element(s): ['As', 'Ga'] AFLOW prototype label: AB_cP16_205_c_c Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0281', '0.14318501', '0.34443472'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['As', 'Ga'] representative atom coordinates = [[0.14318501 0.14318501 0.14318501] [0.34443472 0.34443472 0.34443472]] spacegroup = 205 cell = [[7.0281, 0, 0], [0, 7.0281, 0], [0, 0, 7.0281]] ========================================= Step Time Energy fmax BFGS: 0 16:59:32 -100.871240 7.681978 BFGS: 1 16:59:32 -102.060581 7.698611 BFGS: 2 16:59:32 -103.250747 7.711826 BFGS: 3 16:59:32 -104.442217 7.710292 BFGS: 4 16:59:32 -105.635279 7.707042 BFGS: 5 16:59:33 -106.837440 7.695719 BFGS: 6 16:59:33 -107.996211 7.661176 BFGS: 7 16:59:33 -109.152466 7.614526 BFGS: 8 16:59:33 -110.304006 7.563118 BFGS: 9 16:59:33 -111.448165 7.493939 BFGS: 10 16:59:33 -112.586125 7.415769 BFGS: 11 16:59:34 -113.715001 7.323423 BFGS: 12 16:59:34 -114.835452 7.218957 BFGS: 13 16:59:34 -115.947424 7.101976 BFGS: 14 16:59:34 -117.053659 6.972800 BFGS: 15 16:59:34 -118.164579 6.836988 BFGS: 16 16:59:35 -119.342262 6.702587 BFGS: 17 16:59:35 -120.515716 6.556343 BFGS: 18 16:59:35 -121.825616 6.460570 BFGS: 19 16:59:35 -123.184332 6.351971 BFGS: 20 16:59:35 -124.555186 6.215686 BFGS: 21 16:59:35 -125.994625 6.088526 BFGS: 22 16:59:36 -127.513690 5.947824 BFGS: 23 16:59:36 -129.093217 5.809997 BFGS: 24 16:59:36 -130.833749 5.667384 BFGS: 25 16:59:36 -132.721189 5.515133 BFGS: 26 16:59:36 -134.870948 5.351791 BFGS: 27 16:59:37 -136.378258 5.017656 BFGS: 28 16:59:37 -137.760270 4.616069 BFGS: 29 16:59:37 -139.121373 4.161637 BFGS: 30 16:59:37 -140.438785 3.663273 BFGS: 31 16:59:37 -141.542200 3.034042 BFGS: 32 16:59:38 -142.241817 2.316177 BFGS: 33 16:59:38 -142.633583 1.526550 BFGS: 34 16:59:38 -142.810324 0.700689 BFGS: 35 16:59:38 -142.848345 0.473900 BFGS: 36 16:59:38 -142.847824 0.652697 BFGS: 37 16:59:39 -142.858199 0.086915 BFGS: 38 16:59:39 -142.858441 0.079210 BFGS: 39 16:59:39 -142.858525 0.080381 BFGS: 40 16:59:39 -142.858747 0.077243 BFGS: 41 16:59:39 -142.858863 0.070786 BFGS: 42 16:59:40 -142.859125 0.059440 BFGS: 43 16:59:40 -142.859215 0.026213 BFGS: 44 16:59:40 -142.859233 0.003292 BFGS: 45 16:59:40 -142.859234 0.000315 BFGS: 46 16:59:40 -142.859234 0.000026 BFGS: 47 16:59:41 -142.859234 0.000001 BFGS: 48 16:59:41 -142.859234 0.000000 BFGS: 49 16:59:41 -142.859234 0.000000 Minimization converged after 49 steps. Maximum force component: 1.6218807593290483e-10 eV/Angstrom Maximum stress component: 2.189606742850115e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.10688273 0.10688273 0.10688273] [0.39311727 0.89311727 0.60688273] [0.89311727 0.60688273 0.39311727] [0.60688273 0.39311727 0.89311727] [0.89311727 0.89311727 0.89311727] [0.60688273 0.10688273 0.39311727] [0.10688273 0.39311727 0.60688273] [0.39311727 0.60688273 0.10688273] [0.31985122 0.31985122 0.31985122] [0.18014878 0.68014878 0.81985122] [0.68014878 0.81985122 0.18014878] [0.81985122 0.18014878 0.68014878] [0.68014878 0.68014878 0.68014878] [0.81985122 0.31985122 0.18014878] [0.31985122 0.18014878 0.81985122] [0.18014878 0.81985122 0.31985122]] cellpar = Cell([[6.262025970786437, -7.380007169237422e-36, 0.0], [-2.9238867638992748e-36, 6.262025970786437, 0.0], [0.0, 0.0, 6.262025970786437]]) forces = [[ 1.62188076e-10 1.62188076e-10 1.62188076e-10] [-1.62188076e-10 -1.62188076e-10 1.62188076e-10] [-1.62188076e-10 1.62188076e-10 -1.62188076e-10] [ 1.62188076e-10 -1.62188076e-10 -1.62188076e-10] [-1.62188076e-10 -1.62188076e-10 -1.62188076e-10] [ 1.62188076e-10 1.62188076e-10 -1.62188076e-10] [ 1.62188076e-10 -1.62188076e-10 1.62188076e-10] [-1.62188076e-10 1.62188076e-10 1.62188076e-10] [ 2.62150574e-11 2.62150574e-11 2.62150574e-11] [-2.62150574e-11 -2.62150574e-11 2.62150574e-11] [-2.62150574e-11 2.62150574e-11 -2.62150574e-11] [ 2.62150574e-11 -2.62150574e-11 -2.62150574e-11] [-2.62150574e-11 -2.62150574e-11 -2.62150574e-11] [ 2.62150574e-11 2.62150574e-11 -2.62150574e-11] [ 2.62150574e-11 -2.62150574e-11 2.62150574e-11] [-2.62150574e-11 2.62150574e-11 2.62150574e-11]] stress = [ 2.18960674e-12 2.18960674e-12 2.18960674e-12 0.00000000e+00 0.00000000e+00 -1.34115646e-32] energy per atom = -8.928702104632098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0