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: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== 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 09:41:21 -21.568299 4.687702 BFGS: 1 09:41:21 -22.048820 2.779455 BFGS: 2 09:41:21 -22.317539 1.009003 BFGS: 3 09:41:21 -22.377149 0.232048 BFGS: 4 09:41:21 -22.385817 0.233933 BFGS: 5 09:41:21 -22.414858 0.301897 BFGS: 6 09:41:21 -22.418398 0.302859 BFGS: 7 09:41:21 -22.438108 0.280713 BFGS: 8 09:41:21 -22.449466 0.298503 BFGS: 9 09:41:21 -22.465666 0.349147 BFGS: 10 09:41:21 -22.483808 0.352281 BFGS: 11 09:41:21 -22.501681 0.324850 BFGS: 12 09:41:21 -22.517697 0.281153 BFGS: 13 09:41:21 -22.531049 0.230816 BFGS: 14 09:41:21 -22.541565 0.179804 BFGS: 15 09:41:21 -22.549620 0.157099 BFGS: 16 09:41:21 -22.557063 0.135182 BFGS: 17 09:41:21 -22.563703 0.091450 BFGS: 18 09:41:21 -22.567088 0.051444 BFGS: 19 09:41:21 -22.567602 0.055915 BFGS: 20 09:41:21 -22.567825 0.060266 BFGS: 21 09:41:21 -22.567926 0.060430 BFGS: 22 09:41:21 -22.568183 0.055906 BFGS: 23 09:41:21 -22.568558 0.042730 BFGS: 24 09:41:21 -22.568982 0.020989 BFGS: 25 09:41:21 -22.569182 0.017174 BFGS: 26 09:41:21 -22.569220 0.012428 BFGS: 27 09:41:21 -22.569227 0.012275 BFGS: 28 09:41:21 -22.569236 0.012330 BFGS: 29 09:41:21 -22.569256 0.011183 BFGS: 30 09:41:21 -22.569286 0.007770 BFGS: 31 09:41:21 -22.569312 0.002855 BFGS: 32 09:41:21 -22.569321 0.001303 BFGS: 33 09:41:21 -22.569322 0.000267 BFGS: 34 09:41:21 -22.569322 0.000024 BFGS: 35 09:41:21 -22.569322 0.000001 BFGS: 36 09:41:21 -22.569322 0.000000 BFGS: 37 09:41:21 -22.569322 0.000000 Minimization converged after 37 steps. Maximum force component: 9.558445502114157e-10 eV/Angstrom Maximum stress component: 5.5174221726661245e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.32377021 0.35466443 0.25 ] [0.67622979 0.64533557 0.75 ] [0.67622979 0.35466443 0.25 ] [0.32377021 0.64533557 0.75 ] [0.82377021 0.85466443 0.25 ] [0.17622979 0.14533557 0.75 ] [0.17622979 0.85466443 0.25 ] [0.82377021 0.14533557 0.75 ]] cellpar = Cell([[7.15748739499209, -4.9340323900154044e-36, 0.0], [-1.7649978819327946e-36, 4.9290473148039675, 0.0], [0.0, 0.0, 4.551054587972956]]) forces = [[-7.87955028e-11 9.55844550e-10 -4.03190566e-32] [ 7.87955028e-11 -9.55844550e-10 1.68288236e-31] [ 7.87955028e-11 9.55844550e-10 -1.68288236e-31] [-7.87955028e-11 -9.55844550e-10 5.60960788e-32] [-7.87955028e-11 9.55844550e-10 7.01200985e-32] [ 7.87955028e-11 -9.55844550e-10 -1.12192158e-31] [ 7.87955028e-11 9.55844550e-10 1.12192158e-31] [-7.87955028e-11 -9.55844550e-10 -5.60960788e-32]] stress = [2.57232363e-11 2.23694951e-11 5.51742217e-11 0.00000000e+00 0.00000000e+00 5.41223779e-48] energy per atom = -2.8211653067594544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0