element(s): ['B', 'Hf'] AFLOW prototype label: A12B_cF52_225_h_b Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.83029062'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Hf'] representative atom coordinates = [[0. 0.33029062 0.33029062] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[7.381, 0, 0], [0, 7.381, 0], [0, 0, 7.381]] ========================================= Step Time Energy fmax BFGS: 0 11:16:46 -815.445721 15.571325 BFGS: 1 11:16:47 -826.066267 15.653956 BFGS: 2 11:16:48 -828.939272 15.503782 BFGS: 3 11:16:48 -831.479938 15.369868 BFGS: 4 11:16:48 -833.892709 15.244446 BFGS: 5 11:16:49 -836.235140 15.123882 BFGS: 6 11:16:49 -838.530956 15.006126 BFGS: 7 11:16:50 -840.791970 14.889834 BFGS: 8 11:16:50 -843.024720 14.774025 BFGS: 9 11:16:51 -845.233047 14.657925 BFGS: 10 11:16:52 -847.419260 14.540891 BFGS: 11 11:16:52 -849.584730 14.422372 BFGS: 12 11:16:53 -851.730230 14.301890 BFGS: 13 11:16:54 -853.856125 14.179022 BFGS: 14 11:16:54 -855.962503 14.053401 BFGS: 15 11:16:55 -858.049256 13.924702 BFGS: 16 11:16:55 -860.116130 13.792642 BFGS: 17 11:16:55 -862.162770 13.656973 BFGS: 18 11:16:56 -864.188739 13.517480 BFGS: 19 11:16:56 -866.193538 13.373972 BFGS: 20 11:16:57 -868.176757 13.249495 BFGS: 21 11:16:57 -870.141956 13.109122 BFGS: 22 11:16:58 -872.085006 12.952908 BFGS: 23 11:16:58 -874.004530 12.792101 BFGS: 24 11:16:59 -875.899850 12.626590 BFGS: 25 11:16:59 -877.770269 12.456271 BFGS: 26 11:17:00 -879.615271 12.283124 BFGS: 27 11:17:00 -881.434026 12.102915 BFGS: 28 11:17:01 -883.225677 11.917608 BFGS: 29 11:17:02 -884.989456 11.727112 BFGS: 30 11:17:03 -886.724576 11.531333 BFGS: 31 11:17:03 -888.430238 11.330179 BFGS: 32 11:17:04 -890.105626 11.123556 BFGS: 33 11:17:05 -891.749909 10.911370 BFGS: 34 11:17:06 -893.362244 10.693524 BFGS: 35 11:17:07 -894.941769 10.469919 BFGS: 36 11:17:08 -896.492644 10.323732 BFGS: 37 11:17:08 -898.016374 10.088907 BFGS: 38 11:17:09 -899.504719 9.848016 BFGS: 39 11:17:10 -900.956756 9.600954 BFGS: 40 11:17:10 -902.371545 9.347615 BFGS: 41 11:17:11 -903.748133 9.087889 BFGS: 42 11:17:11 -905.085548 8.821663 BFGS: 43 11:17:12 -906.382803 8.548822 BFGS: 44 11:17:12 -907.638893 8.269249 BFGS: 45 11:17:13 -908.852796 7.982824 BFGS: 46 11:17:13 -910.023470 7.689424 BFGS: 47 11:17:14 -911.149859 7.388925 BFGS: 48 11:17:15 -912.230883 7.081198 BFGS: 49 11:17:16 -913.265446 6.766115 BFGS: 50 11:17:16 -914.252431 6.443541 BFGS: 51 11:17:17 -915.190703 6.113344 BFGS: 52 11:17:17 -916.079104 5.775383 BFGS: 53 11:17:18 -916.916457 5.429520 BFGS: 54 11:17:18 -917.701564 5.075610 BFGS: 55 11:17:19 -918.433204 4.713508 BFGS: 56 11:17:20 -919.110136 4.343065 BFGS: 57 11:17:20 -919.731094 3.964130 BFGS: 58 11:17:21 -920.294792 3.576547 BFGS: 59 11:17:21 -920.799918 3.180158 BFGS: 60 11:17:22 -921.245139 2.774803 BFGS: 61 11:17:23 -921.629095 2.360316 BFGS: 62 11:17:23 -921.950403 1.936528 BFGS: 63 11:17:24 -922.207654 1.503267 BFGS: 64 11:17:24 -922.399414 1.060353 BFGS: 65 11:17:25 -922.524220 0.607595 BFGS: 66 11:17:25 -922.580580 0.144779 BFGS: 67 11:17:26 -922.583917 0.002017 BFGS: 68 11:17:26 -922.583917 0.000382 BFGS: 69 11:17:26 -922.583917 0.000105 BFGS: 70 11:17:27 -922.583917 0.000000 BFGS: 71 11:17:27 -922.583917 0.000000 Minimization converged after 71 steps. Maximum force component: 8.364567311595723e-10 eV/Angstrom Maximum stress component: 4.807789785952538e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'Hf', 'Hf', 'Hf', 'Hf'] basis = [[2.56320921e-34 3.32676502e-01 3.32676502e-01] [6.48972638e-34 6.67323498e-01 3.32676502e-01] [0.00000000e+00 3.32676502e-01 6.67323498e-01] [0.00000000e+00 6.67323498e-01 6.67323498e-01] [3.32676502e-01 1.00000000e+00 3.32676502e-01] [3.32676502e-01 1.00000000e+00 6.67323498e-01] [6.67323498e-01 1.00000000e+00 3.32676502e-01] [6.67323498e-01 1.00000000e+00 6.67323498e-01] [3.32676502e-01 3.32676502e-01 1.00000000e+00] [6.67323498e-01 3.32676502e-01 1.00000000e+00] [3.32676502e-01 6.67323498e-01 1.00000000e+00] [6.67323498e-01 6.67323498e-01 1.00000000e+00] [0.00000000e+00 8.32676502e-01 8.32676502e-01] [6.42532015e-34 1.67323498e-01 8.32676502e-01] [0.00000000e+00 8.32676502e-01 1.67323498e-01] [2.57791513e-34 1.67323498e-01 1.67323498e-01] [3.32676502e-01 5.00000000e-01 8.32676502e-01] [3.32676502e-01 5.00000000e-01 1.67323498e-01] [6.67323498e-01 5.00000000e-01 8.32676502e-01] [6.67323498e-01 5.00000000e-01 1.67323498e-01] [3.32676502e-01 8.32676502e-01 5.00000000e-01] [6.67323498e-01 8.32676502e-01 5.00000000e-01] [3.32676502e-01 1.67323498e-01 5.00000000e-01] [6.67323498e-01 1.67323498e-01 5.00000000e-01] [5.00000000e-01 3.32676502e-01 8.32676502e-01] [5.00000000e-01 6.67323498e-01 8.32676502e-01] [5.00000000e-01 3.32676502e-01 1.67323498e-01] [5.00000000e-01 6.67323498e-01 1.67323498e-01] [8.32676502e-01 1.00000000e+00 8.32676502e-01] [8.32676502e-01 1.00000000e+00 1.67323498e-01] [1.67323498e-01 1.00000000e+00 8.32676502e-01] [1.67323498e-01 1.00000000e+00 1.67323498e-01] [8.32676502e-01 3.32676502e-01 5.00000000e-01] [1.67323498e-01 3.32676502e-01 5.00000000e-01] [8.32676502e-01 6.67323498e-01 5.00000000e-01] [1.67323498e-01 6.67323498e-01 5.00000000e-01] [5.00000000e-01 8.32676502e-01 3.32676502e-01] [5.00000000e-01 1.67323498e-01 3.32676502e-01] [5.00000000e-01 8.32676502e-01 6.67323498e-01] [5.00000000e-01 1.67323498e-01 6.67323498e-01] [8.32676502e-01 5.00000000e-01 3.32676502e-01] [8.32676502e-01 5.00000000e-01 6.67323498e-01] [1.67323498e-01 5.00000000e-01 3.32676502e-01] [1.67323498e-01 5.00000000e-01 6.67323498e-01] [8.32676502e-01 8.32676502e-01 1.00000000e+00] [1.67323498e-01 8.32676502e-01 1.00000000e+00] [8.32676502e-01 1.67323498e-01 1.00000000e+00] [1.67323498e-01 1.67323498e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.00000000e+00] [2.37633940e-48 5.00000000e-01 1.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[6.9104044695617235, 5.576099628491591e-33, 3.739925892930978e-32], [4.789037445308617e-32, 6.9104044695617235, -4.797893652327122e-18], [-3.8988939201028033e-32, -4.797893652327042e-18, 6.9104044695617235]]) forces = [[-4.54278994e-31 -8.36456731e-10 -8.36456731e-10] [-4.54278994e-31 8.36456731e-10 -8.36456731e-10] [-9.08557988e-31 -8.36456731e-10 8.36456731e-10] [-2.72567396e-30 8.36456731e-10 8.36456731e-10] [-8.36456731e-10 5.80751888e-28 -8.36456731e-10] [-8.36456731e-10 -5.81206167e-28 8.36456731e-10] [ 8.36456731e-10 5.80979027e-28 -8.36456731e-10] [ 8.36456731e-10 -5.82114725e-28 8.36456731e-10] [-8.36456731e-10 -8.36456731e-10 5.80297609e-28] [ 8.36456731e-10 -8.36456731e-10 5.79843330e-28] [-8.36456731e-10 8.36456731e-10 -5.79843330e-28] [ 8.36456731e-10 8.36456731e-10 -5.82569004e-28] [-1.07745726e-42 -8.36456731e-10 -8.36456731e-10] [ 1.05161408e-41 8.36456731e-10 -8.36456731e-10] [ 1.36283698e-30 -8.36456731e-10 8.36456731e-10] [-1.36283698e-30 8.36456731e-10 8.36456731e-10] [-8.36456731e-10 5.80751888e-28 -8.36456731e-10] [-8.36456731e-10 -5.81206167e-28 8.36456731e-10] [ 8.36456731e-10 5.80751888e-28 -8.36456731e-10] [ 8.36456731e-10 -5.81660446e-28 8.36456731e-10] [-8.36456731e-10 -8.36456731e-10 5.80979027e-28] [ 8.36456731e-10 -8.36456731e-10 5.80297609e-28] [-8.36456731e-10 8.36456731e-10 -5.78934772e-28] [ 8.36456731e-10 8.36456731e-10 -5.81660446e-28] [-9.08557988e-31 -8.36456731e-10 -8.36456731e-10] [ 4.54278994e-31 8.36456731e-10 -8.36456731e-10] [ 1.36283698e-30 -8.36456731e-10 8.36456731e-10] [-1.36283698e-30 8.36456731e-10 8.36456731e-10] [-8.36456731e-10 5.80297609e-28 -8.36456731e-10] [-8.36456731e-10 -5.81660446e-28 8.36456731e-10] [ 8.36456731e-10 5.80751888e-28 -8.36456731e-10] [ 8.36456731e-10 -5.81660446e-28 8.36456731e-10] [-8.36456731e-10 -8.36456731e-10 5.80524748e-28] [ 8.36456731e-10 -8.36456731e-10 5.80297609e-28] [-8.36456731e-10 8.36456731e-10 -5.79843330e-28] [ 8.36456731e-10 8.36456731e-10 -5.82114725e-28] [-4.54278994e-31 -8.36456731e-10 -8.36456731e-10] [-9.08557988e-31 8.36456731e-10 -8.36456731e-10] [ 9.08557988e-31 -8.36456731e-10 8.36456731e-10] [ 2.27139497e-31 8.36456731e-10 8.36456731e-10] [-8.36456731e-10 5.80751888e-28 -8.36456731e-10] [-8.36456731e-10 -5.81206167e-28 8.36456731e-10] [ 8.36456731e-10 5.79843330e-28 -8.36456731e-10] [ 8.36456731e-10 -5.82114725e-28 8.36456731e-10] [-8.36456731e-10 -8.36456731e-10 5.80297609e-28] [ 8.36456731e-10 -8.36456731e-10 5.80297609e-28] [-8.36456731e-10 8.36456731e-10 -5.78480493e-28] [ 8.36456731e-10 8.36456731e-10 -5.81206167e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.80778979e-10 4.80778979e-10 4.80778979e-10 -1.00387388e-26 4.02040286e-57 -1.91777211e-57] energy per atom = -17.741998409778546 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0