element(s): ['As', 'Ga'] AFLOW prototype label: AB_oI4_44_a_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3156', '0.92762811', '0.55000376', '0.0067644438', '0.41823556'] model name: Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['As', 'Ga'] representative atom coordinates = [[0. 0. 0.00676444] [0. 0.5 0.41823556]] spacegroup = 44 cell = [[5.3156, 0, 0], [0, 4.9309, 0], [0, 0, 2.9236]] ========================================= Step Time Energy fmax BFGS: 0 16:20:32 -5.598165 11.1978 BFGS: 1 16:20:32 -6.171347 9.6031 BFGS: 2 16:20:32 -6.717713 8.2854 BFGS: 3 16:20:32 -7.272404 7.4583 BFGS: 4 16:20:32 -7.856131 7.2257 BFGS: 5 16:20:32 -8.496368 7.2874 BFGS: 6 16:20:32 -9.036663 5.9626 BFGS: 7 16:20:32 -9.480846 4.7545 BFGS: 8 16:20:32 -9.793051 4.3662 BFGS: 9 16:20:32 -10.096345 4.5142 BFGS: 10 16:20:32 -10.397526 4.2720 BFGS: 11 16:20:32 -10.676317 3.6721 BFGS: 12 16:20:32 -10.917066 2.7988 BFGS: 13 16:20:32 -11.111373 1.9835 BFGS: 14 16:20:32 -11.260180 1.7856 BFGS: 15 16:20:32 -11.373034 1.5526 BFGS: 16 16:20:32 -11.462482 1.2650 BFGS: 17 16:20:32 -11.529092 0.9506 BFGS: 18 16:20:32 -11.585141 0.5866 BFGS: 19 16:20:32 -11.635150 0.5797 BFGS: 20 16:20:32 -11.665173 0.7230 BFGS: 21 16:20:32 -11.677488 0.7412 BFGS: 22 16:20:32 -11.717367 0.7931 BFGS: 23 16:20:32 -11.756162 0.8424 BFGS: 24 16:20:32 -11.795108 0.8909 BFGS: 25 16:20:32 -11.836360 0.9327 BFGS: 26 16:20:32 -11.881741 0.9641 BFGS: 27 16:20:32 -11.931671 0.9846 BFGS: 28 16:20:32 -11.985737 0.9947 BFGS: 29 16:20:32 -12.042968 0.9950 BFGS: 30 16:20:32 -12.102112 0.9867 BFGS: 31 16:20:32 -12.161769 0.9705 BFGS: 32 16:20:32 -12.220586 0.9466 BFGS: 33 16:20:32 -12.277722 0.9145 BFGS: 34 16:20:32 -12.332066 0.8749 BFGS: 35 16:20:32 -12.382549 0.8289 BFGS: 36 16:20:32 -12.428235 0.7781 BFGS: 37 16:20:32 -12.468412 0.7240 BFGS: 38 16:20:32 -12.502678 0.6681 BFGS: 39 16:20:32 -12.531002 0.6118 BFGS: 40 16:20:32 -12.553750 0.5560 BFGS: 41 16:20:32 -12.571700 0.5017 BFGS: 42 16:20:32 -12.585998 0.5121 BFGS: 43 16:20:32 -12.598058 0.5394 BFGS: 44 16:20:32 -12.609307 0.5499 BFGS: 45 16:20:32 -12.620853 0.6262 BFGS: 46 16:20:32 -12.633318 0.7065 BFGS: 47 16:20:32 -12.646940 0.7737 BFGS: 48 16:20:32 -12.661737 0.8297 BFGS: 49 16:20:32 -12.677630 0.8764 BFGS: 50 16:20:32 -12.694510 0.9152 BFGS: 51 16:20:32 -12.712267 0.9476 BFGS: 52 16:20:32 -12.730799 0.9745 BFGS: 53 16:20:32 -12.750020 0.9968 BFGS: 54 16:20:32 -12.769855 1.0153 BFGS: 55 16:20:32 -12.790244 1.0306 BFGS: 56 16:20:32 -12.811136 1.0432 BFGS: 57 16:20:32 -12.832490 1.0535 BFGS: 58 16:20:32 -12.854270 1.0620 BFGS: 59 16:20:32 -12.876451 1.0690 BFGS: 60 16:20:32 -12.899009 1.0746 BFGS: 61 16:20:32 -12.921927 1.0792 BFGS: 62 16:20:32 -12.945191 1.0829 BFGS: 63 16:20:32 -12.968791 1.0858 BFGS: 64 16:20:32 -12.992719 1.0880 BFGS: 65 16:20:32 -13.016969 1.0893 BFGS: 66 16:20:32 -13.041536 1.0897 BFGS: 67 16:20:32 -13.066415 1.0889 BFGS: 68 16:20:32 -13.091601 1.0865 BFGS: 69 16:20:32 -13.117087 1.0821 BFGS: 70 16:20:32 -13.142864 1.0748 BFGS: 71 16:20:32 -13.168916 1.0638 BFGS: 72 16:20:32 -13.195223 1.0480 BFGS: 73 16:20:32 -13.221752 1.0256 BFGS: 74 16:20:33 -13.248458 0.9945 BFGS: 75 16:20:33 -13.275276 0.9519 BFGS: 76 16:20:33 -13.302106 0.8933 BFGS: 77 16:20:33 -13.328797 0.8119 BFGS: 78 16:20:33 -13.355081 0.6943 BFGS: 79 16:20:33 -13.379173 0.5193 BFGS: 80 16:20:33 -13.395234 0.3009 BFGS: 81 16:20:33 -13.404062 0.2184 BFGS: 82 16:20:33 -13.409825 0.2388 BFGS: 83 16:20:33 -13.413481 0.2269 BFGS: 84 16:20:33 -13.415684 0.1767 BFGS: 85 16:20:33 -13.416462 0.1222 BFGS: 86 16:20:33 -13.417167 0.0361 BFGS: 87 16:20:33 -13.417338 0.0085 BFGS: 88 16:20:33 -13.417358 0.0061 BFGS: 89 16:20:33 -13.417358 0.0075 BFGS: 90 16:20:33 -13.417359 0.0001 BFGS: 91 16:20:33 -13.417359 0.0000 BFGS: 92 16:20:33 -13.417359 0.0000 BFGS: 93 16:20:33 -13.417359 0.0000 BFGS: 94 16:20:33 -13.417359 0.0000 Minimization converged after 94 steps. Maximum force component: 1.5130888503939177e-09 eV/Angstrom Maximum stress component: 1.3940505792414096e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'Ga', 'Ga'] basis = [[0. 0. 0.0875] [0.5 0.5 0.5875] [0. 0.5 0.3375] [0.5 0. 0.8375]] cellpar = Cell([3.9970865340850756, 3.997086533535243, 5.652733985466573]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.51308885e-09] [ 0.00000000e+00 0.00000000e+00 -1.51308885e-09] [ 0.00000000e+00 0.00000000e+00 1.51308866e-09] [ 0.00000000e+00 0.00000000e+00 1.51308866e-09]] stress = [1.39405058e-10 2.02079975e-11 2.74883527e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.3543398115732836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oI4_44_a_b, while relaxed is AB_cF8_216_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.