element(s): ['Cu', 'Ti'] AFLOW prototype label: A4B3_tI14_139_2e_ae Parameter names: ['a', 'c/a', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1601', '6.5168824', '0.86640082', '0.57227128', '0.70712012'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.86640082] [0. 0. 0.57227128] [0. 0. 0. ] [0. 0. 0.70712012]] spacegroup = 139 cell = [[3.1601, 0, 0], [0, 3.1601, 0], [0, 0, 20.594]] ========================================= Step Time Energy fmax BFGS: 0 18:23:54 -166.162336 16.6585 BFGS: 1 18:23:54 -168.915707 15.8615 BFGS: 2 18:23:54 -170.340774 14.5047 BFGS: 3 18:23:54 -171.479488 13.1808 BFGS: 4 18:23:54 -172.475252 12.0572 BFGS: 5 18:23:54 -173.315322 11.0260 BFGS: 6 18:23:54 -174.039174 10.0982 BFGS: 7 18:23:54 -174.666905 9.2601 BFGS: 8 18:23:54 -175.216005 8.4855 BFGS: 9 18:23:54 -175.698526 7.7770 BFGS: 10 18:23:54 -176.124624 7.1195 BFGS: 11 18:23:54 -176.502552 6.5209 BFGS: 12 18:23:54 -176.839235 5.9531 BFGS: 13 18:23:54 -177.139511 5.4230 BFGS: 14 18:23:54 -177.407863 4.9270 BFGS: 15 18:23:54 -177.648020 4.4622 BFGS: 16 18:23:54 -177.863291 4.0304 BFGS: 17 18:23:54 -178.056159 3.6200 BFGS: 18 18:23:54 -178.228979 3.2344 BFGS: 19 18:23:54 -178.383741 2.8721 BFGS: 20 18:23:54 -178.522343 2.5394 BFGS: 21 18:23:54 -178.646732 2.2268 BFGS: 22 18:23:54 -178.757780 1.9260 BFGS: 23 18:23:54 -178.856731 1.6447 BFGS: 24 18:23:54 -178.944709 1.3819 BFGS: 25 18:23:54 -179.023261 1.1474 BFGS: 26 18:23:54 -179.092895 0.9191 BFGS: 27 18:23:55 -179.154523 0.7397 BFGS: 28 18:23:55 -179.208906 0.7903 BFGS: 29 18:23:55 -179.257127 0.8294 BFGS: 30 18:23:55 -179.300153 0.8585 BFGS: 31 18:23:55 -179.338171 0.8642 BFGS: 32 18:23:55 -179.371606 0.8579 BFGS: 33 18:23:55 -179.400969 0.8386 BFGS: 34 18:23:55 -179.426718 0.8121 BFGS: 35 18:23:55 -179.449393 0.7635 BFGS: 36 18:23:55 -179.469045 0.6984 BFGS: 37 18:23:55 -179.485792 0.6128 BFGS: 38 18:23:55 -179.500089 0.4997 BFGS: 39 18:23:55 -179.510454 0.3581 BFGS: 40 18:23:55 -179.515927 0.2531 BFGS: 41 18:23:55 -179.518238 0.1802 BFGS: 42 18:23:55 -179.520864 0.0585 BFGS: 43 18:23:55 -179.521647 0.0393 BFGS: 44 18:23:55 -179.521742 0.0136 BFGS: 45 18:23:55 -179.521748 0.0031 BFGS: 46 18:23:55 -179.521749 0.0008 BFGS: 47 18:23:55 -179.521749 0.0001 BFGS: 48 18:23:55 -179.521749 0.0000 BFGS: 49 18:23:55 -179.521749 0.0000 BFGS: 50 18:23:55 -179.521749 0.0000 BFGS: 51 18:23:55 -179.521749 0.0000 BFGS: 52 18:23:55 -179.521749 0.0000 BFGS: 53 18:23:55 -179.521749 0.0000 Minimization converged after 53 steps. Maximum force component: 1.629746062966975e-09 eV/Angstrom Maximum stress component: 6.456256243872708e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 8.71177718e-01] [0.00000000e+00 4.76792313e-32 1.28822282e-01] [5.00000000e-01 5.00000000e-01 3.71177718e-01] [5.00000000e-01 5.00000000e-01 6.28822282e-01] [0.00000000e+00 0.00000000e+00 5.74235330e-01] [0.00000000e+00 0.00000000e+00 4.25764670e-01] [5.00000000e-01 5.00000000e-01 7.42353295e-02] [5.00000000e-01 5.00000000e-01 9.25764670e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 7.03820662e-01] [1.75265904e-34 3.17861542e-32 2.96179338e-01] [5.00000000e-01 5.00000000e-01 2.03820662e-01] [5.00000000e-01 5.00000000e-01 7.96179338e-01]] cellpar = Cell([[3.102219053737394, 7.209012767969944e-36, -3.176088368524166e-32], [4.678211601216766e-36, 3.10221905373739, -2.334460553852171e-16], [1.201679647590649e-33, -1.6163599571805112e-15, 23.42309641565706]]) forces = [[-3.05902416e-31 -1.12464050e-25 1.62974606e-09] [-2.29426812e-31 1.12464050e-25 -1.62974606e-09] [-2.86783515e-31 -1.12464050e-25 1.62974606e-09] [-3.05902416e-31 1.12464050e-25 -1.62974606e-09] [-1.14713406e-31 -6.72424124e-26 9.74427448e-10] [-1.82824491e-31 6.72424124e-26 -9.74427448e-10] [ 1.52951208e-31 -6.72424124e-26 9.74427448e-10] [-6.11804833e-31 6.72424124e-26 -9.74427448e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.52951208e-31 4.62813294e-26 -6.70677109e-10] [-7.64756041e-32 -4.62813294e-26 6.70677109e-10] [-7.64756041e-32 4.62814058e-26 -6.70677109e-10] [ 3.44078775e-44 -4.62813294e-26 6.70677109e-10]] stress = [-3.54697460e-11 -3.54697460e-11 -6.45625624e-11 2.74354646e-25 -1.87009356e-43 8.04590609e-58] energy per atom = -12.822982063232946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0