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 16:39:08 -6.944734 3.3043 BFGS: 1 16:39:08 -7.460385 3.2564 BFGS: 2 16:39:08 -7.965394 3.1255 BFGS: 3 16:39:08 -8.422829 2.9209 BFGS: 4 16:39:08 -8.829834 2.6524 BFGS: 5 16:39:08 -9.186005 2.3297 BFGS: 6 16:39:08 -9.492952 2.0590 BFGS: 7 16:39:08 -9.753908 1.8902 BFGS: 8 16:39:08 -9.964801 1.7102 BFGS: 9 16:39:08 -10.130151 1.5223 BFGS: 10 16:39:08 -10.261138 1.3239 BFGS: 11 16:39:08 -10.366087 1.1116 BFGS: 12 16:39:08 -10.450153 0.8823 BFGS: 13 16:39:08 -10.515644 0.6332 BFGS: 14 16:39:08 -10.562526 0.5044 BFGS: 15 16:39:08 -10.588217 0.5023 BFGS: 16 16:39:08 -10.596386 0.3791 BFGS: 17 16:39:08 -10.603832 0.1581 BFGS: 18 16:39:08 -10.605755 0.1802 BFGS: 19 16:39:08 -10.615398 0.2457 BFGS: 20 16:39:08 -10.627367 0.2701 BFGS: 21 16:39:08 -10.638706 0.2525 BFGS: 22 16:39:08 -10.648305 0.2103 BFGS: 23 16:39:08 -10.655471 0.1717 BFGS: 24 16:39:08 -10.659325 0.1321 BFGS: 25 16:39:08 -10.660145 0.1716 BFGS: 26 16:39:08 -10.661650 0.2199 BFGS: 27 16:39:08 -10.664875 0.2803 BFGS: 28 16:39:08 -10.670938 0.3387 BFGS: 29 16:39:08 -10.677513 0.3695 BFGS: 30 16:39:08 -10.684532 0.3840 BFGS: 31 16:39:08 -10.691844 0.3863 BFGS: 32 16:39:08 -10.699321 0.3772 BFGS: 33 16:39:08 -10.706841 0.3560 BFGS: 34 16:39:08 -10.714258 0.3197 BFGS: 35 16:39:08 -10.721358 0.2623 BFGS: 36 16:39:08 -10.727069 0.1822 BFGS: 37 16:39:08 -10.731232 0.0755 BFGS: 38 16:39:08 -10.733036 0.0545 BFGS: 39 16:39:08 -10.734376 0.0581 BFGS: 40 16:39:08 -10.734853 0.0778 BFGS: 41 16:39:08 -10.736105 0.1076 BFGS: 42 16:39:08 -10.737949 0.1248 BFGS: 43 16:39:08 -10.740869 0.1169 BFGS: 44 16:39:08 -10.743253 0.0678 BFGS: 45 16:39:08 -10.744078 0.0172 BFGS: 46 16:39:08 -10.744231 0.0050 BFGS: 47 16:39:08 -10.744243 0.0011 BFGS: 48 16:39:08 -10.744243 0.0002 BFGS: 49 16:39:08 -10.744243 0.0000 BFGS: 50 16:39:08 -10.744243 0.0000 BFGS: 51 16:39:09 -10.744243 0.0000 BFGS: 52 16:39:09 -10.744243 0.0000 BFGS: 53 16:39:09 -10.744243 0.0000 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