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 14:16:22 -815.445721 15.5713 BFGS: 1 14:16:23 -826.066267 15.6540 BFGS: 2 14:16:24 -828.939272 15.5038 BFGS: 3 14:16:24 -831.479938 15.3699 BFGS: 4 14:16:25 -833.892709 15.2444 BFGS: 5 14:16:25 -836.235140 15.1239 BFGS: 6 14:16:26 -838.530956 15.0061 BFGS: 7 14:16:27 -840.791970 14.8898 BFGS: 8 14:16:27 -843.024720 14.7740 BFGS: 9 14:16:28 -845.233047 14.6579 BFGS: 10 14:16:29 -847.419260 14.5409 BFGS: 11 14:16:29 -849.584730 14.4224 BFGS: 12 14:16:30 -851.730230 14.3019 BFGS: 13 14:16:31 -853.856125 14.1790 BFGS: 14 14:16:31 -855.962503 14.0534 BFGS: 15 14:16:32 -858.049256 13.9247 BFGS: 16 14:16:32 -860.116130 13.7926 BFGS: 17 14:16:33 -862.162770 13.6570 BFGS: 18 14:16:34 -864.188739 13.5175 BFGS: 19 14:16:35 -866.193538 13.3740 BFGS: 20 14:16:35 -868.176757 13.2495 BFGS: 21 14:16:36 -870.141956 13.1091 BFGS: 22 14:16:36 -872.085006 12.9529 BFGS: 23 14:16:37 -874.004530 12.7921 BFGS: 24 14:16:38 -875.899850 12.6266 BFGS: 25 14:16:39 -877.770269 12.4563 BFGS: 26 14:16:39 -879.615271 12.2831 BFGS: 27 14:16:40 -881.434026 12.1029 BFGS: 28 14:16:40 -883.225677 11.9176 BFGS: 29 14:16:41 -884.989456 11.7271 BFGS: 30 14:16:42 -886.724576 11.5313 BFGS: 31 14:16:42 -888.430238 11.3302 BFGS: 32 14:16:43 -890.105626 11.1236 BFGS: 33 14:16:44 -891.749909 10.9114 BFGS: 34 14:16:44 -893.362244 10.6935 BFGS: 35 14:16:45 -894.941769 10.4699 BFGS: 36 14:16:45 -896.492644 10.3237 BFGS: 37 14:16:46 -898.016374 10.0889 BFGS: 38 14:16:46 -899.504719 9.8480 BFGS: 39 14:16:47 -900.956756 9.6010 BFGS: 40 14:16:47 -902.371545 9.3476 BFGS: 41 14:16:48 -903.748133 9.0879 BFGS: 42 14:16:48 -905.085548 8.8217 BFGS: 43 14:16:49 -906.382803 8.5488 BFGS: 44 14:16:50 -907.638893 8.2692 BFGS: 45 14:16:50 -908.852796 7.9828 BFGS: 46 14:16:51 -910.023470 7.6894 BFGS: 47 14:16:51 -911.149859 7.3889 BFGS: 48 14:16:52 -912.230883 7.0812 BFGS: 49 14:16:53 -913.265446 6.7661 BFGS: 50 14:16:53 -914.252431 6.4435 BFGS: 51 14:16:54 -915.190703 6.1133 BFGS: 52 14:16:55 -916.079104 5.7754 BFGS: 53 14:16:55 -916.916457 5.4295 BFGS: 54 14:16:56 -917.701564 5.0756 BFGS: 55 14:16:56 -918.433204 4.7135 BFGS: 56 14:16:57 -919.110136 4.3431 BFGS: 57 14:16:58 -919.731094 3.9641 BFGS: 58 14:16:58 -920.294792 3.5765 BFGS: 59 14:16:59 -920.799918 3.1802 BFGS: 60 14:17:00 -921.245139 2.7748 BFGS: 61 14:17:01 -921.629095 2.3603 BFGS: 62 14:17:01 -921.950403 1.9365 BFGS: 63 14:17:02 -922.207654 1.5033 BFGS: 64 14:17:03 -922.399414 1.0604 BFGS: 65 14:17:04 -922.524220 0.6076 BFGS: 66 14:17:04 -922.580580 0.1448 BFGS: 67 14:17:05 -922.583917 0.0020 BFGS: 68 14:17:06 -922.583917 0.0004 BFGS: 69 14:17:06 -922.583917 0.0001 BFGS: 70 14:17:07 -922.583917 0.0000 BFGS: 71 14:17:07 -922.583917 0.0000 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