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 14:16:34 -22.176708 0.5946 BFGS: 1 14:16:34 -22.216599 0.4919 BFGS: 2 14:16:34 -22.335378 0.2541 BFGS: 3 14:16:34 -22.370096 0.3172 BFGS: 4 14:16:34 -22.381685 0.3287 BFGS: 5 14:16:34 -22.413184 0.3361 BFGS: 6 14:16:34 -22.432491 0.3119 BFGS: 7 14:16:34 -22.444019 0.2670 BFGS: 8 14:16:34 -22.447818 0.2449 BFGS: 9 14:16:34 -22.454615 0.2127 BFGS: 10 14:16:34 -22.468750 0.1842 BFGS: 11 14:16:34 -22.482738 0.2060 BFGS: 12 14:16:34 -22.497186 0.2096 BFGS: 13 14:16:34 -22.511637 0.2009 BFGS: 14 14:16:34 -22.525478 0.1833 BFGS: 15 14:16:34 -22.538097 0.1591 BFGS: 16 14:16:34 -22.548936 0.1298 BFGS: 17 14:16:34 -22.557517 0.0966 BFGS: 18 14:16:34 -22.563432 0.0599 BFGS: 19 14:16:34 -22.566306 0.0742 BFGS: 20 14:16:34 -22.566631 0.0782 BFGS: 21 14:16:34 -22.566919 0.0780 BFGS: 22 14:16:34 -22.567599 0.0696 BFGS: 23 14:16:34 -22.568386 0.0495 BFGS: 24 14:16:34 -22.569040 0.0216 BFGS: 25 14:16:34 -22.569267 0.0100 BFGS: 26 14:16:34 -22.569300 0.0054 BFGS: 27 14:16:34 -22.569303 0.0041 BFGS: 28 14:16:34 -22.569304 0.0042 BFGS: 29 14:16:34 -22.569306 0.0042 BFGS: 30 14:16:34 -22.569309 0.0039 BFGS: 31 14:16:34 -22.569314 0.0030 BFGS: 32 14:16:34 -22.569320 0.0014 BFGS: 33 14:16:34 -22.569322 0.0005 BFGS: 34 14:16:34 -22.569322 0.0001 BFGS: 35 14:16:34 -22.569322 0.0000 BFGS: 36 14:16:34 -22.569322 0.0000 BFGS: 37 14:16:34 -22.569322 0.0000 BFGS: 38 14:16:34 -22.569322 0.0000 BFGS: 39 14:16:34 -22.569322 0.0000 Minimization converged after 39 steps. Maximum force component: 2.5856414437373625e-09 eV/Angstrom Maximum stress component: 2.2527776541139463e-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([[7.1574873947065525, -6.402708485659126e-36, 0.0], [6.361214957070667e-36, 4.929047317603261, 0.0], [0.0, 0.0, 4.551054588513122]]) forces = [[ 2.58564144e-09 -7.63480123e-10 -5.60960788e-32] [-2.58564144e-09 7.63480123e-10 0.00000000e+00] [-2.58564144e-09 -7.63480123e-10 0.00000000e+00] [ 2.58564144e-09 7.63480123e-10 5.60960788e-32] [ 2.58564144e-09 -7.63480123e-10 0.00000000e+00] [-2.58564144e-09 7.63480123e-10 0.00000000e+00] [-2.58564144e-09 -7.63480123e-10 5.60960788e-32] [ 2.58564144e-09 7.63480123e-10 0.00000000e+00]] stress = [ 2.18918066e-10 2.25277765e-10 1.24857093e-10 0.00000000e+00 0.00000000e+00 -1.44646513e-46] 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