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 15:16:56 -23.292899 121.348491 BFGS: 1 15:16:56 -35.076103 108.216046 BFGS: 2 15:16:56 -40.989568 86.627864 BFGS: 3 15:16:56 -50.247070 76.261394 BFGS: 4 15:16:56 -57.442419 66.544182 BFGS: 5 15:16:56 -63.598389 57.938851 BFGS: 6 15:16:56 -68.836763 50.364977 BFGS: 7 15:16:56 -73.272843 43.693892 BFGS: 8 15:16:56 -77.019227 37.821267 BFGS: 9 15:16:57 -80.167990 32.663930 BFGS: 10 15:16:57 -82.803417 28.124403 BFGS: 11 15:16:57 -85.004062 24.120738 BFGS: 12 15:16:57 -86.817890 20.641620 BFGS: 13 15:16:57 -88.305811 17.578839 BFGS: 14 15:16:57 -89.517109 14.919879 BFGS: 15 15:16:57 -90.499240 12.591211 BFGS: 16 15:16:57 -91.286239 10.595959 BFGS: 17 15:16:57 -91.913617 8.914808 BFGS: 18 15:16:57 -92.410342 7.433871 BFGS: 19 15:16:57 -92.804400 6.175373 BFGS: 20 15:16:57 -93.118472 5.114938 BFGS: 21 15:16:57 -93.372147 4.229876 BFGS: 22 15:16:57 -93.582092 3.498349 BFGS: 23 15:16:57 -93.762160 2.898732 BFGS: 24 15:16:57 -93.923501 2.409357 BFGS: 25 15:16:57 -94.074730 2.008705 BFGS: 26 15:16:57 -94.222187 1.675763 BFGS: 27 15:16:57 -94.370152 1.490567 BFGS: 28 15:16:57 -94.520461 1.884569 BFGS: 29 15:16:57 -94.674639 2.289537 BFGS: 30 15:16:57 -94.835326 2.720091 BFGS: 31 15:16:57 -95.004649 3.120937 BFGS: 32 15:16:57 -95.184770 3.517863 BFGS: 33 15:16:57 -95.377442 3.916725 BFGS: 34 15:16:57 -95.584380 4.315260 BFGS: 35 15:16:57 -95.807665 4.706714 BFGS: 36 15:16:57 -96.051713 5.134429 BFGS: 37 15:16:57 -96.316816 5.547024 BFGS: 38 15:16:57 -96.605152 5.949393 BFGS: 39 15:16:57 -96.918693 6.354563 BFGS: 40 15:16:57 -97.259897 6.763434 BFGS: 41 15:16:57 -97.631383 7.177029 BFGS: 42 15:16:57 -98.035984 7.596505 BFGS: 43 15:16:57 -98.479014 8.059467 BFGS: 44 15:16:57 -98.963350 8.496463 BFGS: 45 15:16:57 -99.491516 8.943941 BFGS: 46 15:16:57 -100.067933 9.403937 BFGS: 47 15:16:57 -100.697689 9.878823 BFGS: 48 15:16:57 -101.387629 10.370045 BFGS: 49 15:16:57 -102.144313 10.883605 BFGS: 50 15:16:57 -102.975471 11.422101 BFGS: 51 15:16:57 -103.892123 12.009735 BFGS: 52 15:16:57 -104.909851 12.670355 BFGS: 53 15:16:57 -106.045177 13.321540 BFGS: 54 15:16:57 -107.313491 14.025183 BFGS: 55 15:16:57 -108.740108 14.784362 BFGS: 56 15:16:57 -110.356843 15.630052 BFGS: 57 15:16:57 -112.208906 16.607026 BFGS: 58 15:16:57 -114.358166 17.666737 BFGS: 59 15:16:57 -116.871075 18.857024 BFGS: 60 15:16:57 -119.679285 20.109129 BFGS: 61 15:16:57 -122.767442 21.347831 BFGS: 62 15:16:57 -126.093880 22.495066 BFGS: 63 15:16:57 -129.498133 23.064190 BFGS: 64 15:16:57 -132.597942 22.496695 BFGS: 65 15:16:57 -134.783322 19.963677 BFGS: 66 15:16:57 -135.817710 17.493162 BFGS: 67 15:16:57 -137.004052 19.835670 BFGS: 68 15:16:57 -138.559797 16.433764 BFGS: 69 15:16:57 -139.763703 10.498133 BFGS: 70 15:16:57 -140.364766 7.214140 BFGS: 71 15:16:57 -140.444623 7.054848 BFGS: 72 15:16:58 -140.622909 6.145471 BFGS: 73 15:16:58 -140.826042 6.826410 BFGS: 74 15:16:58 -141.004223 6.689136 BFGS: 75 15:16:58 -141.145443 4.492549 BFGS: 76 15:16:58 -141.192343 1.168210 BFGS: 77 15:16:58 -141.196803 0.135327 BFGS: 78 15:16:58 -141.197032 0.005773 BFGS: 79 15:16:58 -141.197032 0.000182 BFGS: 80 15:16:58 -141.197032 0.000002 BFGS: 81 15:16:58 -141.197032 0.000000 BFGS: 82 15:16:58 -141.197032 0.000000 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