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 15:43:08 -166.162336 16.658454 BFGS: 1 15:43:08 -168.915707 15.861462 BFGS: 2 15:43:08 -170.340774 14.504733 BFGS: 3 15:43:09 -171.479488 13.180753 BFGS: 4 15:43:09 -172.475252 12.057178 BFGS: 5 15:43:09 -173.315322 11.025953 BFGS: 6 15:43:09 -174.039174 10.098157 BFGS: 7 15:43:09 -174.666905 9.260113 BFGS: 8 15:43:09 -175.216005 8.485526 BFGS: 9 15:43:09 -175.698526 7.776962 BFGS: 10 15:43:09 -176.124624 7.119490 BFGS: 11 15:43:09 -176.502552 6.520865 BFGS: 12 15:43:09 -176.839235 5.953134 BFGS: 13 15:43:09 -177.139511 5.423018 BFGS: 14 15:43:09 -177.407863 4.927050 BFGS: 15 15:43:09 -177.648020 4.462209 BFGS: 16 15:43:09 -177.863291 4.030447 BFGS: 17 15:43:09 -178.056159 3.619957 BFGS: 18 15:43:09 -178.228979 3.234402 BFGS: 19 15:43:09 -178.383741 2.872061 BFGS: 20 15:43:09 -178.522343 2.539397 BFGS: 21 15:43:09 -178.646732 2.226797 BFGS: 22 15:43:09 -178.757780 1.926021 BFGS: 23 15:43:09 -178.856731 1.644727 BFGS: 24 15:43:09 -178.944709 1.381915 BFGS: 25 15:43:09 -179.023261 1.147354 BFGS: 26 15:43:09 -179.092895 0.919143 BFGS: 27 15:43:09 -179.154523 0.739701 BFGS: 28 15:43:09 -179.208906 0.790264 BFGS: 29 15:43:09 -179.257127 0.829428 BFGS: 30 15:43:09 -179.300153 0.858529 BFGS: 31 15:43:09 -179.338171 0.864234 BFGS: 32 15:43:09 -179.371606 0.857932 BFGS: 33 15:43:09 -179.400969 0.838557 BFGS: 34 15:43:09 -179.426718 0.812141 BFGS: 35 15:43:09 -179.449393 0.763539 BFGS: 36 15:43:09 -179.469045 0.698365 BFGS: 37 15:43:09 -179.485792 0.612838 BFGS: 38 15:43:09 -179.500089 0.499651 BFGS: 39 15:43:09 -179.510454 0.358098 BFGS: 40 15:43:09 -179.515927 0.253100 BFGS: 41 15:43:09 -179.518238 0.180229 BFGS: 42 15:43:09 -179.520864 0.058510 BFGS: 43 15:43:09 -179.521647 0.039341 BFGS: 44 15:43:09 -179.521742 0.013606 BFGS: 45 15:43:09 -179.521748 0.003075 BFGS: 46 15:43:09 -179.521749 0.000766 BFGS: 47 15:43:09 -179.521749 0.000116 BFGS: 48 15:43:09 -179.521749 0.000034 BFGS: 49 15:43:10 -179.521749 0.000007 BFGS: 50 15:43:10 -179.521749 0.000001 BFGS: 51 15:43:10 -179.521749 0.000000 BFGS: 52 15:43:10 -179.521749 0.000000 BFGS: 53 15:43:10 -179.521749 0.000000 Minimization converged after 53 steps. Maximum force component: 1.6297110418273406e-09 eV/Angstrom Maximum stress component: 6.456776341556931e-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 3.97326927e-32 1.28822282e-01] [5.00000000e-01 5.00000000e-01 3.71177718e-01] [5.00000000e-01 5.00000000e-01 6.28822282e-01] [9.74661141e-34 0.00000000e+00 5.74235330e-01] [1.72062986e-33 3.17861542e-32 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] [2.58296076e-33 0.00000000e+00 7.03820662e-01] [2.57638680e-33 0.00000000e+00 2.96179338e-01] [5.00000000e-01 5.00000000e-01 2.03820662e-01] [5.00000000e-01 5.00000000e-01 7.96179338e-01]] cellpar = Cell([[3.102219053737392, 2.7232930271454614e-36, 5.293512344981289e-32], [2.65744868219496e-36, 3.1022190537373904, 1.6502212736959267e-16], [2.514768273121371e-30, 1.1527526898599286e-15, 23.42309641565705]]) forces = [[ 1.74970275e-40 8.02051853e-26 1.62971104e-09] [ 3.05902416e-31 -8.02051853e-26 -1.62971104e-09] [ 1.74970275e-40 8.02051853e-26 1.62971104e-09] [-3.05902417e-31 -8.02051853e-26 -1.62971104e-09] [-9.17707249e-31 4.79643128e-26 9.74575096e-10] [-1.22360967e-30 -4.79643128e-26 -9.74575096e-10] [-4.58853624e-31 4.79637010e-26 9.74575096e-10] [-3.05902416e-31 -4.79637010e-26 -9.74575096e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.20244740e-41 -3.30155295e-26 -6.70851552e-10] [ 7.20244740e-41 3.30155295e-26 6.70851552e-10] [-7.20244740e-41 -3.30155295e-26 -6.70851552e-10] [ 7.20244740e-41 3.30155295e-26 6.70851552e-10]] stress = [-3.54742141e-11 -3.54742141e-11 -6.45677634e-11 -1.01081494e-25 -8.14225971e-33 -1.27467936e-47] energy per atom = -12.82298206323293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0