element(s): ['Ga'] AFLOW prototype label: A_cI12_220_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0491'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.375 0. 0.25 ]] spacegroup = 220 cell = [[6.0491, 0, 0], [0, 6.0491, 0], [0, 0, 6.0491]] ========================================= Step Time Energy fmax BFGS: 0 15:45:03 -6.566860 3.428791 BFGS: 1 15:45:03 -7.075627 3.493250 BFGS: 2 15:45:03 -7.603607 3.543877 BFGS: 3 15:45:03 -8.137993 3.578561 BFGS: 4 15:45:03 -8.676351 3.596763 BFGS: 5 15:45:03 -9.216175 3.598025 BFGS: 6 15:45:03 -9.754893 3.581966 BFGS: 7 15:45:03 -10.289883 3.548275 BFGS: 8 15:45:03 -10.818482 3.496714 BFGS: 9 15:45:03 -11.337995 3.427113 BFGS: 10 15:45:03 -11.845709 3.339395 BFGS: 11 15:45:03 -12.338911 3.233646 BFGS: 12 15:45:03 -12.814918 3.110213 BFGS: 13 15:45:03 -13.271125 2.969780 BFGS: 14 15:45:03 -13.705052 2.813343 BFGS: 15 15:45:03 -14.114386 2.642067 BFGS: 16 15:45:03 -14.496986 2.457056 BFGS: 17 15:45:03 -14.850857 2.259115 BFGS: 18 15:45:03 -15.174090 2.048543 BFGS: 19 15:45:03 -15.464773 1.825003 BFGS: 20 15:45:03 -15.720893 1.587483 BFGS: 21 15:45:03 -15.940237 1.334325 BFGS: 22 15:45:03 -16.120299 1.063322 BFGS: 23 15:45:03 -16.258210 0.771834 BFGS: 24 15:45:03 -16.350679 0.456938 BFGS: 25 15:45:03 -16.393967 0.115559 BFGS: 26 15:45:03 -16.396749 0.006548 BFGS: 27 15:45:03 -16.396758 0.000088 BFGS: 28 15:45:03 -16.396758 0.000000 BFGS: 29 15:45:03 -16.396758 0.000000 Minimization converged after 29 steps. Maximum force component: 2.4456986984803317e-31 eV/Angstrom Maximum stress component: 4.537992681235245e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[3.75000000e-01 1.04323532e-32 2.50000000e-01] [1.25000000e-01 1.02143638e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.28804864e-33] [7.50000000e-01 1.25000000e-01 1.41715400e-32] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[5.411417756694095, -1.66069087148028e-32, 5.828499426480827e-34], [1.1166675098167315e-33, 5.411417756694095, -5.410685857645692e-19], [4.60380196772027e-33, -5.410685857645624e-19, 5.411417756694095]]) forces = [[ 5.55840613e-32 -2.44569870e-31 -2.77920307e-32] [ 4.44672491e-32 9.17137012e-32 -4.44672491e-32] [ 1.77868996e-31 4.44672491e-32 -3.05712337e-32] [-8.89344981e-32 2.22336245e-32 6.67008736e-32] [ 5.55840613e-33 -1.11168123e-31 1.13947326e-31] [-5.00256552e-32 1.00051310e-31 1.11168123e-31] [ 4.44672491e-32 1.77868996e-31 -1.11168123e-31] [ 3.33504368e-32 -8.89344981e-32 2.22336245e-32] [-6.11424675e-32 -1.11168123e-32 -4.44672491e-32] [-8.89344981e-32 -5.55840613e-33 6.67008736e-32] [ 1.11168123e-32 7.22592797e-32 8.89344981e-32] [ 2.22336245e-32 2.22336245e-32 2.22336245e-32]] stress = [-4.53799268e-14 -4.53799268e-14 -4.53799268e-14 1.14100930e-30 -7.01531352e-35 -2.90560544e-51] energy per atom = -1.3663964722365327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0