element(s): ['O', 'Ta'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0247', '0.57710908', '0.28581305'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ta'] representative atom coordinates = [[0.28581305 0.28581305 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[5.0247, 0, 0], [0, 5.0247, 0], [0, 0, 2.8998]] ========================================= Step Time Energy fmax BFGS: 0 18:16:35 -23.292899 121.3485 BFGS: 1 18:16:35 -35.076103 108.2160 BFGS: 2 18:16:35 -40.989568 86.6279 BFGS: 3 18:16:35 -50.247070 76.2614 BFGS: 4 18:16:35 -57.442419 66.5442 BFGS: 5 18:16:35 -63.598389 57.9389 BFGS: 6 18:16:35 -68.836763 50.3650 BFGS: 7 18:16:35 -73.272843 43.6939 BFGS: 8 18:16:35 -77.019227 37.8213 BFGS: 9 18:16:35 -80.167990 32.6639 BFGS: 10 18:16:35 -82.803417 28.1244 BFGS: 11 18:16:35 -85.004062 24.1207 BFGS: 12 18:16:35 -86.817890 20.6416 BFGS: 13 18:16:35 -88.305811 17.5788 BFGS: 14 18:16:35 -89.517109 14.9199 BFGS: 15 18:16:35 -90.499240 12.5912 BFGS: 16 18:16:35 -91.286239 10.5960 BFGS: 17 18:16:35 -91.913617 8.9148 BFGS: 18 18:16:35 -92.410342 7.4339 BFGS: 19 18:16:35 -92.804400 6.1754 BFGS: 20 18:16:35 -93.118472 5.1149 BFGS: 21 18:16:35 -93.372147 4.2299 BFGS: 22 18:16:35 -93.582092 3.4983 BFGS: 23 18:16:35 -93.762160 2.8987 BFGS: 24 18:16:35 -93.923501 2.4094 BFGS: 25 18:16:35 -94.074730 2.0087 BFGS: 26 18:16:35 -94.222187 1.6758 BFGS: 27 18:16:35 -94.370152 1.4906 BFGS: 28 18:16:35 -94.520461 1.8846 BFGS: 29 18:16:35 -94.674639 2.2895 BFGS: 30 18:16:36 -94.835326 2.7201 BFGS: 31 18:16:36 -95.004649 3.1209 BFGS: 32 18:16:36 -95.184770 3.5179 BFGS: 33 18:16:36 -95.377442 3.9167 BFGS: 34 18:16:36 -95.584380 4.3153 BFGS: 35 18:16:36 -95.807665 4.7067 BFGS: 36 18:16:36 -96.051713 5.1344 BFGS: 37 18:16:36 -96.316816 5.5470 BFGS: 38 18:16:36 -96.605152 5.9494 BFGS: 39 18:16:36 -96.918693 6.3546 BFGS: 40 18:16:36 -97.259897 6.7634 BFGS: 41 18:16:36 -97.631383 7.1770 BFGS: 42 18:16:36 -98.035984 7.5965 BFGS: 43 18:16:36 -98.479014 8.0595 BFGS: 44 18:16:36 -98.963350 8.4965 BFGS: 45 18:16:36 -99.491516 8.9439 BFGS: 46 18:16:36 -100.067933 9.4039 BFGS: 47 18:16:36 -100.697689 9.8788 BFGS: 48 18:16:36 -101.387629 10.3700 BFGS: 49 18:16:36 -102.144313 10.8836 BFGS: 50 18:16:36 -102.975471 11.4221 BFGS: 51 18:16:36 -103.892123 12.0097 BFGS: 52 18:16:36 -104.909851 12.6704 BFGS: 53 18:16:36 -106.045177 13.3215 BFGS: 54 18:16:36 -107.313491 14.0252 BFGS: 55 18:16:36 -108.740108 14.7844 BFGS: 56 18:16:36 -110.356843 15.6301 BFGS: 57 18:16:36 -112.208906 16.6070 BFGS: 58 18:16:36 -114.358166 17.6667 BFGS: 59 18:16:36 -116.871075 18.8570 BFGS: 60 18:16:36 -119.679285 20.1091 BFGS: 61 18:16:36 -122.767442 21.3478 BFGS: 62 18:16:36 -126.093880 22.4951 BFGS: 63 18:16:36 -129.498133 23.0642 BFGS: 64 18:16:36 -132.597942 22.4967 BFGS: 65 18:16:36 -134.783322 19.9637 BFGS: 66 18:16:36 -135.817710 17.4932 BFGS: 67 18:16:36 -137.004052 19.8357 BFGS: 68 18:16:36 -138.559797 16.4338 BFGS: 69 18:16:36 -139.763703 10.4981 BFGS: 70 18:16:36 -140.364766 7.2141 BFGS: 71 18:16:36 -140.444623 7.0548 BFGS: 72 18:16:36 -140.622909 6.1455 BFGS: 73 18:16:36 -140.826042 6.8264 BFGS: 74 18:16:36 -141.004223 6.6891 BFGS: 75 18:16:36 -141.145443 4.4925 BFGS: 76 18:16:36 -141.192343 1.1682 BFGS: 77 18:16:36 -141.196803 0.1353 BFGS: 78 18:16:36 -141.197032 0.0058 BFGS: 79 18:16:36 -141.197032 0.0002 BFGS: 80 18:16:36 -141.197032 0.0000 BFGS: 81 18:16:36 -141.197032 0.0000 BFGS: 82 18:16:36 -141.197032 0.0000 Minimization converged after 82 steps. Maximum force component: 1.3691698256995464e-10 eV/Angstrom Maximum stress component: 3.428810538038425e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ta', 'Ta'] basis = [[3.88261967e-01 3.88261967e-01 7.67978429e-33] [6.11738033e-01 6.11738033e-01 6.98162208e-33] [1.11738033e-01 8.88261967e-01 5.00000000e-01] [8.88261967e-01 1.11738033e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.9606249917561636, -2.422592532097542e-35, 1.1288870673774948e-31], [2.9879778441103997e-34, 3.9606249917561485, -5.010116247679497e-17], [1.4282834215587841e-33, -1.547477407046395e-17, 4.4137134275969885]]) forces = [[-1.36916983e-10 -1.36916983e-10 1.73197412e-27] [ 1.36916983e-10 1.36916983e-10 -1.73197412e-27] [ 1.36916983e-10 -1.36916983e-10 1.73197412e-27] [-1.36916983e-10 1.36916983e-10 -1.73197412e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.42881054e-10 3.42881054e-10 -8.63401376e-11 2.15289451e-26 1.12816491e-32 -4.72348774e-48] energy per atom = -23.532838649217496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0