element(s): ['Ga'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7854', '2.9018453', '1.1948374', '0.13408348'] model name: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.13408348 0.25 ]] spacegroup = 63 cell = [[2.7854, 0, 0], [0, 8.0828, 0], [0, 0, 3.3281]] ========================================= Step Time Energy fmax BFGS: 0 09:41:18 -2.494489 3.794213 BFGS: 1 09:41:18 -2.975361 3.898874 BFGS: 2 09:41:18 -3.464763 3.869852 BFGS: 3 09:41:18 -3.937735 3.688549 BFGS: 4 09:41:18 -4.365308 3.356623 BFGS: 5 09:41:18 -4.722492 2.894434 BFGS: 6 09:41:18 -4.995475 2.332107 BFGS: 7 09:41:18 -5.183825 1.699907 BFGS: 8 09:41:18 -5.297622 1.025219 BFGS: 9 09:41:18 -5.353923 0.498585 BFGS: 10 09:41:18 -5.375037 0.636161 BFGS: 11 09:41:18 -5.391814 0.472259 BFGS: 12 09:41:18 -5.397755 0.204767 BFGS: 13 09:41:18 -5.398649 0.102047 BFGS: 14 09:41:18 -5.399214 0.077243 BFGS: 15 09:41:18 -5.400571 0.113186 BFGS: 16 09:41:18 -5.402066 0.105880 BFGS: 17 09:41:18 -5.403061 0.071359 BFGS: 18 09:41:18 -5.403264 0.041522 BFGS: 19 09:41:18 -5.403308 0.031849 BFGS: 20 09:41:18 -5.403382 0.045924 BFGS: 21 09:41:18 -5.403601 0.082088 BFGS: 22 09:41:18 -5.404786 0.253934 BFGS: 23 09:41:18 -5.405815 0.491874 BFGS: 24 09:41:18 -5.408075 0.543657 BFGS: 25 09:41:18 -5.413462 0.715233 BFGS: 26 09:41:18 -5.418247 0.863856 BFGS: 27 09:41:18 -5.420913 1.035972 BFGS: 28 09:41:18 -5.421934 1.102883 BFGS: 29 09:41:18 -5.423798 1.256824 BFGS: 30 09:41:18 -5.429182 1.362786 BFGS: 31 09:41:18 -5.438038 1.457722 BFGS: 32 09:41:18 -5.451189 1.500626 BFGS: 33 09:41:18 -5.468328 1.495483 BFGS: 34 09:41:18 -5.489874 1.422798 BFGS: 35 09:41:18 -5.516280 1.256955 BFGS: 36 09:41:18 -5.547400 0.939855 BFGS: 37 09:41:18 -5.578868 0.263109 BFGS: 38 09:41:18 -5.583644 0.093733 BFGS: 39 09:41:18 -5.584666 0.045215 BFGS: 40 09:41:19 -5.584562 0.078313 BFGS: 41 09:41:19 -5.584851 0.023886 BFGS: 42 09:41:19 -5.584864 0.013425 BFGS: 43 09:41:19 -5.584878 0.000241 BFGS: 44 09:41:19 -5.584878 0.000025 BFGS: 45 09:41:19 -5.584878 0.000001 BFGS: 46 09:41:19 -5.584878 0.000000 BFGS: 47 09:41:19 -5.584878 0.000000 Minimization converged after 47 steps. Maximum force component: 9.399957531103231e-10 eV/Angstrom Maximum stress component: 1.974669701023581e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga'] basis = [[9.06541243e-35 1.31551775e-01 2.50000000e-01] [3.63518313e-35 8.68448225e-01 7.50000000e-01] [5.00000000e-01 6.31551775e-01 2.50000000e-01] [5.00000000e-01 3.68448225e-01 7.50000000e-01]] cellpar = Cell([[2.508831332474714, -4.302580085427731e-36, 0.0], [-6.943458016086364e-36, 8.32554200503526, 0.0], [0.0, 0.0, 2.5916293946903988]]) forces = [[ 5.79820007e-33 9.39995753e-10 1.59721493e-32] [-1.93273336e-33 -9.39995753e-10 -4.79164479e-32] [-7.83951488e-46 9.39995753e-10 -4.79164479e-32] [ 7.83951488e-46 -9.39995753e-10 -3.19442986e-32]] stress = [ 1.64804468e-11 -1.17239452e-10 -1.97466970e-10 0.00000000e+00 0.00000000e+00 1.09050526e-45] energy per atom = -1.3962194022609418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0