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_NordAlbeErhart_2003_GaN__SM_333071728528_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 -21.568299 4.6877 BFGS: 1 16:39:08 -22.048821 2.7794 BFGS: 2 16:39:08 -22.317540 1.0090 BFGS: 3 16:39:08 -22.377146 0.2311 BFGS: 4 16:39:08 -22.385809 0.2344 BFGS: 5 16:39:08 -22.414890 0.3041 BFGS: 6 16:39:08 -22.418394 0.3028 BFGS: 7 16:39:08 -22.439327 0.2839 BFGS: 8 16:39:08 -22.450613 0.2972 BFGS: 9 16:39:08 -22.465931 0.3493 BFGS: 10 16:39:08 -22.483344 0.3535 BFGS: 11 16:39:08 -22.500956 0.3275 BFGS: 12 16:39:08 -22.517089 0.2836 BFGS: 13 16:39:08 -22.530666 0.2320 BFGS: 14 16:39:08 -22.541367 0.1786 BFGS: 15 16:39:08 -22.549488 0.1555 BFGS: 16 16:39:08 -22.556838 0.1351 BFGS: 17 16:39:08 -22.563375 0.0937 BFGS: 18 16:39:08 -22.566973 0.0546 BFGS: 19 16:39:08 -22.567538 0.0581 BFGS: 20 16:39:08 -22.567774 0.0612 BFGS: 21 16:39:08 -22.567879 0.0608 BFGS: 22 16:39:08 -22.568137 0.0553 BFGS: 23 16:39:08 -22.568520 0.0414 BFGS: 24 16:39:08 -22.568962 0.0214 BFGS: 25 16:39:08 -22.569174 0.0174 BFGS: 26 16:39:08 -22.569215 0.0129 BFGS: 27 16:39:08 -22.569223 0.0125 BFGS: 28 16:39:08 -22.569231 0.0126 BFGS: 29 16:39:08 -22.569254 0.0113 BFGS: 30 16:39:08 -22.569284 0.0079 BFGS: 31 16:39:08 -22.569312 0.0028 BFGS: 32 16:39:08 -22.569321 0.0014 BFGS: 33 16:39:09 -22.569322 0.0003 BFGS: 34 16:39:09 -22.569322 0.0000 BFGS: 35 16:39:09 -22.569322 0.0000 BFGS: 36 16:39:09 -22.569322 0.0000 BFGS: 37 16:39:09 -22.569322 0.0000 Minimization converged after 37 steps. Maximum force component: 4.0853803118245935e-09 eV/Angstrom Maximum stress component: 1.0058968269679586e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.32377017 0.35466486 0.25 ] [0.67622983 0.64533514 0.75 ] [0.67622983 0.35466486 0.25 ] [0.32377017 0.64533514 0.75 ] [0.82377017 0.85466486 0.25 ] [0.17622983 0.14533514 0.75 ] [0.17622983 0.85466486 0.25 ] [0.82377017 0.14533514 0.75 ]] cellpar = Cell([[7.157513462144735, -5.542080477625173e-36, 0.0], [-8.959783934370664e-37, 4.929035910963897, 0.0], [0.0, 0.0, 4.551063153827159]]) forces = [[ 4.08538031e-09 -5.52689266e-11 1.88227560e-24] [-4.08538031e-09 5.52689266e-11 -1.88227560e-24] [-4.08538031e-09 -5.52689266e-11 -1.88227560e-24] [ 4.08538031e-09 5.52689266e-11 1.88227560e-24] [ 4.08538031e-09 -5.52689266e-11 3.76455121e-24] [-4.08538031e-09 5.52689266e-11 -3.76455121e-24] [-4.08538031e-09 -5.52689266e-11 -3.76455121e-24] [ 4.08538031e-09 5.52689266e-11 3.76455121e-24]] stress = [ 1.00589683e-10 -3.68107069e-11 -7.86188482e-11 0.00000000e+00 0.00000000e+00 2.14580354e-47] energy per atom = -2.821165304536801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0