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 11:00:23 -5.598165 11.197785 BFGS: 1 11:00:23 -6.171347 9.603112 BFGS: 2 11:00:23 -6.717713 8.285388 BFGS: 3 11:00:23 -7.272404 7.458316 BFGS: 4 11:00:23 -7.856131 7.225672 BFGS: 5 11:00:23 -8.496368 7.287390 BFGS: 6 11:00:23 -9.036663 5.962612 BFGS: 7 11:00:23 -9.480846 4.754472 BFGS: 8 11:00:23 -9.793051 4.366224 BFGS: 9 11:00:23 -10.096345 4.514214 BFGS: 10 11:00:23 -10.397526 4.272011 BFGS: 11 11:00:23 -10.676317 3.672114 BFGS: 12 11:00:23 -10.917066 2.798809 BFGS: 13 11:00:23 -11.111373 1.983537 BFGS: 14 11:00:23 -11.260180 1.785550 BFGS: 15 11:00:23 -11.373034 1.552582 BFGS: 16 11:00:23 -11.462482 1.264971 BFGS: 17 11:00:23 -11.529092 0.950611 BFGS: 18 11:00:23 -11.585141 0.586594 BFGS: 19 11:00:23 -11.635150 0.579738 BFGS: 20 11:00:23 -11.665173 0.722968 BFGS: 21 11:00:23 -11.677488 0.741237 BFGS: 22 11:00:23 -11.717367 0.793097 BFGS: 23 11:00:23 -11.756162 0.842429 BFGS: 24 11:00:23 -11.795108 0.890901 BFGS: 25 11:00:23 -11.836360 0.932726 BFGS: 26 11:00:23 -11.881741 0.964097 BFGS: 27 11:00:23 -11.931671 0.984598 BFGS: 28 11:00:23 -11.985737 0.994655 BFGS: 29 11:00:23 -12.042968 0.995044 BFGS: 30 11:00:23 -12.102112 0.986660 BFGS: 31 11:00:23 -12.161769 0.970547 BFGS: 32 11:00:23 -12.220586 0.946599 BFGS: 33 11:00:23 -12.277722 0.914517 BFGS: 34 11:00:23 -12.332066 0.874913 BFGS: 35 11:00:23 -12.382549 0.828947 BFGS: 36 11:00:23 -12.428235 0.778108 BFGS: 37 11:00:23 -12.468412 0.723992 BFGS: 38 11:00:23 -12.502678 0.668108 BFGS: 39 11:00:23 -12.531002 0.611758 BFGS: 40 11:00:23 -12.553750 0.555997 BFGS: 41 11:00:23 -12.571700 0.501653 BFGS: 42 11:00:23 -12.585998 0.512061 BFGS: 43 11:00:23 -12.598058 0.539379 BFGS: 44 11:00:23 -12.609307 0.549859 BFGS: 45 11:00:23 -12.620853 0.626233 BFGS: 46 11:00:23 -12.633318 0.706520 BFGS: 47 11:00:23 -12.646940 0.773701 BFGS: 48 11:00:23 -12.661737 0.829720 BFGS: 49 11:00:23 -12.677630 0.876383 BFGS: 50 11:00:23 -12.694510 0.915241 BFGS: 51 11:00:23 -12.712267 0.947586 BFGS: 52 11:00:23 -12.730799 0.974483 BFGS: 53 11:00:23 -12.750020 0.996816 BFGS: 54 11:00:23 -12.769855 1.015317 BFGS: 55 11:00:23 -12.790244 1.030604 BFGS: 56 11:00:23 -12.811136 1.043197 BFGS: 57 11:00:23 -12.832490 1.053543 BFGS: 58 11:00:23 -12.854270 1.062022 BFGS: 59 11:00:23 -12.876451 1.068957 BFGS: 60 11:00:23 -12.899009 1.074618 BFGS: 61 11:00:23 -12.921927 1.079221 BFGS: 62 11:00:23 -12.945191 1.082928 BFGS: 63 11:00:23 -12.968791 1.085840 BFGS: 64 11:00:23 -12.992719 1.087986 BFGS: 65 11:00:23 -13.016969 1.089321 BFGS: 66 11:00:23 -13.041536 1.089705 BFGS: 67 11:00:23 -13.066415 1.088893 BFGS: 68 11:00:23 -13.091601 1.086516 BFGS: 69 11:00:23 -13.117087 1.082052 BFGS: 70 11:00:23 -13.142864 1.074801 BFGS: 71 11:00:23 -13.168916 1.063840 BFGS: 72 11:00:23 -13.195223 1.047960 BFGS: 73 11:00:23 -13.221752 1.025569 BFGS: 74 11:00:23 -13.248458 0.994537 BFGS: 75 11:00:23 -13.275276 0.951906 BFGS: 76 11:00:23 -13.302106 0.893338 BFGS: 77 11:00:23 -13.328797 0.811853 BFGS: 78 11:00:23 -13.355081 0.694331 BFGS: 79 11:00:23 -13.379173 0.519341 BFGS: 80 11:00:23 -13.395234 0.300862 BFGS: 81 11:00:23 -13.404062 0.218357 BFGS: 82 11:00:23 -13.409825 0.238805 BFGS: 83 11:00:23 -13.413481 0.226917 BFGS: 84 11:00:23 -13.415684 0.176741 BFGS: 85 11:00:23 -13.416462 0.122195 BFGS: 86 11:00:23 -13.417167 0.036075 BFGS: 87 11:00:23 -13.417338 0.008549 BFGS: 88 11:00:23 -13.417358 0.006105 BFGS: 89 11:00:23 -13.417358 0.007516 BFGS: 90 11:00:23 -13.417359 0.000070 BFGS: 91 11:00:23 -13.417359 0.000014 BFGS: 92 11:00:23 -13.417359 0.000001 BFGS: 93 11:00:23 -13.417359 0.000000 BFGS: 94 11:00:23 -13.417359 0.000000 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.