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 14:40:55 -100.871240 7.6820 BFGS: 1 14:40:55 -102.060581 7.6986 BFGS: 2 14:40:55 -103.250747 7.7118 BFGS: 3 14:40:55 -104.442217 7.7103 BFGS: 4 14:40:55 -105.635279 7.7070 BFGS: 5 14:40:55 -106.837440 7.6957 BFGS: 6 14:40:55 -107.996211 7.6612 BFGS: 7 14:40:55 -109.152466 7.6145 BFGS: 8 14:40:55 -110.304006 7.5631 BFGS: 9 14:40:55 -111.448165 7.4939 BFGS: 10 14:40:55 -112.586125 7.4158 BFGS: 11 14:40:55 -113.715001 7.3234 BFGS: 12 14:40:55 -114.835452 7.2190 BFGS: 13 14:40:55 -115.947424 7.1020 BFGS: 14 14:40:55 -117.053659 6.9728 BFGS: 15 14:40:55 -118.164579 6.8370 BFGS: 16 14:40:55 -119.342262 6.7026 BFGS: 17 14:40:55 -120.515716 6.5563 BFGS: 18 14:40:55 -121.825616 6.4606 BFGS: 19 14:40:55 -123.184332 6.3520 BFGS: 20 14:40:55 -124.555186 6.2157 BFGS: 21 14:40:55 -125.994625 6.0885 BFGS: 22 14:40:55 -127.513690 5.9478 BFGS: 23 14:40:55 -129.093217 5.8100 BFGS: 24 14:40:55 -130.833749 5.6674 BFGS: 25 14:40:55 -132.721189 5.5151 BFGS: 26 14:40:55 -134.870948 5.3518 BFGS: 27 14:40:55 -136.378258 5.0177 BFGS: 28 14:40:55 -137.760270 4.6161 BFGS: 29 14:40:56 -139.121373 4.1616 BFGS: 30 14:40:56 -140.438785 3.6633 BFGS: 31 14:40:56 -141.542200 3.0340 BFGS: 32 14:40:56 -142.241817 2.3162 BFGS: 33 14:40:56 -142.633583 1.5265 BFGS: 34 14:40:56 -142.810324 0.7007 BFGS: 35 14:40:56 -142.848345 0.4739 BFGS: 36 14:40:56 -142.847824 0.6527 BFGS: 37 14:40:56 -142.858199 0.0869 BFGS: 38 14:40:56 -142.858441 0.0792 BFGS: 39 14:40:56 -142.858525 0.0804 BFGS: 40 14:40:56 -142.858747 0.0772 BFGS: 41 14:40:56 -142.858863 0.0708 BFGS: 42 14:40:56 -142.859125 0.0594 BFGS: 43 14:40:56 -142.859215 0.0262 BFGS: 44 14:40:56 -142.859233 0.0033 BFGS: 45 14:40:56 -142.859234 0.0003 BFGS: 46 14:40:56 -142.859234 0.0000 BFGS: 47 14:40:56 -142.859234 0.0000 BFGS: 48 14:40:56 -142.859234 0.0000 BFGS: 49 14:40:56 -142.859234 0.0000 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