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 17:26:59 -23.292899 121.348491 BFGS: 1 17:26:59 -35.076103 108.216046 BFGS: 2 17:26:59 -40.989568 86.627864 BFGS: 3 17:26:59 -50.247070 76.261394 BFGS: 4 17:26:59 -57.442419 66.544182 BFGS: 5 17:26:59 -63.598389 57.938851 BFGS: 6 17:26:59 -68.836763 50.364977 BFGS: 7 17:26:59 -73.272843 43.693892 BFGS: 8 17:26:59 -77.019227 37.821267 BFGS: 9 17:27:00 -80.167990 32.663930 BFGS: 10 17:27:00 -82.803417 28.124403 BFGS: 11 17:27:00 -85.004062 24.120738 BFGS: 12 17:27:00 -86.817890 20.641620 BFGS: 13 17:27:00 -88.305811 17.578839 BFGS: 14 17:27:00 -89.517109 14.919879 BFGS: 15 17:27:00 -90.499240 12.591211 BFGS: 16 17:27:00 -91.286239 10.595959 BFGS: 17 17:27:00 -91.913617 8.914808 BFGS: 18 17:27:00 -92.410342 7.433871 BFGS: 19 17:27:00 -92.804400 6.175373 BFGS: 20 17:27:00 -93.118472 5.114938 BFGS: 21 17:27:00 -93.372147 4.229876 BFGS: 22 17:27:00 -93.582092 3.498349 BFGS: 23 17:27:00 -93.762160 2.898732 BFGS: 24 17:27:00 -93.923501 2.409357 BFGS: 25 17:27:00 -94.074730 2.008705 BFGS: 26 17:27:00 -94.222187 1.675763 BFGS: 27 17:27:00 -94.370152 1.490567 BFGS: 28 17:27:00 -94.520461 1.884569 BFGS: 29 17:27:00 -94.674639 2.289537 BFGS: 30 17:27:00 -94.835326 2.720091 BFGS: 31 17:27:00 -95.004649 3.120937 BFGS: 32 17:27:00 -95.184770 3.517863 BFGS: 33 17:27:00 -95.377442 3.916725 BFGS: 34 17:27:00 -95.584380 4.315260 BFGS: 35 17:27:00 -95.807665 4.706714 BFGS: 36 17:27:00 -96.051713 5.134429 BFGS: 37 17:27:00 -96.316816 5.547024 BFGS: 38 17:27:00 -96.605152 5.949393 BFGS: 39 17:27:00 -96.918693 6.354563 BFGS: 40 17:27:00 -97.259897 6.763434 BFGS: 41 17:27:00 -97.631383 7.177029 BFGS: 42 17:27:00 -98.035984 7.596505 BFGS: 43 17:27:00 -98.479014 8.059467 BFGS: 44 17:27:00 -98.963350 8.496463 BFGS: 45 17:27:01 -99.491516 8.943941 BFGS: 46 17:27:01 -100.067933 9.403937 BFGS: 47 17:27:01 -100.697689 9.878823 BFGS: 48 17:27:01 -101.387629 10.370045 BFGS: 49 17:27:01 -102.144313 10.883605 BFGS: 50 17:27:01 -102.975471 11.422101 BFGS: 51 17:27:01 -103.892123 12.009735 BFGS: 52 17:27:01 -104.909851 12.670355 BFGS: 53 17:27:01 -106.045177 13.321540 BFGS: 54 17:27:01 -107.313491 14.025183 BFGS: 55 17:27:01 -108.740108 14.784362 BFGS: 56 17:27:01 -110.356843 15.630052 BFGS: 57 17:27:01 -112.208906 16.607026 BFGS: 58 17:27:01 -114.358166 17.666737 BFGS: 59 17:27:01 -116.871075 18.857024 BFGS: 60 17:27:01 -119.679285 20.109129 BFGS: 61 17:27:01 -122.767442 21.347831 BFGS: 62 17:27:01 -126.093880 22.495066 BFGS: 63 17:27:01 -129.498133 23.064190 BFGS: 64 17:27:01 -132.597942 22.496695 BFGS: 65 17:27:01 -134.783322 19.963677 BFGS: 66 17:27:01 -135.817710 17.493162 BFGS: 67 17:27:01 -137.004052 19.835670 BFGS: 68 17:27:01 -138.559797 16.433764 BFGS: 69 17:27:01 -139.763703 10.498133 BFGS: 70 17:27:01 -140.364766 7.214140 BFGS: 71 17:27:01 -140.444623 7.054848 BFGS: 72 17:27:01 -140.622909 6.145471 BFGS: 73 17:27:01 -140.826042 6.826410 BFGS: 74 17:27:01 -141.004223 6.689136 BFGS: 75 17:27:01 -141.145443 4.492549 BFGS: 76 17:27:02 -141.192343 1.168210 BFGS: 77 17:27:02 -141.196803 0.135327 BFGS: 78 17:27:02 -141.197032 0.005773 BFGS: 79 17:27:02 -141.197032 0.000182 BFGS: 80 17:27:03 -141.197032 0.000002 BFGS: 81 17:27:03 -141.197032 0.000000 BFGS: 82 17:27:03 -141.197032 0.000000 Minimization converged after 82 steps. Maximum force component: 1.3645375085256556e-10 eV/Angstrom Maximum stress component: 3.4289376851452707e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ta', 'Ta'] basis = [[0.38826197 0.38826197 0. ] [0.61173803 0.61173803 0. ] [0.11173803 0.88826197 0.5 ] [0.88826197 0.11173803 0.5 ] [0. 0. 0. ] [0.5 0.5 0.5 ]] cellpar = Cell([[3.9606249917561622, 3.278961812704853e-35, 1.2673451509019684e-31], [1.103623069146386e-34, 3.960624991756152, 6.353049286666668e-17], [3.797602266499489e-32, 1.5522916504521807e-17, 4.4137134275969885]]) forces = [[-1.36453751e-10 -1.36453751e-10 -2.18878941e-27] [ 1.36453751e-10 1.36453751e-10 2.18878941e-27] [ 1.36453751e-10 -1.36453751e-10 -2.18878941e-27] [-1.36453751e-10 1.36453751e-10 2.18878941e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.42893769e-10 3.42893769e-10 -8.63368200e-11 -1.46017579e-26 -1.12816491e-32 -1.79353398e-48] energy per atom = -23.532838649217492 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0