Comparison of different k-grids method=PBE-D3paw900 exp=relaxed from experimental geometry 100812=10x8x12 k-grid V a b c alpha beta gamma --- anthraquinone (P21/c) -------------------------------------- 482 9.669 7.834 3.862 15.713 90 102.53 90 241 9.675 7.837 3.863 15.715 90 102.55 90 222 9.902 7.677 4.167 15.392 90 105.14 90 221 9.906 7.677 4.168 15.394 90 105.13 90 111 9.270 4.776 6.102 17.518 90 119.36 90 --- benzene (Pbca) --------------------------------------------- 100812 9.544 7.322 9.328 6.708 90 90 90 646 9.544 7.322 9.328 6.708 90 90 90 323 9.544 7.322 9.328 6.708 90 90 90 222 9.543 7.321 9.326 6.708 90 90 90 222(exp) 9.551 7.320 9.326 6.715 90 90 90 111 9.944 10.976 8.995 4.835 90 90 90 --- benzeneF6 (P21/n) ------------------------------------------ 642 13.261 5.976 9.368 17.096 90 94.01 90 222 13.269 5.980 9.405 17.030 90 94.11 90 221 13.272 5.976 9.375 17.100 90 94.06 90 111 12.046 4.274 9.831 21.744 90 108.30 90 --- BTBT (P21/c) ----------------------------------------------- 365 10.915 11.790 5.887 7.844 90 105.78 90 222 10.900 11.788 5.866 7.862 90 105.76 90 111 10.030 12.006 4.583 9.179 90 107.59 90 --- naphthalene (P21/c) ---------------------------------------- 454 9.413 7.812 5.902 8.064 90 114.29 90 222 9.417 7.801 5.919 8.048 90 114.17 90 111 8.904 9.941 4.583 8.683 90 125.88 90 --- NDI (P-1) -------------------------------------------------- 444 10.068 7.527 8.225 9.066 89.77 71.61 79.89 222 10.082 7.526 8.233 9.067 89.79 71.71 79.84 111 9.911 8.022 8.388 8.211 89.90 74.20 76.34 --- pentacene (P-1) -------------------------------------------- 542 9.169 6.252 7.620 14.291 77.08 88.79 84.17 222 9.167 6.265 7.613 14.271 77.09 88.90 84.12 221 9.184 6.257 7.625 14.308 76.89 88.93 84.11 111 8.173 4.360 8.796 16.838 71.29 75.03 89.99 --- TCNQ (C2/c:P) ---------------------------------------------- 662 12.424 8.848 6.876 16.483 90 97.59 90 222 12.440 8.886 7.008 16.120 90 97.54 90 111 8.418 7.682 4.723 18.807 90 99.28 90 --- TCNQ-F2 (C2/m:P) ------------------------------------------- 774 12.837 10.199 5.951 8.817 90 106.37 90 222 12.884 10.201 5.954 8.826 90 105.99 90 111 10.222 8.353 5.534 8.965 90 99.40 90