element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 12:53:12 -6.944734 3.304349 BFGS: 1 12:53:12 -7.460385 3.256422 BFGS: 2 12:53:13 -7.965394 3.125450 BFGS: 3 12:53:13 -8.422829 2.920911 BFGS: 4 12:53:13 -8.829834 2.652416 BFGS: 5 12:53:13 -9.186005 2.329682 BFGS: 6 12:53:13 -9.492952 2.058966 BFGS: 7 12:53:13 -9.753908 1.890167 BFGS: 8 12:53:13 -9.964801 1.710152 BFGS: 9 12:53:13 -10.130151 1.522287 BFGS: 10 12:53:13 -10.261138 1.323879 BFGS: 11 12:53:13 -10.366088 1.111642 BFGS: 12 12:53:13 -10.450153 0.882346 BFGS: 13 12:53:13 -10.515644 0.633197 BFGS: 14 12:53:13 -10.562526 0.504436 BFGS: 15 12:53:13 -10.588217 0.502324 BFGS: 16 12:53:13 -10.596386 0.379092 BFGS: 17 12:53:13 -10.603832 0.158059 BFGS: 18 12:53:13 -10.605755 0.180174 BFGS: 19 12:53:13 -10.615398 0.245713 BFGS: 20 12:53:14 -10.627368 0.270116 BFGS: 21 12:53:14 -10.638706 0.252443 BFGS: 22 12:53:14 -10.648305 0.210324 BFGS: 23 12:53:14 -10.655472 0.171748 BFGS: 24 12:53:14 -10.659325 0.132130 BFGS: 25 12:53:14 -10.660144 0.171553 BFGS: 26 12:53:14 -10.661650 0.219945 BFGS: 27 12:53:14 -10.664875 0.280289 BFGS: 28 12:53:14 -10.670939 0.338724 BFGS: 29 12:53:14 -10.677515 0.369467 BFGS: 30 12:53:14 -10.684534 0.383960 BFGS: 31 12:53:14 -10.691846 0.386240 BFGS: 32 12:53:14 -10.699324 0.377205 BFGS: 33 12:53:14 -10.706843 0.355942 BFGS: 34 12:53:14 -10.714260 0.319670 BFGS: 35 12:53:14 -10.721359 0.262299 BFGS: 36 12:53:14 -10.727070 0.182193 BFGS: 37 12:53:14 -10.731232 0.075419 BFGS: 38 12:53:15 -10.733035 0.054464 BFGS: 39 12:53:15 -10.734375 0.058175 BFGS: 40 12:53:15 -10.734852 0.077850 BFGS: 41 12:53:15 -10.736106 0.107619 BFGS: 42 12:53:15 -10.737951 0.124823 BFGS: 43 12:53:15 -10.740872 0.116890 BFGS: 44 12:53:15 -10.743255 0.067700 BFGS: 45 12:53:15 -10.744078 0.017203 BFGS: 46 12:53:15 -10.744231 0.004975 BFGS: 47 12:53:15 -10.744243 0.001051 BFGS: 48 12:53:15 -10.744243 0.000169 BFGS: 49 12:53:15 -10.744243 0.000025 BFGS: 50 12:53:15 -10.744243 0.000004 BFGS: 51 12:53:15 -10.744243 0.000000 BFGS: 52 12:53:15 -10.744243 0.000000 BFGS: 53 12:53:15 -10.744243 0.000000 Minimization converged after 53 steps. Maximum force component: 5.801164871827719e-10 eV/Angstrom Maximum stress component: 8.162828693577915e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.32110625 0.31518794 0.25 ] [0.67889375 0.68481206 0.75 ] [0.67889375 0.31518794 0.25 ] [0.32110625 0.68481206 0.75 ] [0.82110625 0.81518794 0.25 ] [0.17889375 0.18481206 0.75 ] [0.17889375 0.81518794 0.25 ] [0.82110625 0.18481206 0.75 ]] cellpar = Cell([[6.420296766879053, 4.102595400715515e-38, 0.0], [2.952746924223459e-36, 4.536817488625845, 0.0], [0.0, 0.0, 4.367213707979502]]) forces = [[ 2.20073398e-10 5.80116487e-10 1.29192156e-30] [-2.20073398e-10 -5.80116487e-10 -1.29192156e-30] [-2.20073398e-10 5.80116487e-10 4.30640520e-31] [ 2.20073398e-10 -5.80116487e-10 -4.30640520e-31] [ 2.20073398e-10 5.80116487e-10 -8.61281040e-31] [-2.20073398e-10 -5.80116487e-10 8.61281040e-31] [-2.20073398e-10 5.80116487e-10 4.30640520e-31] [ 2.20073398e-10 -5.80116487e-10 -4.30640520e-31]] stress = [ 5.37313685e-11 8.16282869e-11 7.35192010e-11 0.00000000e+00 0.00000000e+00 -8.44236483e-48] energy per atom = -1.343030393624313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0