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: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== 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 09:41:19 -6.944734 3.304349 BFGS: 1 09:41:19 -7.460385 3.256420 BFGS: 2 09:41:19 -7.965394 3.125451 BFGS: 3 09:41:19 -8.422829 2.920910 BFGS: 4 09:41:19 -8.829834 2.652416 BFGS: 5 09:41:19 -9.186005 2.329682 BFGS: 6 09:41:19 -9.492952 2.058966 BFGS: 7 09:41:19 -9.753908 1.890166 BFGS: 8 09:41:19 -9.964801 1.710152 BFGS: 9 09:41:19 -10.130151 1.522286 BFGS: 10 09:41:19 -10.261138 1.323879 BFGS: 11 09:41:19 -10.366087 1.111643 BFGS: 12 09:41:19 -10.450153 0.882346 BFGS: 13 09:41:20 -10.515644 0.633198 BFGS: 14 09:41:20 -10.562526 0.504438 BFGS: 15 09:41:20 -10.588217 0.502324 BFGS: 16 09:41:20 -10.596386 0.379093 BFGS: 17 09:41:20 -10.603832 0.158056 BFGS: 18 09:41:20 -10.605755 0.180174 BFGS: 19 09:41:20 -10.615398 0.245716 BFGS: 20 09:41:20 -10.627367 0.270128 BFGS: 21 09:41:20 -10.638706 0.252457 BFGS: 22 09:41:20 -10.648305 0.210339 BFGS: 23 09:41:20 -10.655471 0.171747 BFGS: 24 09:41:20 -10.659325 0.132123 BFGS: 25 09:41:20 -10.660145 0.171551 BFGS: 26 09:41:20 -10.661650 0.219937 BFGS: 27 09:41:20 -10.664875 0.280285 BFGS: 28 09:41:20 -10.670938 0.338721 BFGS: 29 09:41:20 -10.677513 0.369471 BFGS: 30 09:41:20 -10.684532 0.383966 BFGS: 31 09:41:20 -10.691844 0.386251 BFGS: 32 09:41:20 -10.699321 0.377221 BFGS: 33 09:41:21 -10.706841 0.355960 BFGS: 34 09:41:21 -10.714258 0.319693 BFGS: 35 09:41:21 -10.721358 0.262327 BFGS: 36 09:41:21 -10.727069 0.182229 BFGS: 37 09:41:21 -10.731232 0.075454 BFGS: 38 09:41:21 -10.733036 0.054466 BFGS: 39 09:41:21 -10.734376 0.058144 BFGS: 40 09:41:21 -10.734853 0.077837 BFGS: 41 09:41:21 -10.736105 0.107589 BFGS: 42 09:41:21 -10.737949 0.124797 BFGS: 43 09:41:21 -10.740869 0.116911 BFGS: 44 09:41:21 -10.743253 0.067762 BFGS: 45 09:41:21 -10.744078 0.017236 BFGS: 46 09:41:21 -10.744231 0.004981 BFGS: 47 09:41:21 -10.744243 0.001054 BFGS: 48 09:41:21 -10.744243 0.000170 BFGS: 49 09:41:21 -10.744243 0.000026 BFGS: 50 09:41:21 -10.744243 0.000004 BFGS: 51 09:41:21 -10.744243 0.000000 BFGS: 52 09:41:22 -10.744243 0.000000 BFGS: 53 09:41:22 -10.744243 0.000000 Minimization converged after 53 steps. Maximum force component: 5.813083660266561e-10 eV/Angstrom Maximum stress component: 8.153544818058664e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.32110624 0.31518791 0.25 ] [0.67889376 0.68481209 0.75 ] [0.67889376 0.31518791 0.25 ] [0.32110624 0.68481209 0.75 ] [0.82110624 0.81518791 0.25 ] [0.17889376 0.18481209 0.75 ] [0.17889376 0.81518791 0.25 ] [0.82110624 0.18481209 0.75 ]] cellpar = Cell([[6.42029669796482, 4.6480677664182456e-36, 0.0], [8.605337785404592e-36, 4.53681724769666, 0.0], [0.0, 0.0, 4.367213921121939]]) forces = [[ 2.10049296e-10 5.81308366e-10 1.07660135e-31] [-2.10049296e-10 -5.81308366e-10 -1.07660135e-31] [-2.10049296e-10 5.81308366e-10 -1.07660135e-31] [ 2.10049296e-10 -5.81308366e-10 1.07660135e-31] [ 2.10049296e-10 5.81308366e-10 2.15320270e-31] [-2.10049296e-10 -5.81308366e-10 -2.15320270e-31] [-2.10049296e-10 5.81308366e-10 0.00000000e+00] [ 2.10049296e-10 -5.81308366e-10 0.00000000e+00]] stress = [5.29114018e-11 8.15354482e-11 7.35134916e-11 0.00000000e+00 0.00000000e+00 5.28961531e-35] energy per atom = -1.3430303934382724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0