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_AlbeNordlundNord_2002_GaAs__MO_799020228312_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 16:50:45 -22.176708 0.594625 BFGS: 1 16:50:45 -22.216599 0.491907 BFGS: 2 16:50:45 -22.335378 0.254145 BFGS: 3 16:50:45 -22.370096 0.317188 BFGS: 4 16:50:45 -22.381685 0.328715 BFGS: 5 16:50:45 -22.413184 0.336132 BFGS: 6 16:50:45 -22.432491 0.311860 BFGS: 7 16:50:45 -22.444019 0.267009 BFGS: 8 16:50:45 -22.447818 0.244885 BFGS: 9 16:50:45 -22.454615 0.212740 BFGS: 10 16:50:46 -22.468750 0.184151 BFGS: 11 16:50:46 -22.482738 0.205975 BFGS: 12 16:50:46 -22.497186 0.209570 BFGS: 13 16:50:46 -22.511637 0.200892 BFGS: 14 16:50:46 -22.525478 0.183318 BFGS: 15 16:50:46 -22.538097 0.159099 BFGS: 16 16:50:46 -22.548936 0.129820 BFGS: 17 16:50:46 -22.557517 0.096552 BFGS: 18 16:50:46 -22.563432 0.059909 BFGS: 19 16:50:46 -22.566306 0.074188 BFGS: 20 16:50:46 -22.566631 0.078207 BFGS: 21 16:50:46 -22.566919 0.077961 BFGS: 22 16:50:46 -22.567599 0.069571 BFGS: 23 16:50:46 -22.568386 0.049516 BFGS: 24 16:50:46 -22.569040 0.021598 BFGS: 25 16:50:46 -22.569267 0.010044 BFGS: 26 16:50:46 -22.569300 0.005391 BFGS: 27 16:50:46 -22.569303 0.004149 BFGS: 28 16:50:46 -22.569304 0.004211 BFGS: 29 16:50:46 -22.569306 0.004203 BFGS: 30 16:50:46 -22.569309 0.003925 BFGS: 31 16:50:46 -22.569314 0.002980 BFGS: 32 16:50:46 -22.569320 0.001385 BFGS: 33 16:50:46 -22.569322 0.000530 BFGS: 34 16:50:46 -22.569322 0.000117 BFGS: 35 16:50:46 -22.569322 0.000016 BFGS: 36 16:50:46 -22.569322 0.000001 BFGS: 37 16:50:46 -22.569322 0.000000 BFGS: 38 16:50:46 -22.569322 0.000000 BFGS: 39 16:50:46 -22.569322 0.000000 Minimization converged after 39 steps. Maximum force component: 2.5856315781481146e-09 eV/Angstrom Maximum stress component: 2.2527800604365456e-10 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([[7.157487394706553, -2.9939979490646546e-36, 0.0], [4.3188954991370884e-36, 4.929047317603259, 0.0], [0.0, 0.0, 4.551054588513123]]) forces = [[ 2.58563158e-09 -7.63483573e-10 -4.48768630e-31] [-2.58563158e-09 7.63483573e-10 4.48768630e-31] [-2.58563158e-09 -7.63483573e-10 -6.73152945e-31] [ 2.58563158e-09 7.63483573e-10 6.73152945e-31] [ 2.58563158e-09 -7.63483573e-10 6.73152945e-31] [-2.58563158e-09 7.63483573e-10 -6.73152945e-31] [-2.58563158e-09 -7.63483573e-10 2.24384315e-31] [ 2.58563158e-09 7.63483573e-10 -2.24384315e-31]] stress = [ 2.18917930e-10 2.25278006e-10 1.24857592e-10 0.00000000e+00 0.00000000e+00 -9.82722129e-47] energy per atom = -2.821165306759453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0