09:15:47 -81.897604 2.559626 BFGS: 39 09:15:47 -82.066014 2.546556 BFGS: 40 09:15:47 -82.203133 2.450403 BFGS: 41 09:15:47 -82.300631 2.257829 BFGS: 42 09:15:47 -82.377105 1.977042 BFGS: 43 09:15:47 -82.451603 1.619361 BFGS: 44 09:15:47 -82.527750 1.353400 BFGS: 45 09:15:47 -82.597551 0.991763 BFGS: 46 09:15:47 -82.641408 0.335489 BFGS: 47 09:15:47 -82.645904 0.177317 BFGS: 48 09:15:47 -82.648018 0.154928 BFGS: 49 09:15:47 -82.649359 0.136082 BFGS: 50 09:15:47 -82.650703 0.096925 BFGS: 51 09:15:47 -82.651342 0.054717 BFGS: 52 09:15:47 -82.651495 0.033645 BFGS: 53 09:15:47 -82.651527 0.026345 BFGS: 54 09:15:47 -82.651545 0.015300 BFGS: 55 09:15:47 -82.651558 0.002912 BFGS: 56 09:15:47 -82.651560 0.000835 BFGS: 57 09:15:47 -82.651560 0.000236 BFGS: 58 09:15:47 -82.651560 0.000022 BFGS: 59 09:15:47 -82.651560 0.000001 BFGS: 60 09:15:47 -82.651560 0.000000 BFGS: 61 09:15:47 -82.651560 0.000000 BFGS: 62 09:15:47 -82.651560 0.000000 Minimization converged after 62 steps. Maximum force component: 6.988058697664385e-09 eV/Angstrom Maximum stress component: 1.2970414600845402e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 4.23828538e-16] [7.50000000e-01 5.00000000e-01 1.09810015e-15] [7.50000000e-01 1.44816789e-34 5.00000000e-01] [2.50000000e-01 2.03251634e-35 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.09979496e-49 7.74254598e-16] [2.03562396e-01 5.57441462e-38 2.87174591e-16] [7.96437604e-01 0.00000000e+00 1.24585756e-15] [7.03562396e-01 5.00000000e-01 5.00000000e-01] [2.96437604e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.566742734078167, -1.4909180831829738e-34, -3.6682610715517265e-15], [2.0050673931812423e-50, 4.737796947467958, 1.1255282098650336e-18], [-1.9075758157693746e-31, 1.9256173444519597e-19, 4.737796947420304]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.72764437e-11 7.38276001e-46 1.81645735e-26] [ 5.72764437e-11 -7.38276001e-46 -1.81645735e-26] [-5.72764437e-11 7.38276001e-46 1.81645735e-26] [ 5.72764437e-11 -7.38276001e-46 -1.81645735e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.98805870e-09 -9.00739587e-44 -2.21618344e-24] [-6.98805870e-09 9.00739587e-44 2.21618344e-24] [ 6.98805870e-09 -9.00739587e-44 -2.21618344e-24] [-6.98805870e-09 9.00739587e-44 2.21618344e-24]] stress = [ 2.71012121e-11 1.29704146e-10 9.26273972e-11 -1.09824078e-33 4.65460627e-43 -2.25914984e-62] energy per atom = -6.887630013659251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3BC2_oI12_71_af_b_e, while relaxed is A3BC2_tI12_139_ad_b_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.