Tairan: Summarize the results on all Type I/II materials, together with traditional materials served as bench-marks. Gauge the pseudopotentials by doing a set of tests. alat L E0 b0 b0prime Ecut band C 6.694 4.0 -22.905 4.760 3.871 40 4.096 6.740 (-.7) 4.42 5.4 Si 10.174 4.0 -15.876 0.953 4.137 20 0.462 10.263 (-.9) 0.988 1.17 Ge 10.575 4.0 -41.524 0.730 4.709 20 0.192 10.692 (-1.1) 0.772 0.744 Sn 12.254 4.0 -14.270 0.405 4.167 20 0.000 12.266 (-.1) 0.425 0.000 BP 8.489 4.0 -19.016 1.700 3.617 40 1.118 8.576 (-1.0) 2.67? 3.15? 6? AlP 10.233 4.0 -17.543 0.881 4.198 20 1.436 10.325 (-0.9) 0.931-1.015 2.5 AlAs 10.598 4.0 -17.044 0.752 4.219 20 1.303 10.696 (-0.9) 0.781 2.3 AlSb 11.496 4.0 -15.460 0.566 4.455 20 0.669 11.594 (-0.8) 0.551 4.55 1.65 GaP 10.098 4.0 -17.824 0.894 4.854 20 1.457 10.299 (-1.9) 0.882 2.32 GaAs 10.474 4.0 -17.332 0.740 5.001 20 0.834 10.683 (-2.0) 0.756 1.52 GaSb 11.319 4.0 -15.769 0.561 4.975 20 0.001 11.520 (-1.7) 0.563 0.81 InP 11.194 4.0 -46.253 0.684 4.155 20 0.636 nlcc 11.090 (+0.9) 0.711 2.0 InAs 11.508 4.0 -45.780 0.565 4.947 20 0.001 nlcc 11.449 (+0.5) 0.579 1.42 InSb 12.223 4.0 -44.236 0.455 4.843 20 ?? nlcc 12.048 4.0 -15.372 0.476 5.058 20 ?? 12.244 (-0.2/-1.6) 0.483 0.23 BeS 9.056 4.0 -23.060 1.024 3.605 28 2.829 9.194 (-1.5) BeSe 9.608 4.0 -21.506 0.834 3.735 30 2.386 9.711 (-1.1) BeTe 10.493 4.0 -18.945 0.645 4.290 30 1.768 10.632 (-1.3) MgSe 11.074 4.0 -24.099 0.509 4.228 30 2.678 11.130 (-0.5) MgTe 12.003 4.0 -21.548 0.391 3.959 30 2.393 11.867 (+1.1) ZnS 10.067 4.0 -34.015 0.832 5.358 20 2.725 10.224 (-1.5) 0.748 3.91 ZnSe 10.524 4.0 -32.498 0.697 5.552 20 1.964 10.710 (-1.8) 0.647 2.80 ZnTe 11.293 4.0 -29.985 0.532 5.570 20 1.767 11.534 (-2.1) 2.26 CdS 11.457 4.0 -32.497 0.488 3.850 20 0.948 10.994 (+4.2) 0.69 2.582 CdSe 11.806 4.0 -31.000 0.401 4.313 20 0.564 11.437 (+3.2) 0.60 1.840 CdTe 12.373 4.0 -28.511 0.354 4.646 20 0.741 12.257 (+0.95) 0.45 1.607 (wurtzite) GaN 6.045 1.633 -152.56 3.960 5.188 50 ?? 6.028 1.627 (da/dc:+.28/+.65) (chalcopyrite) MgSiP2 10.640 19.165 -77.158 20 1.200 ? 4.5803 10.809 19.124 (da/dc:-1.6/+0.2) 2.03 ZnSiP2 10.044 19.747 -95.920 20 1.332 ? -1.2778 10.205 19.725 (da/dc:-1.6/+0.1) 2.07 ZnSiAs2 10.375 20.636 -93.951 20 1.198 ? 1.9756 10.594 20.572 (da/dc:-2.1/+0.3) 1.74 ZnGeP2 10.142 20.328 -121.511 20 1.194 ? -0.3145 n 10.324 20.296 (da/dc:-1.8/+0.2) 2.05 ZnGeAs2 10.472 21.143 -119.575 20 0.435 ? 2.9290 n 10.717 21.076 (da/dc:-2.3/+0.3) 1.15 ZnSnP2 10.546 21.539 -94.200 20 1.154 ? 3.6564 n 10.681 21.363 (da/dc:-1.3/+0.1) 1.66 ZnSnAs2 10.854 22.293 -92.303 20 0.132 ? 6.6837 11.058 22.115 (da/dc:-1.8/+0.8) 0.745 ZnSnSb2 11.570 23.948 -86.128 20 0.000 m 13.7213 11.854 23.709 (da/dc:-2.4/+1.0) 0.7? CdSiP2 10.797 19.866 -92.891 20 1.475 ? 6.1235 10.732 19.712 (da/dc:+0.6/+0.2) 2.2 CdSiAs2 11.104 20.779 -90.949 20 0.653 ? 9.1409 11.121 20.562 (da/dc:-0.2/+1.1) 1.55 CdGeP2 10.907 20.486 -118.477 20 0.988 ? 7.2046 10.847 20.364 (da/dc:+0.6/+0.6) 1.72 CdGeAs2 11.190 21.451 -116.570 20 0.023(0.101) 9.9862 11.231 21.203 (da/dc:-0.4/+1.2) 0.57 CdSnP2 11.253 22.222 -91.177 20 0.517 ? 10.605 11.151 21.758 (da/dc:+0.9/+2.1) 1.17 CdSnAs2 11.521 23.005 -89.306 20 0.023 ? 13.2396 11.507 22.535 (da/dc:+0.1/+2.1) 0.26 (MITite, Type II) B2SnTe 9.921 4.0125 -17.419 40 0.000 m -2.4867 Al2CTe 9.610 4.403 -18.159 40 0.000 m -5.5435 n Al2SiS 10.677 3.723 -18.462 20 0.195 0.245 4.9440 Al2SiSe 10.840 3.847 -17.696 20 0.395 0.630 6.5461 Al2GeS 10.753 3.695 -24.881 20 0.146 0.201 5.6910 n Ga2CTe 9.674 4.379 -18.415 40 0.000 0.054 -4.9145 Ga2SiS 10.568 3.763 -18.754 20 0.393 0.440 3.8726 Ga2SiSe 10.712 3.864 -17.996 20 0.474 0.653 5.2880 Ga2GeS 10.657 3.757 -25.170 20 0.241 d 4.7474 n In2CS 10.408 4.167 -48.872 40 0.408 d 2.3000 In2CSe 10.523 4.263 -48.114 40 0.007 d 3.4303 (MITite, Type I) BeSiP2 9.531 4.002 -18.471 20 0.786 0.870 -6.3200 BeSiAs2 9.940 3.985 -17.966 20 0.390 0.444 -2.3000 BeGeP2 9.691 3.966 -24.878 20 0.128 1.030 -4.7474 BeGeAs2 10.114 3.940 -24.382 20 0.000 0.449 -0.5897 BeSnP2 10.241 3.935 -18.034 20 0.222 1.301 0.6585 BeSnAs2 10.612 3.917 -17.549 20 0.001 0.647 4.3051 MgSiP2 9.887 4.469 -19.734 20 0.643 0.738 -2.8209 MgSiAs2 10.310 4.407 -19.237 20 0.112 0.155 1.3367 MgGeP2 10.139 4.366 -26.132 20 0.247 0.296 -0.3440 MgGeAs2 10.576 4.290 -25.643 20 0.000 0.000 3.9512 ZnCSb2 10.089 4.472 -23.549 40 0 m -0.8355 ZnSiP2 9.861 4.163 -23.970 20 0.755 d -3.0765 ZnSiAs2 10.275 4.105 -23.478 20 0.242 0.329 0.9927 ZnSiPAs * 10.063 4.134 -23.723 20 -1.0910 ZnSiPAs_inv 10.070 8.265 -1.0222 ZnSiP0.5As1.5 10.166 8.247 -47.201 20 -0.0786 ZnSiP2_Ga2SiS 10.270 7.80 -42.701 20 0.9436 ZnGeP2 10.084 4.077 -30.370 20 0.323 0.464 -0.8846 c ZnGeAs2 10.488 4.029 -29.886 20 0.095 0.149 3.0863 ZnSnP2 10.658 3.969 -23.546 20 0.678 0.805 4.7572 n ZnSnAs2 11.008 3.950 -23.071 20 0.000 m 8.1974 n CdSiP2 10.078 4.519 -23.204 20 0.411 d -0.9436 CdSiAs2 10.513 4.425 -22.719 20 0.000 m 3.3320 n CdGeP2 10.349 4.405 -29.603 20 0.000 m 1.7201 n CdGeAs2 10.783 4.317 -29.128 20 0.000 m 5.9858 n ZnCdSi2P4 9.962 8.674 -47.174 20 -2.0837