This file is dividen into four sections: 1) Optimized structures. 2) SC-40 input files in Gaussian format. 3) Calculated bandgaps at experimental structures. 4) All-electron AO basis set in the form of general basis input. ======================= ======================= ======================= 1) Optimized structures ======================= ======================= ======================= ==================== BaS-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.264862 -1.307786 -0.924503 2 16 0 2.269489 1.309449 0.925417 3 -2 0 4.534198 -0.001791 -0.000731 4 -2 0 2.267997 3.927525 -0.001712 5 -2 0 2.266307 1.308510 3.702418 --------------------------------------------------------------------- Lengths of translation vectors: 4.534198 4.535335 4.533900 Angles of translation vectors: 60.027443 60.025631 60.017831 --------------------------------------------------------------------- ==================== BaS-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.236992 -1.291252 -0.913180 2 16 0 2.218889 1.284928 0.909370 3 -2 0 4.455528 0.005326 0.001853 4 -2 0 2.228132 3.861618 0.005062 5 -2 0 2.228181 1.285165 3.638652 --------------------------------------------------------------------- Lengths of translation vectors: 4.455532 4.458328 4.456032 Angles of translation vectors: 59.957730 59.952300 59.946798 --------------------------------------------------------------------- ==================== BaS-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.270695 -1.311228 -0.926814 2 16 0 2.280100 1.314559 0.928696 3 -2 0 4.550938 -0.003551 -0.001422 4 -2 0 2.276252 3.941781 -0.003657 5 -2 0 2.274001 1.313013 3.716210 --------------------------------------------------------------------- Lengths of translation vectors: 4.550939 4.551810 4.550308 Angles of translation vectors: 60.057001 60.048541 60.039649 --------------------------------------------------------------------- ==================== BaS-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.270070 -1.310660 -0.926446 2 16 0 2.278962 1.313715 0.928173 3 -2 0 4.550158 -0.002163 -0.000425 4 -2 0 2.274662 3.939550 -0.004873 5 -2 0 2.272868 1.311075 3.714589 --------------------------------------------------------------------- Lengths of translation vectors: 4.550159 4.549084 4.547859 Angles of translation vectors: 60.087409 60.029558 60.025494 --------------------------------------------------------------------- ==================== BaSe-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.344988 -1.354076 -0.957231 2 34 0 2.356476 1.358081 0.959563 3 -2 0 4.701837 -0.003725 -0.000954 4 -2 0 2.350809 4.071664 -0.005043 5 -2 0 2.349903 1.356199 3.839439 --------------------------------------------------------------------- Lengths of translation vectors: 4.701839 4.701571 4.701342 Angles of translation vectors: 60.074952 60.036887 60.045051 --------------------------------------------------------------------- ==================== BaSe-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.311965 -1.334321 -0.943783 2 34 0 2.295747 1.328558 0.940393 3 -2 0 4.607810 0.005118 0.002357 4 -2 0 2.303042 3.992740 0.002651 5 -2 0 2.304652 1.327979 3.763238 --------------------------------------------------------------------- Lengths of translation vectors: 4.607813 4.609336 4.608352 Angles of translation vectors: 60.002366 59.944362 59.959681 --------------------------------------------------------------------- ==================== BaSe-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.350275 -1.357223 -0.959359 2 34 0 2.366220 1.362790 0.962599 3 -2 0 4.717015 -0.005515 -0.001619 4 -2 0 2.358344 4.084891 -0.006884 5 -2 0 2.357068 1.360387 3.852218 --------------------------------------------------------------------- Lengths of translation vectors: 4.717018 4.716796 4.716568 Angles of translation vectors: 60.101810 60.057912 60.067725 --------------------------------------------------------------------- ==================== BaSe-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.347497 -1.355442 -0.958177 2 34 0 2.361099 1.360125 0.960913 3 -2 0 4.709649 -0.003934 -0.000690 4 -2 0 2.353878 4.077618 -0.006900 5 -2 0 2.353195 1.357269 3.845523 --------------------------------------------------------------------- Lengths of translation vectors: 4.709650 4.708265 4.708264 Angles of translation vectors: 60.109932 60.037023 60.051426 --------------------------------------------------------------------- ==================== BaTe-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.477015 -1.430101 -1.011234 2 52 0 2.477032 1.430105 1.011236 3 -2 0 4.954067 0.000018 0.000023 4 -2 0 2.477008 4.290325 -0.000049 5 -2 0 2.477016 1.430068 4.044964 --------------------------------------------------------------------- Lengths of translation vectors: 4.954067 4.954035 4.954033 Angles of translation vectors: 60.001008 59.999681 59.999910 --------------------------------------------------------------------- ==================== BaTe-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.441698 -1.408684 -0.996690 2 52 0 2.410683 1.397680 0.990299 3 -2 0 4.851961 0.011657 0.005007 4 -2 0 2.425236 4.202589 0.008689 5 -2 0 2.428381 1.398913 3.960397 --------------------------------------------------------------------- Lengths of translation vectors: 4.851978 4.852175 4.851673 Angles of translation vectors: 59.909231 59.863764 59.873846 --------------------------------------------------------------------- ==================== BaTe-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.481723 -1.432752 -1.013008 2 52 0 2.485896 1.434123 1.013793 3 -2 0 4.968574 -0.001058 0.000311 4 -2 0 2.483252 4.302991 -0.004151 5 -2 0 2.483204 1.431759 4.057228 --------------------------------------------------------------------- Lengths of translation vectors: 4.968574 4.968128 4.967629 Angles of translation vectors: 60.078995 60.008802 60.023008 --------------------------------------------------------------------- ==================== BaTe-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 56 0 -2.480690 -1.431823 -1.012404 2 52 0 2.483951 1.432715 1.012922 3 -2 0 4.967158 0.001071 0.001947 4 -2 0 2.480685 4.299382 -0.005868 5 -2 0 2.481264 1.428681 4.054218 --------------------------------------------------------------------- Lengths of translation vectors: 4.967158 4.963720 4.963314 Angles of translation vectors: 60.119058 59.979948 60.003340 --------------------------------------------------------------------- ==================== alas-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.006431 -0.580392 -0.410016 2 33 0 1.006431 0.580392 0.410016 3 -2 0 4.024151 -0.002751 -0.000093 4 -2 0 2.013809 3.484729 -0.003518 5 -2 0 2.013609 1.160845 3.283169 --------------------------------------------------------------------- Lengths of translation vectors: 4.024152 4.024770 4.022608 Angles of translation vectors: 60.025882 59.976398 60.015758 --------------------------------------------------------------------- ==================== alas-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.996413 -0.575717 -0.407452 2 33 0 0.996413 0.575717 0.407452 3 -2 0 3.987453 0.001415 0.002411 4 -2 0 1.991743 3.455322 0.001096 5 -2 0 1.992213 1.148552 3.255350 --------------------------------------------------------------------- Lengths of translation vectors: 3.987454 3.988270 3.985648 Angles of translation vectors: 60.032278 59.970711 60.019331 --------------------------------------------------------------------- ==================== alas-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.014687 -0.584234 -0.412134 2 33 0 1.014687 0.584234 0.412134 3 -2 0 4.054464 -0.006345 -0.001779 4 -2 0 2.031913 3.509416 -0.007609 5 -2 0 2.031230 1.170465 3.305823 --------------------------------------------------------------------- Lengths of translation vectors: 4.054470 4.055210 4.052696 Angles of translation vectors: 60.030143 59.973931 60.019300 --------------------------------------------------------------------- ==================== alas-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.010817 -0.582396 -0.411184 2 33 0 1.010817 0.582396 0.411184 3 -2 0 4.040309 -0.004767 -0.000752 4 -2 0 2.023323 3.498166 -0.005883 5 -2 0 2.023030 1.165714 3.294958 --------------------------------------------------------------------- Lengths of translation vectors: 4.040312 4.041168 4.038352 Angles of translation vectors: 60.032859 59.969458 60.022730 --------------------------------------------------------------------- ==================== aln-hse-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.777777 0.449051 -2.179200 2 13 0 0.777777 -0.449051 0.311300 3 7 0 -0.777777 0.449051 -0.311300 4 7 0 0.777777 -0.449051 2.179200 5 -2 0 3.110996 0.000000 0.000000 6 -2 0 -1.555493 2.694204 0.000000 7 -2 0 0.000000 0.000000 4.981000 --------------------------------------------------------------------- Lengths of translation vectors: 3.110996 3.110996 4.981000 Angles of translation vectors: 90.000000 90.000000 119.999907 --------------------------------------------------------------------- ==================== aln-lsda-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.776815 0.448207 -2.191333 2 13 0 0.777286 -0.448343 0.292619 3 7 0 -0.777272 0.448432 -0.292618 4 7 0 0.776801 -0.448295 2.191333 5 -2 0 3.110321 -0.001603 0.000792 6 -2 0 -1.553780 2.690359 -0.000605 7 -2 0 -0.001246 0.000369 4.966977 --------------------------------------------------------------------- Lengths of translation vectors: 3.110321 3.106809 4.966977 Angles of translation vectors: 90.000291 89.999775 120.037512 --------------------------------------------------------------------- ==================== aln-pbe-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.787581 0.453626 -2.221908 2 13 0 0.787959 -0.453533 0.297733 3 7 0 -0.787948 0.454541 -0.297734 4 7 0 0.787569 -0.454634 2.221909 5 -2 0 3.152777 -0.001271 0.000615 6 -2 0 -1.575288 2.725337 -0.000160 7 -2 0 -0.001000 -0.000235 5.038783 --------------------------------------------------------------------- Lengths of translation vectors: 3.152777 3.147855 5.038783 Angles of translation vectors: 89.999536 90.000204 120.051691 --------------------------------------------------------------------- ==================== aln-tpss-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.786144 0.452598 -2.218099 2 13 0 0.786774 -0.452708 0.295998 3 7 0 -0.786757 0.454328 -0.295999 4 7 0 0.786127 -0.454219 2.218100 5 -2 0 3.149041 -0.002719 0.001053 6 -2 0 -1.572171 2.721478 -0.000769 7 -2 0 -0.001688 0.000317 5.027013 --------------------------------------------------------------------- Lengths of translation vectors: 3.149042 3.142955 5.027014 Angles of translation vectors: 90.001257 90.000072 120.064075 --------------------------------------------------------------------- ==================== alp-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.967486 -0.558410 -0.394733 2 15 0 0.967486 0.558410 0.394733 3 -2 0 3.869461 -0.000955 0.000349 4 -2 0 1.935121 3.351452 -0.001304 5 -2 0 1.935103 1.116186 3.158429 --------------------------------------------------------------------- Lengths of translation vectors: 3.869461 3.870003 3.868613 Angles of translation vectors: 60.019391 59.986216 60.012104 --------------------------------------------------------------------- ==================== alp-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.960578 -0.555132 -0.392853 2 15 0 0.960578 0.555132 0.392853 3 -2 0 3.844124 0.001415 0.002558 4 -2 0 1.919811 3.331307 0.000907 5 -2 0 1.920562 1.106810 3.138543 --------------------------------------------------------------------- Lengths of translation vectors: 3.844125 3.844903 3.842400 Angles of translation vectors: 60.043617 59.968013 60.024333 --------------------------------------------------------------------- ==================== alp-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.974342 -0.561690 -0.396588 2 15 0 0.974342 0.561690 0.396588 3 -2 0 3.895058 -0.003742 -0.000353 4 -2 0 1.949804 3.372593 -0.004843 5 -2 0 1.949721 1.123370 3.177279 --------------------------------------------------------------------- Lengths of translation vectors: 3.895060 3.895657 3.893388 Angles of translation vectors: 60.038355 59.971814 60.021475 --------------------------------------------------------------------- ==================== alp-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.972196 -0.560632 -0.396057 2 15 0 0.972196 0.560632 0.396057 3 -2 0 3.887159 -0.002972 0.000244 4 -2 0 1.944983 3.366296 -0.004056 5 -2 0 1.945278 1.120708 3.171082 --------------------------------------------------------------------- Lengths of translation vectors: 3.887160 3.887792 3.885338 Angles of translation vectors: 60.041108 59.966781 60.025314 --------------------------------------------------------------------- ==================== alsb-hse-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.090353 -0.628711 -0.444077 2 51 0 1.090353 0.628711 0.444077 3 -2 0 4.359184 -0.003301 -0.000793 4 -2 0 2.182098 3.774467 -0.003789 5 -2 0 2.181540 1.258369 3.556844 --------------------------------------------------------------------- Lengths of translation vectors: 4.359185 4.359836 4.358181 Angles of translation vectors: 60.013748 59.987118 60.010286 --------------------------------------------------------------------- ==================== alsb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.073368 -0.621232 -0.440350 2 51 0 1.073368 0.621232 0.440350 3 -2 0 4.298306 0.005617 0.003885 4 -2 0 2.143907 3.726215 0.006396 5 -2 0 2.144697 1.237858 3.512078 --------------------------------------------------------------------- Lengths of translation vectors: 4.298312 4.298960 4.297292 Angles of translation vectors: 60.014036 59.987047 60.010774 --------------------------------------------------------------------- ==================== alsb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.094874 -0.630698 -0.445079 2 51 0 1.094874 0.630698 0.445079 3 -2 0 4.375388 -0.005675 -0.002050 4 -2 0 2.192238 3.787299 -0.006511 5 -2 0 2.191342 1.263834 3.568744 --------------------------------------------------------------------- Lengths of translation vectors: 4.375392 4.376023 4.374379 Angles of translation vectors: 60.013722 59.987315 60.010354 --------------------------------------------------------------------- ==================== alsb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.091884 -0.629346 -0.444457 2 51 0 1.091884 0.629346 0.444457 3 -2 0 4.364684 -0.004159 -0.001116 4 -2 0 2.185484 3.779011 -0.004828 5 -2 0 2.184887 1.260124 3.560728 --------------------------------------------------------------------- Lengths of translation vectors: 4.364686 4.365465 4.363534 Angles of translation vectors: 60.015840 59.984714 60.012872 --------------------------------------------------------------------- ==================== bas-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.847535 -0.489106 -0.345796 2 33 0 0.847535 0.489106 0.345796 3 -2 0 3.389948 -0.000883 0.000817 4 -2 0 1.694996 2.936461 -0.001833 5 -2 0 1.695265 0.977056 2.766233 --------------------------------------------------------------------- Lengths of translation vectors: 3.389949 3.390548 3.388305 Angles of translation vectors: 60.038125 59.970212 60.020360 --------------------------------------------------------------------- ==================== bas-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.839574 -0.484963 -0.343137 2 33 0 0.839574 0.484963 0.343137 3 -2 0 3.359528 0.000732 0.002109 4 -2 0 1.678210 2.911262 -0.000267 5 -2 0 1.678764 0.967242 2.741948 --------------------------------------------------------------------- Lengths of translation vectors: 3.359529 3.360332 3.357392 Angles of translation vectors: 60.049811 59.960593 60.026026 --------------------------------------------------------------------- ==================== bas-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.854000 -0.492471 -0.347957 2 33 0 0.854000 0.492471 0.347957 3 -2 0 3.414747 -0.002340 0.000231 4 -2 0 1.708504 2.957509 -0.003517 5 -2 0 1.708651 0.984369 2.785583 --------------------------------------------------------------------- Lengths of translation vectors: 3.414747 3.415532 3.412908 Angles of translation vectors: 60.043854 59.966834 60.024978 --------------------------------------------------------------------- ==================== bas-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.852566 -0.491700 -0.347515 2 33 0 0.852566 0.491700 0.347515 3 -2 0 3.409269 -0.002103 0.000530 4 -2 0 1.705413 2.953148 -0.003376 5 -2 0 1.705750 0.982524 2.781134 --------------------------------------------------------------------- Lengths of translation vectors: 3.409270 3.410209 3.407293 Angles of translation vectors: 60.049140 59.962537 60.029371 --------------------------------------------------------------------- ==================== bn-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.636848 -0.367741 -0.259950 2 7 0 0.636848 0.367741 0.259950 3 -2 0 2.547494 -0.000290 0.000902 4 -2 0 1.273437 2.207390 -0.000836 5 -2 0 1.273699 0.734101 2.078968 --------------------------------------------------------------------- Lengths of translation vectors: 2.547494 2.548374 2.546237 Angles of translation vectors: 60.037681 59.967938 60.026014 --------------------------------------------------------------------- ==================== bn-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.633667 -0.365837 -0.258510 2 7 0 0.633667 0.365837 0.258510 3 -2 0 2.534541 -0.000713 0.000937 4 -2 0 1.267200 2.196287 -0.001432 5 -2 0 1.267431 0.730192 2.067961 --------------------------------------------------------------------- Lengths of translation vectors: 2.534541 2.535641 2.532987 Angles of translation vectors: 60.046693 59.960916 60.032322 --------------------------------------------------------------------- ==================== bn-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.641433 -0.370527 -0.261991 2 7 0 0.641433 0.370527 0.261991 3 -2 0 2.566252 0.000160 0.001306 4 -2 0 1.282328 2.224087 -0.000375 5 -2 0 1.282716 0.739086 2.094388 --------------------------------------------------------------------- Lengths of translation vectors: 2.566253 2.567281 2.564775 Angles of translation vectors: 60.043993 59.962833 60.030242 --------------------------------------------------------------------- ==================== bn-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.641413 -0.370513 -0.261990 2 7 0 0.641413 0.370513 0.261990 3 -2 0 2.566186 0.000118 0.001403 4 -2 0 1.282242 2.224175 -0.000472 5 -2 0 1.282707 0.738949 2.094203 --------------------------------------------------------------------- Lengths of translation vectors: 2.566187 2.567314 2.564580 Angles of translation vectors: 60.047583 59.958833 60.033842 --------------------------------------------------------------------- ==================== bp-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.803075 -0.463729 -0.327855 2 15 0 0.803075 0.463729 0.327855 3 -2 0 3.212624 -0.000204 0.001233 4 -2 0 1.605877 2.783531 -0.000625 5 -2 0 1.605963 0.925769 2.621920 --------------------------------------------------------------------- Lengths of translation vectors: 3.212624 3.213547 3.211017 Angles of translation vectors: 60.032879 59.971108 60.022100 --------------------------------------------------------------------- ==================== bp-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.796872 -0.460377 -0.325694 2 15 0 0.796872 0.460377 0.325694 3 -2 0 3.188742 0.000674 0.002260 4 -2 0 1.592801 2.763629 -0.000142 5 -2 0 1.593362 0.917901 2.602379 --------------------------------------------------------------------- Lengths of translation vectors: 3.188743 3.189774 3.186490 Angles of translation vectors: 60.050863 59.955248 60.031155 --------------------------------------------------------------------- ==================== bp-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.807399 -0.466007 -0.329421 2 15 0 0.807399 0.466007 0.329421 3 -2 0 3.229599 -0.000862 0.001286 4 -2 0 1.614596 2.798056 -0.001840 5 -2 0 1.614913 0.930231 2.634920 --------------------------------------------------------------------- Lengths of translation vectors: 3.229599 3.230486 3.227395 Angles of translation vectors: 60.048233 59.958659 60.028550 --------------------------------------------------------------------- ==================== bp-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.807260 -0.465911 -0.329411 2 15 0 0.807260 0.465911 0.329411 3 -2 0 3.229072 -0.000906 0.001413 4 -2 0 1.614230 2.797856 -0.002012 5 -2 0 1.614696 0.929914 2.634378 --------------------------------------------------------------------- Lengths of translation vectors: 3.229073 3.230130 3.226752 Angles of translation vectors: 60.053676 59.954641 60.033198 --------------------------------------------------------------------- ==================== bsb-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.927872 -0.536133 -0.379460 2 51 0 0.927872 0.536133 0.379460 3 -2 0 3.713157 0.001456 0.002100 4 -2 0 1.854629 3.217468 0.001006 5 -2 0 1.855186 1.069707 3.031508 --------------------------------------------------------------------- Lengths of translation vectors: 3.713158 3.713725 3.711608 Angles of translation vectors: 60.031009 59.972979 60.017297 --------------------------------------------------------------------- ==================== bsb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.918434 -0.531533 -0.376751 2 51 0 0.918434 0.531533 0.376751 3 -2 0 3.677958 0.004576 0.004148 4 -2 0 1.834218 3.188891 0.004385 5 -2 0 1.835285 1.058118 3.004251 --------------------------------------------------------------------- Lengths of translation vectors: 3.677963 3.678777 3.676059 Angles of translation vectors: 60.039098 59.964772 60.021599 --------------------------------------------------------------------- ==================== bsb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.935548 -0.539894 -0.381657 2 51 0 0.935548 0.539894 0.381657 3 -2 0 3.741697 -0.001335 0.000687 4 -2 0 1.871422 3.241425 -0.001773 5 -2 0 1.871255 1.078818 3.053357 --------------------------------------------------------------------- Lengths of translation vectors: 3.741697 3.742868 3.740112 Angles of translation vectors: 60.028208 59.975675 60.020661 --------------------------------------------------------------------- ==================== bsb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.933448 -0.538852 -0.381079 2 51 0 0.933448 0.538852 0.381079 3 -2 0 3.733856 -0.000724 0.001190 4 -2 0 1.866865 3.235244 -0.001087 5 -2 0 1.866857 1.076199 3.047185 --------------------------------------------------------------------- Lengths of translation vectors: 3.733856 3.735236 3.732117 Angles of translation vectors: 60.031056 59.972337 60.024459 --------------------------------------------------------------------- ==================== c-hse-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627557 -0.362320 -0.256199 2 6 0 0.627557 0.362320 0.256199 3 -2 0 2.510229 0.000000 0.000000 4 -2 0 1.255115 2.173922 0.000000 5 -2 0 1.255115 0.724641 2.049593 --------------------------------------------------------------------- Lengths of translation vectors: 2.510229 2.510229 2.510229 Angles of translation vectors: 60.000000 60.000000 60.000000 --------------------------------------------------------------------- ==================== c-lsda-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625235 -0.360993 -0.255101 2 6 0 0.625235 0.360993 0.255101 3 -2 0 2.500919 -0.000670 0.000902 4 -2 0 1.250340 2.167200 -0.001307 5 -2 0 1.250617 0.720551 2.040664 --------------------------------------------------------------------- Lengths of translation vectors: 2.500920 2.502021 2.499509 Angles of translation vectors: 60.045509 59.962804 60.033079 --------------------------------------------------------------------- ==================== c-pbe-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632498 -0.365278 -0.258527 2 6 0 0.632498 0.365278 0.258527 3 -2 0 2.530645 0.000481 0.000957 4 -2 0 1.264401 2.192938 -0.000090 5 -2 0 1.264938 0.729364 2.065566 --------------------------------------------------------------------- Lengths of translation vectors: 2.530646 2.531341 2.529546 Angles of translation vectors: 60.030160 59.971630 60.022277 --------------------------------------------------------------------- ==================== c-tpss-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632533 -0.365288 -0.258568 2 6 0 0.632533 0.365288 0.258568 3 -2 0 2.530789 0.000455 0.001008 4 -2 0 1.264430 2.193220 -0.000176 5 -2 0 1.265043 0.729342 2.065591 --------------------------------------------------------------------- Lengths of translation vectors: 2.530789 2.531599 2.529613 Angles of translation vectors: 60.032858 59.968866 60.025507 --------------------------------------------------------------------- ==================== cas-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.013574 -1.162485 -0.821881 2 16 0 2.014939 1.162937 0.822114 3 -2 0 4.028659 -0.000017 0.000210 4 -2 0 2.014414 3.489430 -0.002329 5 -2 0 2.013825 1.161289 3.290117 --------------------------------------------------------------------- Lengths of translation vectors: 4.028659 4.029143 4.028518 Angles of translation vectors: 60.059021 60.004394 60.002835 --------------------------------------------------------------------- ==================== cas-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -1.979450 -1.142597 -0.808208 2 16 0 1.955876 1.134263 0.803149 3 -2 0 3.936498 0.003887 -0.000053 4 -2 0 1.965715 3.416851 0.000495 5 -2 0 1.967482 1.132358 3.222188 --------------------------------------------------------------------- Lengths of translation vectors: 3.936500 3.941942 3.941537 Angles of translation vectors: 60.129580 60.037128 60.031590 --------------------------------------------------------------------- ==================== cas-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.018157 -1.165180 -0.823690 2 16 0 2.022896 1.166830 0.824628 3 -2 0 4.041109 -0.001581 -0.000491 4 -2 0 2.020874 3.500413 -0.003540 5 -2 0 2.019846 1.164964 3.300655 --------------------------------------------------------------------- Lengths of translation vectors: 4.041110 4.041886 4.041193 Angles of translation vectors: 60.076901 60.026305 60.023533 --------------------------------------------------------------------- ==================== cas-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.016892 -1.164137 -0.823017 2 16 0 2.020698 1.165323 0.823692 3 -2 0 4.039141 0.000548 0.001112 4 -2 0 2.018019 3.496456 -0.005358 5 -2 0 2.017782 1.161762 3.297547 --------------------------------------------------------------------- Lengths of translation vectors: 4.039141 4.037033 4.036701 Angles of translation vectors: 60.129191 59.991852 60.000400 --------------------------------------------------------------------- ==================== case-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.099339 -1.211977 -0.856832 2 34 0 2.105232 1.213981 0.858000 3 -2 0 4.205254 -0.001622 -0.000176 4 -2 0 2.102130 3.641661 -0.004310 5 -2 0 2.101516 1.211776 3.433885 --------------------------------------------------------------------- Lengths of translation vectors: 4.205255 4.204839 4.204323 Angles of translation vectors: 60.087951 60.019772 60.026650 --------------------------------------------------------------------- ==================== case-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.060221 -1.189010 -0.841052 2 34 0 2.036406 1.180548 0.835953 3 -2 0 4.098079 0.003742 0.001444 4 -2 0 2.046219 3.557142 0.000506 5 -2 0 2.048123 1.177937 3.351593 --------------------------------------------------------------------- Lengths of translation vectors: 4.098081 4.103690 4.100673 Angles of translation vectors: 60.122792 59.999320 60.038338 --------------------------------------------------------------------- ==================== case-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.103331 -1.214338 -0.858442 2 34 0 2.112279 1.217424 0.860254 3 -2 0 4.215982 -0.003018 -0.000400 4 -2 0 2.107676 3.651410 -0.005433 5 -2 0 2.107182 1.214953 3.443030 --------------------------------------------------------------------- Lengths of translation vectors: 4.215983 4.216055 4.215541 Angles of translation vectors: 60.102807 60.028008 60.046523 --------------------------------------------------------------------- ==================== case-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.101539 -1.213103 -0.857619 2 34 0 2.109114 1.215624 0.859102 3 -2 0 4.211926 -0.001470 0.000717 4 -2 0 2.104519 3.646655 -0.006257 5 -2 0 2.104527 1.212145 3.438734 --------------------------------------------------------------------- Lengths of translation vectors: 4.211926 4.210360 4.209895 Angles of translation vectors: 60.129859 60.004052 60.030401 --------------------------------------------------------------------- ==================== cate-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.252712 -1.300511 -0.919447 2 52 0 2.259510 1.302791 0.920777 3 -2 0 4.513189 -0.001374 0.000465 4 -2 0 2.255567 3.907816 -0.005011 5 -2 0 2.255402 1.300048 3.684808 --------------------------------------------------------------------- Lengths of translation vectors: 4.513189 4.512054 4.511627 Angles of translation vectors: 60.095045 60.006267 60.024205 --------------------------------------------------------------------- ==================== cate-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.207499 -1.273663 -0.900914 2 52 0 2.177729 1.263065 0.894558 3 -2 0 4.386737 0.004141 0.001727 4 -2 0 2.190077 3.809382 -0.000101 5 -2 0 2.192328 1.259480 3.588658 --------------------------------------------------------------------- Lengths of translation vectors: 4.386739 4.394068 4.389881 Angles of translation vectors: 60.157206 60.000177 60.050605 --------------------------------------------------------------------- ==================== cate-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.254116 -1.301399 -0.920032 2 52 0 2.262059 1.304109 0.921606 3 -2 0 4.516692 -0.002259 0.000256 4 -2 0 2.257850 3.912086 -0.005704 5 -2 0 2.257497 1.301058 3.688492 --------------------------------------------------------------------- Lengths of translation vectors: 4.516692 4.516895 4.515974 Angles of translation vectors: 60.107578 60.013656 60.037415 --------------------------------------------------------------------- ==================== cate-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 -2.253845 -1.300968 -0.919754 2 52 0 2.261567 1.303469 0.921212 3 -2 0 4.517307 -0.000638 0.001668 4 -2 0 2.256534 3.910673 -0.007543 5 -2 0 2.256685 1.298771 3.687473 --------------------------------------------------------------------- Lengths of translation vectors: 4.517307 4.515016 4.514077 Angles of translation vectors: 60.152530 59.987909 60.022409 --------------------------------------------------------------------- ==================== cds-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.043729 -0.600773 -0.423804 2 16 0 1.043729 0.600773 0.423804 3 -2 0 4.170167 -0.005914 -0.003244 4 -2 0 2.089652 3.605434 -0.009189 5 -2 0 2.090031 1.204701 3.399973 --------------------------------------------------------------------- Lengths of translation vectors: 4.170173 4.167240 4.168855 Angles of translation vectors: 60.025306 59.980201 59.985344 --------------------------------------------------------------------- ==================== cds-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.021041 -0.590300 -0.419293 2 16 0 1.021041 0.590300 0.419293 3 -2 0 4.090827 0.008831 0.003860 4 -2 0 2.034788 3.533986 -0.005742 5 -2 0 2.042072 1.170240 3.338635 --------------------------------------------------------------------- Lengths of translation vectors: 4.090838 4.077923 4.084851 Angles of translation vectors: 60.227036 59.913834 59.944111 --------------------------------------------------------------------- ==================== cds-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.053434 -0.605169 -0.426168 2 16 0 1.053434 0.605169 0.426168 3 -2 0 4.205334 -0.010479 -0.005689 4 -2 0 2.111088 3.633613 -0.014664 5 -2 0 2.111063 1.216281 3.426323 --------------------------------------------------------------------- Lengths of translation vectors: 4.205351 4.202386 4.204238 Angles of translation vectors: 60.030049 59.980014 59.986589 --------------------------------------------------------------------- ==================== cds-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.053156 -0.605061 -0.426166 2 16 0 1.053156 0.605061 0.426166 3 -2 0 4.204119 -0.010619 -0.005796 4 -2 0 2.110500 3.633073 -0.014536 5 -2 0 2.110647 1.216145 3.425716 --------------------------------------------------------------------- Lengths of translation vectors: 4.204136 4.201624 4.203495 Angles of translation vectors: 60.028782 59.982734 59.991777 --------------------------------------------------------------------- ==================== cdse-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.089460 -0.626351 -0.441177 2 34 0 1.089460 0.626351 0.441177 3 -2 0 4.350157 -0.010388 -0.004283 4 -2 0 2.183378 3.762983 -0.012347 5 -2 0 2.182129 1.257535 3.545450 --------------------------------------------------------------------- Lengths of translation vectors: 4.350172 4.350555 4.348942 Angles of translation vectors: 60.026008 59.982400 60.013393 --------------------------------------------------------------------- ==================== cdse-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.064634 -0.615333 -0.435606 2 34 0 1.064634 0.615333 0.435606 3 -2 0 4.261075 0.002328 0.002907 4 -2 0 2.127454 3.692204 0.001686 5 -2 0 2.128424 1.226827 3.479332 --------------------------------------------------------------------- Lengths of translation vectors: 4.261076 4.261272 4.259231 Angles of translation vectors: 60.040750 59.971227 60.018082 --------------------------------------------------------------------- ==================== cdse-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.100875 -0.631369 -0.443701 2 34 0 1.100875 0.631369 0.443701 3 -2 0 4.391169 -0.016534 -0.007191 4 -2 0 2.208772 3.795600 -0.019578 5 -2 0 2.206937 1.270895 3.575476 --------------------------------------------------------------------- Lengths of translation vectors: 4.391206 4.391541 4.389735 Angles of translation vectors: 60.035766 59.978737 60.019229 --------------------------------------------------------------------- ==================== cdse-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.097989 -0.630067 -0.443120 2 34 0 1.097989 0.630067 0.443120 3 -2 0 4.380784 -0.014990 -0.006455 4 -2 0 2.202379 3.787522 -0.017792 5 -2 0 2.200732 1.267580 3.567816 --------------------------------------------------------------------- Lengths of translation vectors: 4.380814 4.381337 4.379417 Angles of translation vectors: 60.032734 59.978643 60.018700 --------------------------------------------------------------------- ==================== cdte-hse-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.163180 -0.668794 -0.471114 2 52 0 1.163180 0.668794 0.471114 3 -2 0 4.644590 -0.010978 -0.004538 4 -2 0 2.331121 4.017801 -0.012859 5 -2 0 2.329719 1.342871 3.785593 --------------------------------------------------------------------- Lengths of translation vectors: 4.644605 4.645107 4.643448 Angles of translation vectors: 60.021741 59.984118 60.013163 --------------------------------------------------------------------- ==================== cdte-lsda-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.133816 -0.656378 -0.465415 2 52 0 1.133816 0.656378 0.465415 3 -2 0 4.540938 0.006392 0.004755 4 -2 0 2.264051 3.937014 0.006905 5 -2 0 2.265376 1.306717 3.710557 --------------------------------------------------------------------- Lengths of translation vectors: 4.540945 4.541591 4.539567 Angles of translation vectors: 60.029897 59.980841 60.017473 --------------------------------------------------------------------- ==================== cdte-pbe-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.174829 -0.673664 -0.473345 2 52 0 1.174829 0.673664 0.473345 3 -2 0 4.685634 -0.018186 -0.008226 4 -2 0 2.357623 4.049886 -0.021233 5 -2 0 2.355246 1.356928 3.815165 --------------------------------------------------------------------- Lengths of translation vectors: 4.685676 4.686194 4.684434 Angles of translation vectors: 60.026831 59.985261 60.016610 --------------------------------------------------------------------- ==================== cdte-tpss-m2-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -1.171529 -0.672231 -0.472783 2 52 0 1.171529 0.672231 0.472783 3 -2 0 4.674101 -0.016156 -0.007036 4 -2 0 2.349982 4.040969 -0.019095 5 -2 0 2.348107 1.352780 3.806631 --------------------------------------------------------------------- Lengths of translation vectors: 4.674135 4.674635 4.672693 Angles of translation vectors: 60.029396 59.981064 60.018272 --------------------------------------------------------------------- ==================== gaas-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.008080 -0.582442 -0.412206 2 33 0 1.008080 0.582442 0.412206 3 -2 0 4.034024 0.001605 0.001935 4 -2 0 2.015074 3.495108 0.001374 5 -2 0 2.015539 1.162615 3.293790 --------------------------------------------------------------------- Lengths of translation vectors: 4.034025 4.034390 4.032756 Angles of translation vectors: 60.021978 59.980263 60.011978 --------------------------------------------------------------------- ==================== gaas-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.992947 -0.575411 -0.408381 2 33 0 0.992947 0.575411 0.408381 3 -2 0 3.978551 0.008028 0.005578 4 -2 0 1.981548 3.450609 0.008557 5 -2 0 1.983050 1.144167 3.251994 --------------------------------------------------------------------- Lengths of translation vectors: 3.978563 3.979109 3.977068 Angles of translation vectors: 60.030028 59.977069 60.017248 --------------------------------------------------------------------- ==================== gaas-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.021020 -0.588419 -0.415453 2 33 0 1.021020 0.588419 0.415453 3 -2 0 4.081208 -0.004222 -0.001005 4 -2 0 2.043461 3.533298 -0.005228 5 -2 0 2.043111 1.177845 3.329107 --------------------------------------------------------------------- Lengths of translation vectors: 4.081210 4.081660 4.079776 Angles of translation vectors: 60.027178 59.980809 60.016613 --------------------------------------------------------------------- ==================== gaas-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.015853 -0.586005 -0.414193 2 33 0 1.015853 0.586005 0.414193 3 -2 0 4.062396 -0.001981 0.000349 4 -2 0 2.032058 3.518331 -0.002712 5 -2 0 2.032145 1.171594 3.314829 --------------------------------------------------------------------- Lengths of translation vectors: 4.062397 4.062994 4.060829 Angles of translation vectors: 60.028298 59.976480 60.018801 --------------------------------------------------------------------- ==================== gan-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.798760 -0.460967 -0.325917 2 7 0 0.798760 0.460967 0.325917 3 -2 0 3.195073 -0.000296 0.000489 4 -2 0 1.597338 2.766690 -0.001529 5 -2 0 1.597671 0.921151 2.607638 --------------------------------------------------------------------- Lengths of translation vectors: 3.195073 3.194693 3.193877 Angles of translation vectors: 60.033411 59.978325 60.005498 --------------------------------------------------------------------- ==================== gan-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.791170 -0.456862 -0.323193 2 7 0 0.791170 0.456862 0.323193 3 -2 0 3.165639 0.000787 0.001234 4 -2 0 1.581599 2.741728 -0.000546 5 -2 0 1.582124 0.912116 2.583977 --------------------------------------------------------------------- Lengths of translation vectors: 3.165639 3.165206 3.164176 Angles of translation vectors: 60.039516 59.973441 60.006733 --------------------------------------------------------------------- ==================== gan-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.808139 -0.465937 -0.329296 2 7 0 0.808139 0.465937 0.329296 3 -2 0 3.232034 -0.000942 0.000706 4 -2 0 1.615983 2.796836 -0.003822 5 -2 0 1.617171 0.931009 2.636176 --------------------------------------------------------------------- Lengths of translation vectors: 3.232035 3.230125 3.229774 Angles of translation vectors: 60.058097 59.946976 59.997866 --------------------------------------------------------------------- ==================== gan-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.805011 -0.464321 -0.328166 2 7 0 0.805011 0.464321 0.328166 3 -2 0 3.219520 -0.001119 0.000297 4 -2 0 1.610101 2.787446 -0.002772 5 -2 0 1.610468 0.928004 2.626756 --------------------------------------------------------------------- Lengths of translation vectors: 3.219520 3.219050 3.217863 Angles of translation vectors: 60.043020 59.970067 60.008083 --------------------------------------------------------------------- ==================== gan-wu-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.800400 0.460656 -2.281499 2 31 0 0.800001 -0.460170 0.320206 3 7 0 -0.800001 0.462106 -0.320206 4 7 0 0.800401 -0.462592 2.281498 5 -2 0 3.199998 -0.000410 -0.000631 6 -2 0 -1.599640 2.767129 0.000961 7 -2 0 0.001041 -0.001275 5.204485 --------------------------------------------------------------------- Lengths of translation vectors: 3.199998 3.196224 5.204485 Angles of translation vectors: 90.000663 89.999846 120.038978 --------------------------------------------------------------------- ==================== gan-wu-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.793184 0.456811 -2.262140 2 31 0 0.792129 -0.456042 0.319330 3 7 0 -0.792118 0.457732 -0.319329 4 7 0 0.793173 -0.458502 2.262139 5 -2 0 3.168709 -0.001531 -0.001684 6 -2 0 -1.583018 2.740173 0.001821 7 -2 0 0.002758 -0.002018 5.165304 --------------------------------------------------------------------- Lengths of translation vectors: 3.168710 3.164569 5.165305 Angles of translation vectors: 90.001712 89.999837 120.043032 --------------------------------------------------------------------- ==================== gan-wu-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.809524 0.466280 -2.307450 2 31 0 0.808920 -0.465631 0.327551 3 7 0 -0.808924 0.466620 -0.327552 4 7 0 0.809528 -0.467269 2.307451 5 -2 0 3.234733 0.000975 -0.000980 6 -2 0 -1.618213 2.796610 0.001388 7 -2 0 0.001602 -0.001727 5.271588 --------------------------------------------------------------------- Lengths of translation vectors: 3.234734 3.231043 5.271589 Angles of translation vectors: 90.000360 89.999949 120.037862 --------------------------------------------------------------------- ==================== gan-wu-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.806988 0.463210 -2.298243 2 31 0 0.806884 -0.462803 0.322561 3 7 0 -0.806882 0.466425 -0.322567 4 7 0 0.806986 -0.466833 2.298249 5 -2 0 3.228002 -0.000467 0.000815 6 -2 0 -1.613566 2.789041 0.000233 7 -2 0 -0.000044 -0.001106 5.241285 --------------------------------------------------------------------- Lengths of translation vectors: 3.228002 3.222165 5.241285 Angles of translation vectors: 90.006078 89.986010 120.059294 --------------------------------------------------------------------- ==================== gap-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.969896 -0.559386 -0.395231 2 15 0 0.969896 0.559386 0.395231 3 -2 0 3.877937 -0.002370 -0.000548 4 -2 0 1.940657 3.358112 -0.002858 5 -2 0 1.940383 1.119305 3.164578 --------------------------------------------------------------------- Lengths of translation vectors: 3.877938 3.878540 3.877175 Angles of translation vectors: 60.015690 59.988665 60.011343 --------------------------------------------------------------------- ==================== gap-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.957227 -0.553316 -0.391780 2 15 0 0.957227 0.553316 0.391780 3 -2 0 3.831194 0.002327 0.002449 4 -2 0 1.912869 3.320228 0.002074 5 -2 0 1.913588 1.103623 3.128698 --------------------------------------------------------------------- Lengths of translation vectors: 3.831196 3.831839 3.829955 Angles of translation vectors: 60.030079 59.977894 60.017835 --------------------------------------------------------------------- ==================== gap-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.979418 -0.563926 -0.397819 2 15 0 0.979418 0.563926 0.397819 3 -2 0 3.913362 -0.006036 -0.002083 4 -2 0 1.961198 3.387017 -0.007312 5 -2 0 1.960626 1.130060 3.191136 --------------------------------------------------------------------- Lengths of translation vectors: 3.913367 3.913852 3.912089 Angles of translation vectors: 60.027180 59.980769 60.016061 --------------------------------------------------------------------- ==================== gap-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -0.977164 -0.562832 -0.397241 2 15 0 0.977164 0.562832 0.397241 3 -2 0 3.905028 -0.005283 -0.001504 4 -2 0 1.956237 3.380462 -0.006429 5 -2 0 1.955907 1.127288 3.184646 --------------------------------------------------------------------- Lengths of translation vectors: 3.905032 3.905692 3.903629 Angles of translation vectors: 60.029016 59.977312 60.020009 --------------------------------------------------------------------- ==================== gasb-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.086271 -0.625969 -0.441859 2 51 0 1.086271 0.625969 0.441859 3 -2 0 4.341753 -0.004712 -0.001547 4 -2 0 2.174473 3.758298 -0.005603 5 -2 0 2.173936 1.253732 3.541773 --------------------------------------------------------------------- Lengths of translation vectors: 4.341756 4.342023 4.340737 Angles of translation vectors: 60.016051 59.985612 60.009402 --------------------------------------------------------------------- ==================== gasb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.067293 -0.617582 -0.437643 2 51 0 1.067293 0.617582 0.437643 3 -2 0 4.273311 0.004891 0.003675 4 -2 0 2.131588 3.704268 0.005351 5 -2 0 2.132572 1.230425 3.491374 --------------------------------------------------------------------- Lengths of translation vectors: 4.273316 4.273792 4.272178 Angles of translation vectors: 60.025100 59.986192 60.016506 --------------------------------------------------------------------- ==================== gasb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.099778 -0.631926 -0.444831 2 51 0 1.099778 0.631926 0.444831 3 -2 0 4.389954 -0.011984 -0.005279 4 -2 0 2.204489 3.796592 -0.013843 5 -2 0 2.202904 1.269754 3.577182 --------------------------------------------------------------------- Lengths of translation vectors: 4.389974 4.390225 4.388768 Angles of translation vectors: 60.021779 59.988811 60.014777 --------------------------------------------------------------------- ==================== gasb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 -1.094808 -0.629711 -0.443769 2 51 0 1.094808 0.629711 0.443769 3 -2 0 4.372256 -0.009373 -0.003764 4 -2 0 2.193376 3.782695 -0.010896 5 -2 0 2.192268 1.263726 3.564006 --------------------------------------------------------------------- Lengths of translation vectors: 4.372268 4.372620 4.370947 Angles of translation vectors: 60.021881 59.984686 60.015713 --------------------------------------------------------------------- ==================== ge-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -1.008700 -0.581240 -0.410289 2 32 0 1.008700 0.581240 0.410289 3 -2 0 4.031762 -0.004409 -0.001284 4 -2 0 2.019137 3.490038 -0.005338 5 -2 0 2.018694 1.163960 3.288609 --------------------------------------------------------------------- Lengths of translation vectors: 4.031765 4.032035 4.030494 Angles of translation vectors: 60.019604 59.981520 60.011441 --------------------------------------------------------------------- ==================== ge-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -0.995936 -0.575301 -0.407036 2 32 0 0.995936 0.575301 0.407036 3 -2 0 3.984465 0.000867 0.001766 4 -2 0 1.990628 3.452078 0.000628 5 -2 0 1.991033 1.148207 3.252858 --------------------------------------------------------------------- Lengths of translation vectors: 3.984465 3.984902 3.982923 Angles of translation vectors: 60.027620 59.979018 60.017779 --------------------------------------------------------------------- ==================== ge-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -1.023319 -0.588034 -0.414013 2 32 0 1.023319 0.588034 0.414013 3 -2 0 4.084771 -0.010815 -0.004477 4 -2 0 2.050881 3.532956 -0.012640 5 -2 0 2.049559 1.180966 3.328300 --------------------------------------------------------------------- Lengths of translation vectors: 4.084788 4.085101 4.083253 Angles of translation vectors: 60.026243 59.981376 60.016483 --------------------------------------------------------------------- ==================== ge-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 -1.017041 -0.585110 -0.412450 2 32 0 1.017041 0.585110 0.412450 3 -2 0 4.061938 -0.008155 -0.002906 4 -2 0 2.037138 3.514733 -0.009601 5 -2 0 2.036287 1.173430 3.311006 --------------------------------------------------------------------- Lengths of translation vectors: 4.061947 4.062434 4.060316 Angles of translation vectors: 60.026795 59.977193 60.018457 --------------------------------------------------------------------- ==================== inas-hse-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.083127 -0.623696 -0.439976 2 33 0 1.083127 0.623696 0.439976 3 -2 0 4.327742 -0.006515 -0.002538 4 -2 0 2.168947 3.745357 -0.007818 5 -2 0 2.168315 1.250214 3.529519 --------------------------------------------------------------------- Lengths of translation vectors: 4.327748 4.328059 4.326908 Angles of translation vectors: 60.020099 59.986139 60.010980 --------------------------------------------------------------------- ==================== inas-lsda-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.067039 -0.616556 -0.436377 2 33 0 1.067039 0.616556 0.436377 3 -2 0 4.269698 0.001469 0.001857 4 -2 0 2.132515 3.699505 0.001183 5 -2 0 2.133220 1.230292 3.486680 --------------------------------------------------------------------- Lengths of translation vectors: 4.269698 4.270124 4.268628 Angles of translation vectors: 60.032896 59.986895 60.019739 --------------------------------------------------------------------- ==================== inas-pbe-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.097837 -0.630192 -0.443251 2 33 0 1.097837 0.630192 0.443251 3 -2 0 4.380335 -0.014405 -0.006649 4 -2 0 2.201637 3.787277 -0.016772 5 -2 0 2.199940 1.267749 3.568356 --------------------------------------------------------------------- Lengths of translation vectors: 4.380363 4.380748 4.379508 Angles of translation vectors: 60.026971 59.991142 60.017826 --------------------------------------------------------------------- ==================== inas-tpss-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.093017 -0.628042 -0.442238 2 33 0 1.093017 0.628042 0.442238 3 -2 0 4.363101 -0.011906 -0.005258 4 -2 0 2.190826 3.773744 -0.014026 5 -2 0 2.189667 1.261902 3.555599 --------------------------------------------------------------------- Lengths of translation vectors: 4.363120 4.363606 4.362261 Angles of translation vectors: 60.028469 59.987897 60.019216 --------------------------------------------------------------------- ==================== inn-hse-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.888996 0.507275 -2.518659 2 49 0 0.889471 -0.507430 0.346212 3 7 0 -0.889453 0.518920 -0.346212 4 7 0 0.888980 -0.518764 2.518658 5 -2 0 3.558862 -0.001212 0.000798 6 -2 0 -1.778340 3.074040 -0.000608 7 -2 0 -0.001260 0.000408 5.728805 --------------------------------------------------------------------- Lengths of translation vectors: 3.558863 3.551368 5.728805 Angles of translation vectors: 89.999979 89.999748 120.069006 --------------------------------------------------------------------- ==================== inn-lsda-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.881309 0.500377 -2.496881 2 49 0 0.881363 -0.500456 0.344756 3 7 0 -0.881285 0.517161 -0.344772 4 7 0 0.881232 -0.517080 2.496897 5 -2 0 3.528122 -0.004803 -0.000090 6 -2 0 -1.759593 3.045877 0.000573 7 -2 0 -0.000246 0.000109 5.683572 --------------------------------------------------------------------- Lengths of translation vectors: 3.528125 3.517603 5.683572 Angles of translation vectors: 89.988471 90.003944 120.092885 --------------------------------------------------------------------- ==================== inn-pbe-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.900349 0.510229 -2.551318 2 49 0 0.900832 -0.510177 0.352578 3 7 0 -0.900837 0.528129 -0.352578 4 7 0 0.900357 -0.528180 2.551318 5 -2 0 3.602227 0.002372 0.000785 6 -2 0 -1.803077 3.110134 -0.000444 7 -2 0 -0.001269 -0.000102 5.806968 --------------------------------------------------------------------- Lengths of translation vectors: 3.602228 3.594999 5.806969 Angles of translation vectors: 90.001676 90.000036 120.064975 --------------------------------------------------------------------- ==================== inn-tpss-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -0.896796 0.507686 -2.537277 2 49 0 0.898301 -0.508325 0.346823 3 7 0 -0.898305 0.527617 -0.346823 4 7 0 0.896803 -0.526975 2.537278 5 -2 0 3.593153 0.001598 0.002443 6 -2 0 -1.797826 3.101886 -0.002136 7 -2 0 -0.003918 0.001683 5.765147 --------------------------------------------------------------------- Lengths of translation vectors: 3.593154 3.585231 5.765149 Angles of translation vectors: 90.000135 89.999971 120.070748 --------------------------------------------------------------------- ==================== inp-hse-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.045383 -0.602513 -0.425504 2 15 0 1.045383 0.602513 0.425504 3 -2 0 4.179205 -0.003278 -0.001214 4 -2 0 2.091931 3.616846 -0.005464 5 -2 0 2.092082 1.206063 3.409546 --------------------------------------------------------------------- Lengths of translation vectors: 4.179206 4.178251 4.178085 Angles of translation vectors: 60.032364 59.982545 60.000484 --------------------------------------------------------------------- ==================== inp-lsda-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.031587 -0.596277 -0.422214 2 15 0 1.031587 0.596277 0.422214 3 -2 0 4.129021 0.002940 0.002063 4 -2 0 2.061450 3.577140 0.002147 5 -2 0 2.062196 1.189639 3.372248 --------------------------------------------------------------------- Lengths of translation vectors: 4.129023 4.128621 4.127947 Angles of translation vectors: 60.029129 59.987927 60.005021 --------------------------------------------------------------------- ==================== inp-pbe-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.057169 -0.607831 -0.428334 2 15 0 1.057169 0.607831 0.428334 3 -2 0 4.221959 -0.008784 -0.004172 4 -2 0 2.117980 3.650894 -0.012073 5 -2 0 2.117511 1.220106 3.441378 --------------------------------------------------------------------- Lengths of translation vectors: 4.221970 4.220783 4.220853 Angles of translation vectors: 60.036662 59.982116 60.000017 --------------------------------------------------------------------- ==================== inp-tpss-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.055533 -0.607043 -0.427984 2 15 0 1.055533 0.607043 0.427984 3 -2 0 4.216150 -0.007948 -0.003605 4 -2 0 2.114205 3.646230 -0.011372 5 -2 0 2.114062 1.217989 3.436850 --------------------------------------------------------------------- Lengths of translation vectors: 4.216159 4.214853 4.214818 Angles of translation vectors: 60.040492 59.977807 60.001421 --------------------------------------------------------------------- ==================== insb-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.156475 -0.665942 -0.469786 2 51 0 1.156475 0.665942 0.469786 3 -2 0 4.620754 -0.006803 -0.002984 4 -2 0 2.315847 3.998718 -0.008096 5 -2 0 2.315063 1.335329 3.768762 --------------------------------------------------------------------- Lengths of translation vectors: 4.620760 4.620926 4.620194 Angles of translation vectors: 60.013521 59.991924 60.007179 --------------------------------------------------------------------- ==================== insb-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.135584 -0.657119 -0.465749 2 51 0 1.135584 0.657119 0.465749 3 -2 0 4.546524 0.005186 0.003283 4 -2 0 2.267478 3.941037 0.005635 5 -2 0 2.268737 1.309291 3.715345 --------------------------------------------------------------------- Lengths of translation vectors: 4.546528 4.546786 4.545899 Angles of translation vectors: 60.030095 60.000555 60.020633 --------------------------------------------------------------------- ==================== insb-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.171258 -0.672179 -0.472641 2 51 0 1.171258 0.672179 0.472641 3 -2 0 4.672426 -0.016066 -0.007925 4 -2 0 2.348917 4.039235 -0.018641 5 -2 0 2.346876 1.352986 3.806346 --------------------------------------------------------------------- Lengths of translation vectors: 4.672460 4.672599 4.671902 Angles of translation vectors: 60.025064 60.002844 60.017798 --------------------------------------------------------------------- ==================== insb-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 49 0 -1.166687 -0.670221 -0.471801 2 51 0 1.166687 0.670221 0.471801 3 -2 0 4.656471 -0.013215 -0.006442 4 -2 0 2.338571 4.026771 -0.015552 5 -2 0 2.337078 1.347494 3.794772 --------------------------------------------------------------------- Lengths of translation vectors: 4.656494 4.656612 4.655961 Angles of translation vectors: 60.024549 59.999841 60.016378 --------------------------------------------------------------------- ==================== mgo-hse-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.489818 -0.859931 -0.607904 2 8 0 1.492421 0.860836 0.608440 3 -2 0 2.982486 -0.001090 -0.000479 4 -2 0 1.491117 2.583507 -0.003675 5 -2 0 1.490671 0.858943 2.436788 --------------------------------------------------------------------- Lengths of translation vectors: 2.982487 2.982944 2.982921 Angles of translation vectors: 60.119255 60.033151 60.028802 --------------------------------------------------------------------- ==================== mgo-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.478444 -0.853728 -0.603755 2 8 0 1.475002 0.852483 0.602973 3 -2 0 2.952987 0.002431 0.001010 4 -2 0 1.476844 2.558674 -0.000583 5 -2 0 1.477106 0.851266 2.413039 --------------------------------------------------------------------- Lengths of translation vectors: 2.952988 2.954299 2.954531 Angles of translation vectors: 60.046407 59.969412 59.959682 --------------------------------------------------------------------- ==================== mgo-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.504116 -0.867947 -0.613289 2 8 0 1.514383 0.871653 0.615546 3 -2 0 3.016667 -0.003070 -0.000885 4 -2 0 1.511103 2.613078 -0.006214 5 -2 0 1.509399 0.869158 2.464870 --------------------------------------------------------------------- Lengths of translation vectors: 3.016669 3.018551 3.018163 Angles of translation vectors: 60.134395 60.028281 60.018200 --------------------------------------------------------------------- ==================== mgo-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.497748 -0.864213 -0.610733 2 8 0 1.504571 0.866607 0.612170 3 -2 0 3.002991 -0.003245 -0.001450 4 -2 0 1.501147 2.601329 -0.007325 5 -2 0 1.500115 0.863275 2.454497 --------------------------------------------------------------------- Lengths of translation vectors: 3.002993 3.003400 3.003355 Angles of translation vectors: 60.223904 60.081065 60.074020 --------------------------------------------------------------------- ==================== mgs-zb-hse-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.993839 -0.573793 -0.405733 2 16 0 0.993839 0.573793 0.405733 3 -2 0 3.975354 0.000000 0.000000 4 -2 0 1.987677 3.442758 0.000000 5 -2 0 1.987677 1.147586 3.245863 --------------------------------------------------------------------- Lengths of translation vectors: 3.975354 3.975354 3.975354 Angles of translation vectors: 60.000000 60.000000 60.000000 --------------------------------------------------------------------- ==================== mgs-zb-lsda-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.994214 -0.573124 -0.406580 2 16 0 0.994214 0.573124 0.406580 3 -2 0 3.985234 0.010479 0.005673 4 -2 0 1.980373 3.433156 -0.014895 5 -2 0 1.988008 1.133136 3.245834 --------------------------------------------------------------------- Lengths of translation vectors: 3.985252 3.963415 3.971349 Angles of translation vectors: 60.382476 59.834518 59.871998 --------------------------------------------------------------------- ==================== mgs-zb-pbe-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.013789 -0.583004 -0.411601 2 16 0 1.013789 0.583004 0.411601 3 -2 0 4.053651 -0.002304 -0.000360 4 -2 0 2.025932 3.494524 -0.018618 5 -2 0 2.030996 1.161600 3.299519 --------------------------------------------------------------------- Lengths of translation vectors: 4.053651 4.039362 4.044884 Angles of translation vectors: 60.230170 59.875605 59.930108 --------------------------------------------------------------------- ==================== mgs-zb-tpss-m2-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.013178 -0.582169 -0.411875 2 16 0 1.013178 0.582169 0.411875 3 -2 0 4.052813 -0.000197 0.000536 4 -2 0 2.022347 3.490997 -0.020665 5 -2 0 2.030630 1.159881 3.297668 --------------------------------------------------------------------- Lengths of translation vectors: 4.052813 4.034523 4.042697 Angles of translation vectors: 60.273599 59.841773 59.919407 --------------------------------------------------------------------- ==================== mgse-hse-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.936412 -1.118646 -0.790765 2 34 0 1.952207 1.123592 0.793474 3 -2 0 3.889654 -0.001439 0.003270 4 -2 0 1.944939 3.367650 -0.009905 5 -2 0 1.943832 1.119145 3.175068 --------------------------------------------------------------------- Lengths of translation vectors: 3.889656 3.888953 3.887419 Angles of translation vectors: 60.178916 59.959540 60.013476 --------------------------------------------------------------------- ==================== mgse-lsda-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.913209 -1.104547 -0.780956 2 34 0 1.915529 1.105229 0.781319 3 -2 0 3.829845 -0.001243 0.000512 4 -2 0 1.913979 3.318468 -0.004601 5 -2 0 1.914129 1.102718 3.128547 --------------------------------------------------------------------- Lengths of translation vectors: 3.829846 3.830870 3.829841 Angles of translation vectors: 60.122885 60.012626 60.043745 --------------------------------------------------------------------- ==================== mgse-pbe-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.945468 -1.124468 -0.794788 2 34 0 1.966565 1.131197 0.798473 3 -2 0 3.911013 -0.003092 0.003204 4 -2 0 1.958170 3.387983 -0.010180 5 -2 0 1.956122 1.127496 3.193591 --------------------------------------------------------------------- Lengths of translation vectors: 3.911016 3.913178 3.911097 Angles of translation vectors: 60.149303 59.961132 60.018725 --------------------------------------------------------------------- ==================== mgse-tpss-m-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.941922 -1.122028 -0.793091 2 34 0 1.960936 1.128008 0.796363 3 -2 0 3.903836 -0.002630 0.003571 4 -2 0 1.952480 3.381101 -0.011812 5 -2 0 1.950949 1.122851 3.187087 --------------------------------------------------------------------- Lengths of translation vectors: 3.903838 3.904377 3.901861 Angles of translation vectors: 60.213232 59.963101 60.033861 --------------------------------------------------------------------- ==================== mgte-hse-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.142693 -0.659162 -0.465855 2 52 0 1.142693 0.659162 0.465855 3 -2 0 4.569289 -0.002321 -0.000289 4 -2 0 2.286087 3.956928 -0.003006 5 -2 0 2.285992 1.318539 3.729108 --------------------------------------------------------------------- Lengths of translation vectors: 4.569290 4.569844 4.568430 Angles of translation vectors: 60.020208 59.987374 60.012237 --------------------------------------------------------------------- ==================== mgte-lsda-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.123009 -0.650768 -0.461957 2 52 0 1.123009 0.650768 0.461957 3 -2 0 4.499684 0.009138 0.006056 4 -2 0 2.241259 3.902674 0.009899 5 -2 0 2.242941 1.294135 3.678423 --------------------------------------------------------------------- Lengths of translation vectors: 4.499697 4.500467 4.498485 Angles of translation vectors: 60.028196 59.981310 60.015324 --------------------------------------------------------------------- ==================== mgte-pbe-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.150380 -0.662402 -0.467361 2 52 0 1.150380 0.662402 0.467361 3 -2 0 4.596502 -0.006870 -0.002592 4 -2 0 2.303560 3.978266 -0.008296 5 -2 0 2.302798 1.327794 3.748761 --------------------------------------------------------------------- Lengths of translation vectors: 4.596508 4.597071 4.595554 Angles of translation vectors: 60.022528 59.986765 60.013243 --------------------------------------------------------------------- ==================== mgte-tpss-m2-pVDZ-PP ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.151220 -0.662648 -0.467622 2 52 0 1.151220 0.662648 0.467622 3 -2 0 4.599623 -0.007253 -0.002708 4 -2 0 2.305236 3.980682 -0.009137 5 -2 0 2.304759 1.328745 3.750704 --------------------------------------------------------------------- Lengths of translation vectors: 4.599629 4.600003 4.598397 Angles of translation vectors: 60.025861 59.981964 60.014962 --------------------------------------------------------------------- ==================== si-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.962615 -0.555484 -0.392594 2 14 0 0.962615 0.555484 0.392594 3 -2 0 3.850045 -0.001276 0.000805 4 -2 0 1.925320 3.334464 -0.002137 5 -2 0 1.925535 1.109829 3.141745 --------------------------------------------------------------------- Lengths of translation vectors: 3.850045 3.850391 3.848372 Angles of translation vectors: 60.034039 59.971823 60.016856 --------------------------------------------------------------------- ==================== si-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.956104 -0.552401 -0.390758 2 14 0 0.956104 0.552401 0.390758 3 -2 0 3.826043 0.000875 0.002778 4 -2 0 1.911039 3.315443 0.000069 5 -2 0 1.911636 1.101051 3.122921 --------------------------------------------------------------------- Lengths of translation vectors: 3.826044 3.826778 3.823519 Angles of translation vectors: 60.054173 59.958546 60.027539 --------------------------------------------------------------------- ==================== si-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.969215 -0.558677 -0.394382 2 14 0 0.969215 0.558677 0.394382 3 -2 0 3.874534 -0.003988 -0.000159 4 -2 0 1.939596 3.354822 -0.005218 5 -2 0 1.939476 1.117090 3.160110 --------------------------------------------------------------------- Lengths of translation vectors: 3.874536 3.875163 3.872434 Angles of translation vectors: 60.045004 59.966205 60.024582 --------------------------------------------------------------------- ==================== si-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.966701 -0.557471 -0.393703 2 14 0 0.966701 0.557471 0.393703 3 -2 0 3.865243 -0.003122 0.000507 4 -2 0 1.934072 3.347409 -0.004226 5 -2 0 1.934197 1.113954 3.152897 --------------------------------------------------------------------- Lengths of translation vectors: 3.865244 3.865979 3.863001 Angles of translation vectors: 60.047522 59.962140 60.027766 --------------------------------------------------------------------- ==================== sic-hse-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.772909 -0.446260 -0.315482 2 6 0 0.772909 0.446260 0.315482 3 -2 0 3.091887 -0.000395 0.001176 4 -2 0 1.545555 2.678862 -0.001052 5 -2 0 1.545831 0.890844 2.523251 --------------------------------------------------------------------- Lengths of translation vectors: 3.091888 3.092740 3.090306 Angles of translation vectors: 60.040138 59.967382 60.024760 --------------------------------------------------------------------- ==================== sic-lsda-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.769742 -0.444531 -0.314295 2 6 0 0.769742 0.444531 0.314295 3 -2 0 3.079546 -0.000138 0.001616 4 -2 0 1.539019 2.668612 -0.000915 5 -2 0 1.539367 0.886822 2.513087 --------------------------------------------------------------------- Lengths of translation vectors: 3.079546 3.080595 3.077615 Angles of translation vectors: 60.049150 59.960458 60.030049 --------------------------------------------------------------------- ==================== sic-pbe-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.778629 -0.449329 -0.317676 2 6 0 0.778629 0.449329 0.317676 3 -2 0 3.114523 -0.000909 0.001284 4 -2 0 1.556833 2.698050 -0.002330 5 -2 0 1.557661 0.896877 2.540894 --------------------------------------------------------------------- Lengths of translation vectors: 3.114523 3.114997 3.112369 Angles of translation vectors: 60.058626 59.951895 60.030878 --------------------------------------------------------------------- ==================== sic-tpss-m-6-311gs ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.776866 -0.448344 -0.317039 2 6 0 0.776866 0.448344 0.317039 3 -2 0 3.107677 -0.000736 0.001555 4 -2 0 1.553120 2.692324 -0.002317 5 -2 0 1.554114 0.894634 2.535217 --------------------------------------------------------------------- Lengths of translation vectors: 3.107677 3.108182 3.105312 Angles of translation vectors: 60.064698 59.946428 60.034268 --------------------------------------------------------------------- ==================== srs-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.129647 -1.229730 -0.869212 2 16 0 2.138816 1.232978 0.871074 3 -2 0 4.268383 -0.003965 -0.001628 4 -2 0 2.134974 3.697605 -0.004061 5 -2 0 2.133154 1.231467 3.486282 --------------------------------------------------------------------- Lengths of translation vectors: 4.268385 4.269709 4.268608 Angles of translation vectors: 60.070072 60.056167 60.051355 --------------------------------------------------------------------- ==================== srs-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.101315 -1.213126 -0.857938 2 16 0 2.088642 1.208715 0.855275 3 -2 0 4.189124 0.004536 0.001768 4 -2 0 2.095490 3.630447 0.003498 5 -2 0 2.095545 1.208645 3.421413 --------------------------------------------------------------------- Lengths of translation vectors: 4.189127 4.191806 4.190251 Angles of translation vectors: 59.967138 59.949923 59.944467 --------------------------------------------------------------------- ==================== srs-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.137164 -1.234316 -0.872226 2 16 0 2.152166 1.239691 0.875304 3 -2 0 4.287648 -0.004904 -0.001392 4 -2 0 2.147155 3.715541 -0.005826 5 -2 0 2.143838 1.237068 3.502531 --------------------------------------------------------------------- Lengths of translation vectors: 4.287651 4.291335 4.288835 Angles of translation vectors: 60.083673 60.048313 60.042568 --------------------------------------------------------------------- ==================== srs-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.133544 -1.231786 -0.870589 2 16 0 2.145733 1.235987 0.873006 3 -2 0 4.280276 -0.003731 -0.000809 4 -2 0 2.139792 3.706684 -0.007535 5 -2 0 2.138013 1.232269 3.495455 --------------------------------------------------------------------- Lengths of translation vectors: 4.280278 4.279985 4.278761 Angles of translation vectors: 60.145557 60.047981 60.053029 --------------------------------------------------------------------- ==================== srse-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.216200 -1.279568 -0.904563 2 34 0 2.225934 1.282928 0.906527 3 -2 0 4.442730 -0.003158 -0.000583 4 -2 0 2.220903 3.847305 -0.005253 5 -2 0 2.220258 1.280671 3.627844 --------------------------------------------------------------------- Lengths of translation vectors: 4.442732 4.442318 4.441949 Angles of translation vectors: 60.091226 60.031337 60.044531 --------------------------------------------------------------------- ==================== srse-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.183042 -1.259964 -0.891270 2 34 0 2.166283 1.254014 0.887766 3 -2 0 4.349324 0.006481 0.003171 4 -2 0 2.173939 3.768063 0.003547 5 -2 0 2.175761 1.253607 3.551330 --------------------------------------------------------------------- Lengths of translation vectors: 4.349330 4.350209 4.349415 Angles of translation vectors: 59.979696 59.916188 59.932323 --------------------------------------------------------------------- ==================== srse-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.222023 -1.283023 -0.906893 2 34 0 2.236435 1.288031 0.909818 3 -2 0 4.459087 -0.005223 -0.001385 4 -2 0 2.229176 3.861747 -0.007103 5 -2 0 2.228078 1.285313 3.641689 --------------------------------------------------------------------- Lengths of translation vectors: 4.459091 4.458965 4.458505 Angles of translation vectors: 60.118703 60.056563 60.071621 --------------------------------------------------------------------- ==================== srse-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.218099 -1.280530 -0.905223 2 34 0 2.229356 1.284349 0.907458 3 -2 0 4.448882 -0.002979 -0.000035 4 -2 0 2.223004 3.851655 -0.007115 5 -2 0 2.222571 1.280904 3.632254 --------------------------------------------------------------------- Lengths of translation vectors: 4.448883 4.447139 4.446774 Angles of translation vectors: 60.130958 60.025334 60.046781 --------------------------------------------------------------------- ==================== srte-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.362609 -1.364169 -0.964343 2 52 0 2.375313 1.368543 0.966886 3 -2 0 4.738744 -0.003371 -0.000233 4 -2 0 2.368783 4.103265 -0.006785 5 -2 0 2.367962 1.365382 3.869250 --------------------------------------------------------------------- Lengths of translation vectors: 4.738745 4.737928 4.737363 Angles of translation vectors: 60.109547 60.026278 60.043288 --------------------------------------------------------------------- ==================== srte-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.323456 -1.340803 -0.948505 2 52 0 2.303132 1.333571 0.944283 3 -2 0 4.626674 0.007992 0.003788 4 -2 0 2.312414 4.007501 0.004779 5 -2 0 2.314700 1.333567 3.777035 --------------------------------------------------------------------- Lengths of translation vectors: 4.626682 4.626807 4.626255 Angles of translation vectors: 59.961438 59.900353 59.915132 --------------------------------------------------------------------- ==================== srte-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.365980 -1.366235 -0.965738 2 52 0 2.381544 1.371640 0.968880 3 -2 0 4.748226 -0.005016 -0.001092 4 -2 0 2.373689 4.111852 -0.007414 5 -2 0 2.372570 1.368651 3.877515 --------------------------------------------------------------------- Lengths of translation vectors: 4.748228 4.747819 4.747359 Angles of translation vectors: 60.114740 60.048042 60.063577 --------------------------------------------------------------------- ==================== srte-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 38 0 -2.363293 -1.364409 -0.964506 2 52 0 2.376576 1.368903 0.967119 3 -2 0 4.741717 -0.002898 0.000261 4 -2 0 2.369089 4.104587 -0.008189 5 -2 0 2.368455 1.364754 3.870864 --------------------------------------------------------------------- Lengths of translation vectors: 4.741717 4.739228 4.738747 Angles of translation vectors: 60.140913 60.021491 60.042352 --------------------------------------------------------------------- ==================== zns-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -0.960678 -0.554043 -0.391736 2 16 0 0.960678 0.554043 0.391736 3 -2 0 3.842742 0.000036 -0.000049 4 -2 0 1.920794 3.324022 -0.003922 5 -2 0 1.922046 1.107565 3.135495 --------------------------------------------------------------------- Lengths of translation vectors: 3.842742 3.839087 3.840871 Angles of translation vectors: 60.051988 59.972759 59.977907 --------------------------------------------------------------------- ==================== zns-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -0.939083 -0.543629 -0.385690 2 16 0 0.939083 0.543629 0.385690 3 -2 0 3.762469 0.007593 0.004256 4 -2 0 1.874076 3.259149 0.004941 5 -2 0 1.876273 1.081879 3.074333 --------------------------------------------------------------------- Lengths of translation vectors: 3.762479 3.759553 3.760637 Angles of translation vectors: 60.054660 59.971657 59.984564 --------------------------------------------------------------------- ==================== zns-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -0.967443 -0.557302 -0.393589 2 16 0 0.967443 0.557302 0.393589 3 -2 0 3.867774 -0.002559 -0.001420 4 -2 0 1.935565 3.344517 -0.006521 5 -2 0 1.936408 1.115793 3.154540 --------------------------------------------------------------------- Lengths of translation vectors: 3.867775 3.864226 3.865979 Angles of translation vectors: 60.045372 59.973956 59.978759 --------------------------------------------------------------------- ==================== zns-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -0.967292 -0.556583 -0.393955 2 16 0 0.967292 0.556583 0.393955 3 -2 0 3.870642 0.001858 0.001022 4 -2 0 1.931535 3.339683 -0.011911 5 -2 0 1.936266 1.110650 3.153237 --------------------------------------------------------------------- Lengths of translation vectors: 3.870642 3.858037 3.863363 Angles of translation vectors: 60.181259 59.898052 59.929382 --------------------------------------------------------------------- ==================== znse-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.009553 -0.581980 -0.411005 2 34 0 1.009553 0.581980 0.411005 3 -2 0 4.035896 -0.003661 -0.000559 4 -2 0 2.020406 3.494565 -0.004416 5 -2 0 2.020116 1.164581 3.292327 --------------------------------------------------------------------- Lengths of translation vectors: 4.035897 4.036588 4.034419 Angles of translation vectors: 60.024471 59.977159 60.017352 --------------------------------------------------------------------- ==================== znse-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -0.986510 -0.571214 -0.405102 2 34 0 0.986510 0.571214 0.405102 3 -2 0 3.951442 0.006042 0.004851 4 -2 0 1.969683 3.426578 0.006399 5 -2 0 1.970928 1.136764 3.228597 --------------------------------------------------------------------- Lengths of translation vectors: 3.951450 3.952358 3.949763 Angles of translation vectors: 60.031636 59.970772 60.020951 --------------------------------------------------------------------- ==================== znse-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.018041 -0.585904 -0.413160 2 34 0 1.018041 0.585904 0.413160 3 -2 0 4.067016 -0.007435 -0.002284 4 -2 0 2.039043 3.519836 -0.008729 5 -2 0 2.038253 1.174453 3.315428 --------------------------------------------------------------------- Lengths of translation vectors: 4.067024 4.067803 4.065203 Angles of translation vectors: 60.028795 59.973329 60.021016 --------------------------------------------------------------------- ==================== znse-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.015147 -0.584517 -0.412481 2 34 0 1.015147 0.584517 0.412481 3 -2 0 4.056476 -0.006223 -0.001451 4 -2 0 2.032550 3.511519 -0.007453 5 -2 0 2.032142 1.170864 3.307284 --------------------------------------------------------------------- Lengths of translation vectors: 4.056481 4.057348 4.054461 Angles of translation vectors: 60.031730 59.968505 60.024645 --------------------------------------------------------------------- ==================== znte-hse-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.088502 -0.626792 -0.442147 2 52 0 1.088502 0.626792 0.442147 3 -2 0 4.349249 -0.006866 -0.001964 4 -2 0 2.179685 3.764593 -0.008114 5 -2 0 2.178905 1.255650 3.546484 --------------------------------------------------------------------- Lengths of translation vectors: 4.349255 4.350087 4.347624 Angles of translation vectors: 60.030467 59.977068 60.019779 --------------------------------------------------------------------- ==================== znte-lsda-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.062181 -0.615112 -0.436302 2 52 0 1.062181 0.615112 0.436302 3 -2 0 4.254687 0.006679 0.005409 4 -2 0 2.120575 3.689738 0.006975 5 -2 0 2.122003 1.223488 3.476661 --------------------------------------------------------------------- Lengths of translation vectors: 4.254695 4.255708 4.252880 Angles of translation vectors: 60.040359 59.970449 60.023041 --------------------------------------------------------------------- ==================== znte-pbe-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.097229 -0.630611 -0.444068 2 52 0 1.097229 0.630611 0.444068 3 -2 0 4.380713 -0.011652 -0.003931 4 -2 0 2.199029 3.789722 -0.013776 5 -2 0 2.197868 1.265568 3.569241 --------------------------------------------------------------------- Lengths of translation vectors: 4.380730 4.381542 4.378558 Angles of translation vectors: 60.042263 59.969598 60.027449 --------------------------------------------------------------------- ==================== znte-tpss-m-S-RSC ==================== --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 30 0 -1.093184 -0.628718 -0.443306 2 52 0 1.093184 0.628718 0.443306 3 -2 0 4.366331 -0.009457 -0.002642 4 -2 0 2.189639 3.778449 -0.011794 5 -2 0 2.189327 1.260502 3.558437 --------------------------------------------------------------------- Lengths of translation vectors: 4.366343 4.367074 4.364000 Angles of translation vectors: 60.049783 59.963028 60.031501 --------------------------------------------------------------------- =========================================== =========================================== =========================================== 2) SC-40 input files in Gaussian format =========================================== =========================================== =========================================== #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BaS (rs structure) a = 6.389 0,1 Ba 0.000 0.000 0.000 S 3.195 3.195 3.195 -2 0.000 3.195 3.195 -2 3.195 0.000 3.195 -2 3.195 3.195 0.000 BA 0 S 3 1.00 2.39619000 -5.92889500 2.24330500 6.64693400 0.717402000 -0.551437000 S 1 1.00 0.278446000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.92674200 0.763359000 2.52071800 -1.02201400 0.524095000 0.649836000 P 1 1.00 0.203428000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 0.966315000 -0.908938000 0.893828000 0.947240000 0.273195000 0.322057000 D 1 1.00 0.120000000 1.00000000 F 1 1.00 0.697000000 1.00000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 0.420403000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 0.807994000 1.00000000 P 1 1.00 0.277460000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** BA 0 BA-ECP 4 46 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 9.52698600 427.84581600 2 4.48751000 204.41753000 P-G POTENTIAL 2 2 8.31593000 293.60586400 2 4.29221700 294.19331600 D-G POTENTIAL 2 2 5.91610800 112.55040200 2 2.87484200 181.78262100 F-G POTENTIAL 1 2 3.58946500 -33.47317400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BaSe (rs structure) a = 6.595 0,1 Ba 0.000 0.000 0.000 Se 3.297 3.297 3.297 -2 0.000 3.297 3.297 -2 3.297 0.000 3.297 -2 3.297 3.297 0.000 BA 0 S 3 1.00 2.39619000 -5.92889500 2.24330500 6.64693400 0.717402000 -0.551437000 S 1 1.00 0.278446000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.92674200 0.763359000 2.52071800 -1.02201400 0.524095000 0.649836000 P 1 1.00 0.203428000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 0.966315000 -0.908938000 0.893828000 0.947240000 0.273195000 0.322057000 D 1 1.00 0.120000000 1.00000000 F 1 1.00 0.697000000 1.00000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 BA 0 BA-ECP 4 46 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 9.52698600 427.84581600 2 4.48751000 204.41753000 P-G POTENTIAL 2 2 8.31593000 293.60586400 2 4.29221700 294.19331600 D-G POTENTIAL 2 2 5.91610800 112.55040200 2 2.87484200 181.78262100 F-G POTENTIAL 1 2 3.58946500 -33.47317400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BaTe (rs structure) a = 7.007 0,1 Ba 0.000 0.000 0.000 Te 3.503 3.503 3.503 -2 0.000 3.503 3.503 -2 3.503 0.000 3.503 -2 3.503 3.503 0.000 BA 0 S 3 1.00 2.39619000 -5.92889500 2.24330500 6.64693400 0.717402000 -0.551437000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.278446000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 2.92674200 0.763359000 2.52071800 -1.02201400 P 1 1.00 0.800000000 0.649836000 P 1 1.00 0.524095000 0.649836000 P 1 1.00 0.203428000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 2 1.00 0.966315000 -0.908938000 0.893828000 0.947240000 D 1 1.00 0.500000000 0.322057000 D 1 1.00 0.273195000 0.322057000 D 1 1.00 0.120000000 1.00000000 F 1 1.00 0.697000000 1.00000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.750000000 1.00000000 P 1 1.00 0.500000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.500000000 1.00000000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 BA 0 BA-ECP 4 46 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 9.52698600 427.84581600 2 4.48751000 204.41753000 P-G POTENTIAL 2 2 8.31593000 293.60586400 2 4.29221700 294.19331600 D-G POTENTIAL 2 2 5.91610800 112.55040200 2 2.87484200 181.78262100 F-G POTENTIAL 1 2 3.58946500 -33.47317400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BaS (rs structure) a = 6.389 0,1 Ba 0.000 0.000 0.000 S 3.195 3.195 3.195 -2 0.000 3.195 3.195 -2 3.195 0.000 3.195 -2 3.195 3.195 0.000 BA 0 S 3 1.00 2.39619000 -5.92889500 2.24330500 6.64693400 0.717402000 -0.551437000 S 1 1.00 0.278446000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.92674200 0.763359000 2.52071800 -1.02201400 0.524095000 0.649836000 P 1 1.00 0.203428000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 0.966315000 -0.908938000 0.893828000 0.947240000 0.273195000 0.322057000 D 1 1.00 0.120000000 1.00000000 F 1 1.00 0.697000000 1.00000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 0.420403000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 0.807994000 1.00000000 P 1 1.00 0.277460000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** BA 0 BA-ECP 4 46 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 9.52698600 427.84581600 2 4.48751000 204.41753000 P-G POTENTIAL 2 2 8.31593000 293.60586400 2 4.29221700 294.19331600 D-G POTENTIAL 2 2 5.91610800 112.55040200 2 2.87484200 181.78262100 F-G POTENTIAL 1 2 3.58946500 -33.47317400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BaSe (rs structure) a = 6.595 0,1 Ba 0.000 0.000 0.000 Se 3.297 3.297 3.297 -2 0.000 3.297 3.297 -2 3.297 0.000 3.297 -2 3.297 3.297 0.000 BA 0 S 3 1.00 2.39619000 -5.92889500 2.24330500 6.64693400 0.717402000 -0.551437000 S 1 1.00 0.278446000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.92674200 0.763359000 2.52071800 -1.02201400 0.524095000 0.649836000 P 1 1.00 0.203428000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 0.966315000 -0.908938000 0.893828000 0.947240000 0.273195000 0.322057000 D 1 1.00 0.120000000 1.00000000 F 1 1.00 0.697000000 1.00000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 BA 0 BA-ECP 4 46 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 9.52698600 427.84581600 2 4.48751000 204.41753000 P-G POTENTIAL 2 2 8.31593000 293.60586400 2 4.29221700 294.19331600 D-G POTENTIAL 2 2 5.91610800 112.55040200 2 2.87484200 181.78262100 F-G POTENTIAL 1 2 3.58946500 -33.47317400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BaTe (rs structure) a = 7.007 0,1 Ba 0.000 0.000 0.000 Te 3.503 3.503 3.503 -2 0.000 3.503 3.503 -2 3.503 0.000 3.503 -2 3.503 3.503 0.000 BA 0 S 3 1.00 2.39619000 -5.92889500 2.24330500 6.64693400 0.717402000 -0.551437000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.278446000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 2.92674200 0.763359000 2.52071800 -1.02201400 P 1 1.00 0.800000000 0.649836000 P 1 1.00 0.524095000 0.649836000 P 1 1.00 0.203428000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 2 1.00 0.966315000 -0.908938000 0.893828000 0.947240000 D 1 1.00 0.500000000 0.322057000 D 1 1.00 0.273195000 0.322057000 D 1 1.00 0.120000000 1.00000000 F 1 1.00 0.697000000 1.00000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.750000000 1.00000000 P 1 1.00 0.500000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.500000000 1.00000000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 BA 0 BA-ECP 4 46 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 9.52698600 427.84581600 2 4.48751000 204.41753000 P-G POTENTIAL 2 2 8.31593000 293.60586400 2 4.29221700 294.19331600 D-G POTENTIAL 2 2 5.91610800 112.55040200 2 2.87484200 181.78262100 F-G POTENTIAL 1 2 3.58946500 -33.47317400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt AlAs (zb structure) a = 5.661 0,1 Al 0.0000 0.0000 0.0000 As 1.4152 1.4152 1.4152 -2 0.0000 2.8305 2.8305 -2 2.8305 0.0000 2.8305 -2 2.8305 2.8305 0.0000 AL 0 S 6 1.00 54866.4890 0.839000000E-03 8211.76650 0.652700000E-02 1866.17610 0.336660000E-01 531.129340 0.132902000 175.117970 0.401266000 64.0055000 0.531338000 S 3 1.00 64.0055000 0.202305000 25.2925070 0.624790000 10.5349100 0.227439000 S 1 1.00 3.20671100 1.00000000 S 1 1.00 1.15255500 1.00000000 S 1 1.00 0.176678000 1.00000000 P 4 1.00 259.283620 0.944800000E-02 61.0768700 0.709740000E-01 19.3032370 0.295636000 7.01088200 0.728219000 P 2 1.00 2.67386500 0.644467000 1.03659600 0.417413000 P 1 1.00 0.316819000 1.00000000 P 1 1.00 0.114257000 1.00000000 D 1 1.00 0.325000000 1.00000000 **** AS 0 S 6 1.00 2542.81000 0.113700000E-02 381.169000 0.605500000E-02 40.2342000 0.841250000E-01 16.1217000 -0.405285000 3.20189000 0.712926000 1.42096000 0.473376000 S 6 1.00 2542.81000 -0.390000000E-03 381.169000 -0.219000000E-02 40.2342000 -0.268530000E-01 16.1217000 0.136878000 3.20189000 -0.320457000 1.42096000 -0.337391000 S 1 1.00 0.321443000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 99.5349000 0.385700000E-02 24.1195000 -0.851010000E-01 5.84196000 0.404762000 2.56010000 0.531478000 1.09308000 0.184012000 0.318424000 0.576400000E-02 P 6 1.00 99.5349000 -0.772000000E-03 24.1195000 0.199410000E-01 5.84196000 -0.107210000 2.56010000 -0.172259000 1.09308000 0.876100000E-02 0.318424000 0.569744000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 113.509000 0.119800000E-01 36.8872000 0.795440000E-01 13.6893000 0.236755000 5.38964000 0.401534000 2.08046000 0.406686000 0.737568000 0.173162000 D 1 1.00 0.307800000 1.00000000 **** AS 0 AS-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 28.72512200 370.11402500 2 6.76768100 9.34929600 P-G POTENTIAL 4 2 45.33106400 99.14210300 2 44.76741500 198.30788000 2 19.53909000 28.38307300 2 18.97347100 56.87146400 D-G POTENTIAL 6 2 51.05715200 -18.48514500 2 50.15134000 -28.11353000 2 16.10893600 -1.22389500 2 14.67222300 -1.34576500 2 3.85192700 0.10175700 2 3.81350200 0.17033800 F-G POTENTIAL 2 2 11.94058400 -0.77523000 2 17.76116000 -2.15725900 ========================================= #P HSE2PBE/Gen SCF=Tight opt AlN (wu structure) a = 3.111 c = 4.981 u = 0.375 0,1 Al 1.5555 0.8981 0.0000 Al 1.5555 -0.8981 2.4905 N 1.5555 0.8981 1.8679 N 1.5555 -0.8981 4.3584 -2 1.5555 -2.6942 0.0000 -2 1.5555 2.6942 0.0000 -2 0.0000 0.0000 4.9810 AL 0 S 6 1.00 54866.4890 0.839000000E-03 8211.76650 0.652700000E-02 1866.17610 0.336660000E-01 531.129340 0.132902000 175.117970 0.401266000 64.0055000 0.531338000 S 3 1.00 64.0055000 0.202305000 25.2925070 0.624790000 10.5349100 0.227439000 S 1 1.00 3.20671100 1.00000000 S 1 1.00 1.15255500 1.00000000 S 1 1.00 0.70000000 1.00000000 S 1 1.00 0.35000000 1.00000000 S 1 1.00 0.176678000 1.00000000 P 4 1.00 259.283620 0.944800000E-02 61.0768700 0.709740000E-01 19.3032370 0.295636000 7.01088200 0.728219000 P 2 1.00 2.67386500 0.644467000 1.03659600 0.417413000 P 1 1.00 0.700000000 1.00000000 P 1 1.00 0.316819000 1.00000000 P 1 1.00 0.114257000 1.00000000 D 1 1.00 0.325000000 1.00000000 **** N 0 S 6 1.00 6293.48000 0.196979000E-02 949.044000 0.149613000E-01 218.776000 0.735006000E-01 63.6916000 0.248937000 18.8282000 0.602460000 2.72023000 0.256202000 SP 3 1.00 30.6331000 0.111906000 0.383119000E-01 7.02614000 0.921666000 0.237403000 2.11205000 -0.256919000E-02 0.817592000 SP 1 1.00 0.684009000 1.00000000 1.00000000 SP 1 1.00 0.250000000 1.00000000 1.00000000 SP 1 1.00 0.120000000 1.00000000 1.00000000 D 1 1.00 0.913000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight opt AlP (zb structure) a = 5.463 0,1 Al 0.0000 0.0000 0.0000 P 1.3658 1.3658 1.3658 -2 0.0000 2.7315 2.7315 -2 2.7315 0.0000 2.7315 -2 2.7315 2.7315 0.0000 AL 0 S 6 1.00 54866.4890 0.839000000E-03 8211.76650 0.652700000E-02 1866.17610 0.336660000E-01 531.129340 0.132902000 175.117970 0.401266000 64.0055000 0.531338000 S 3 1.00 64.0055000 0.202305000 25.2925070 0.624790000 10.5349100 0.227439000 S 1 1.00 3.20671100 1.00000000 S 1 1.00 1.15255500 1.00000000 S 1 1.00 0.176678000 1.00000000 P 4 1.00 259.283620 0.944800000E-02 61.0768700 0.709740000E-01 19.3032370 0.295636000 7.01088200 0.728219000 P 2 1.00 2.67386500 0.644467000 1.03659600 0.417413000 P 1 1.00 0.316819000 1.00000000 P 1 1.00 0.114257000 1.00000000 D 1 1.00 0.325000000 1.00000000 **** P 0 S 6 1.00 77492.4000 0.781000000E-03 11605.8000 0.606800000E-02 2645.96000 0.311600000E-01 754.976000 0.123431000 248.755000 0.378209000 91.1565000 0.563262000 S 3 1.00 91.1565000 0.160255000 36.2257000 0.627647000 15.2113000 0.263849000 S 1 1.00 4.79417000 1.00000000 S 1 1.00 1.80793000 1.00000000 S 1 1.00 0.356816000 1.00000000 S 1 1.00 0.114783000 1.00000000 P 4 1.00 384.843000 0.920600000E-02 90.5521000 0.698740000E-01 29.1339000 0.292470000 10.8862000 0.728103000 P 2 1.00 4.35259000 0.628349000 1.77706000 0.428044000 P 1 1.00 0.697005000 1.00000000 P 1 1.00 0.253532000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.550000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt AlSb (zb structure) a = 6.136 0,1 Al 0.0000 0.0000 0.0000 Sb 1.5340 1.5340 1.5340 -2 0.0000 3.0680 3.0680 -2 3.0680 0.0000 3.0680 -2 3.0680 3.0680 0.0000 AL 0 S 6 1.00 54866.4890 0.839000000E-03 8211.76650 0.652700000E-02 1866.17610 0.336660000E-01 531.129340 0.132902000 175.117970 0.401266000 64.0055000 0.531338000 S 3 1.00 64.0055000 0.202305000 25.2925070 0.624790000 10.5349100 0.227439000 S 1 1.00 3.20671100 1.00000000 S 1 1.00 1.15255500 1.00000000 S 1 1.00 0.750008000 1.00000000 S 1 1.00 0.350000000 1.00000000 S 1 1.00 0.176678000 1.00000000 P 4 1.00 259.283620 0.944800000E-02 61.0768700 0.709740000E-01 19.3032370 0.295636000 7.01088200 0.728219000 P 2 1.00 2.67386500 0.644467000 1.03659600 0.417413000 P 1 1.00 0.750008000 1.00000000 P 1 1.00 0.316819000 1.00000000 P 1 1.00 0.114257000 1.00000000 D 1 1.00 0.325000000 1.00000000 **** SB 0 S 6 1.00 371.584000 0.159100000E-02 26.5392000 -0.416840000E-01 16.6213000 0.273343000 7.73551000 -0.767685000 1.89234000 0.899496000 0.910431000 0.431387000 S 6 1.00 371.584000 0.654000000E-03 26.5392000 -0.109620000E-01 16.6213000 0.938330000E-01 7.73551000 -0.304009000 1.89234000 0.508409000 0.910431000 0.339239000 S 1 1.00 0.750000000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.244231000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 16.0509000 0.921570000E-01 10.2621000 -0.275559000 2.42832000 0.658640000 1.03360000 0.466892000 0.259440000 0.285110000E-01 P 5 1.00 16.0509000 -0.253130000E-01 10.2621000 0.797960000E-01 2.42832000 -0.242094000 1.03360000 -0.148605000 0.259440000 0.548944000 P 1 1.00 0.750000000 1.00000000 P 1 1.00 0.500000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 45.4785000 0.325900000E-02 18.5114000 -0.549700000E-02 3.91600000 0.279953000 1.71482000 0.512751000 0.697319000 0.332872000 D 1 1.00 0.230400000 1.00000000 **** SB 0 SB-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.33086500 281.07158100 2 8.55654200 61.71660400 P-G POTENTIAL 4 2 14.47033700 67.45738000 2 13.81619400 134.93350300 2 8.42492400 14.71634400 2 8.09272800 29.51851200 D-G POTENTIAL 4 2 14.88633100 35.44781500 2 15.14631900 53.14346600 2 5.90826700 9.17922300 2 5.59432200 13.24025300 F-G POTENTIAL 2 2 14.44497800 -15.36680100 2 14.44929500 -20.29613800 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BAs (zb structure) a = 4.777 0,1 B 0.0000 0.0000 0.0000 As 1.1943 1.1943 1.1943 -2 0.0000 2.3885 2.3885 -2 2.3885 0.0000 2.3885 -2 2.3885 2.3885 0.0000 B 0 S 6 1.00 2858.89000 0.215375000E-02 428.140000 0.165823000E-01 97.5282000 0.821870000E-01 27.9693000 0.276618000 8.21577000 0.629316000 1.11278000 0.173770000 SP 3 1.00 13.2415000 0.117443000 0.418100000E-01 3.00166000 0.918002000 0.236575000 0.912856000 -0.265105000E-02 0.816214000 SP 1 1.00 0.315454000 1.00000000 1.00000000 SP 1 1.00 0.120000000 1.00000000 1.00000000 D 1 1.00 0.401000000 1.00000000 **** AS 0 S 6 1.00 2542.81000 0.113700000E-02 381.169000 0.605500000E-02 40.2342000 0.841250000E-01 16.1217000 -0.405285000 3.20189000 0.712926000 1.42096000 0.473376000 S 6 1.00 2542.81000 -0.390000000E-03 381.169000 -0.219000000E-02 40.2342000 -0.268530000E-01 16.1217000 0.136878000 3.20189000 -0.320457000 1.42096000 -0.337391000 S 1 1.00 0.321443000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 99.5349000 0.385700000E-02 24.1195000 -0.851010000E-01 5.84196000 0.404762000 2.56010000 0.531478000 1.09308000 0.184012000 0.318424000 0.576400000E-02 P 6 1.00 99.5349000 -0.772000000E-03 24.1195000 0.199410000E-01 5.84196000 -0.107210000 2.56010000 -0.172259000 1.09308000 0.876100000E-02 0.318424000 0.569744000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 113.509000 0.119800000E-01 36.8872000 0.795440000E-01 13.6893000 0.236755000 5.38964000 0.401534000 2.08046000 0.406686000 0.737568000 0.173162000 D 1 1.00 0.307800000 1.00000000 **** AS 0 AS-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 28.72512200 370.11402500 2 6.76768100 9.34929600 P-G POTENTIAL 4 2 45.33106400 99.14210300 2 44.76741500 198.30788000 2 19.53909000 28.38307300 2 18.97347100 56.87146400 D-G POTENTIAL 6 2 51.05715200 -18.48514500 2 50.15134000 -28.11353000 2 16.10893600 -1.22389500 2 14.67222300 -1.34576500 2 3.85192700 0.10175700 2 3.81350200 0.17033800 F-G POTENTIAL 2 2 11.94058400 -0.77523000 2 17.76116000 -2.15725900 ========================================= #P HSE2PBE/Gen SCF=Tight opt BN (zincblende structure, B3) a=3.603 0,1 B 0.0000 0.0000 0.0000 N 0.9008 0.9008 0.9008 -2 0.0000 1.8015 1.8015 -2 1.8015 0.0000 1.8015 -2 1.8015 1.8015 0.0000 B 0 S 6 1.00 2858.89000 0.215375000E-02 428.140000 0.165823000E-01 97.5282000 0.821870000E-01 27.9693000 0.276618000 8.21577000 0.629316000 1.11278000 0.173770000 SP 3 1.00 13.2415000 0.117443000 0.418100000E-01 3.00166000 0.918002000 0.236575000 0.912856000 -0.265105000E-02 0.816214000 SP 1 1.00 0.315454000 1.00000000 1.00000000 SP 1 1.00 0.120000000 1.00000000 1.00000000 D 1 1.00 0.401000000 1.00000000 **** N 0 S 6 1.00 6293.48000 0.196979000E-02 949.044000 0.149613000E-01 218.776000 0.735006000E-01 63.6916000 0.248937000 18.8282000 0.602460000 2.72023000 0.256202000 SP 3 1.00 30.6331000 0.111906000 0.383119000E-01 7.02614000 0.921666000 0.237403000 2.11205000 -0.256919000E-02 0.817592000 SP 1 1.00 0.684009000 1.00000000 1.00000000 SP 1 1.00 0.200878000 1.00000000 1.00000000 D 1 1.00 0.913000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight opt BP (zincblende structure, B3) a=4.549 0,1 B 0.0000 0.0000 0.0000 P 1.1373 1.1373 1.1373 -2 0.0000 2.2745 2.2745 -2 2.2745 0.0000 2.2745 -2 2.2745 2.2745 0.0000 B 0 S 6 1.00 2858.89000 0.215375000E-02 428.140000 0.165823000E-01 97.5282000 0.821870000E-01 27.9693000 0.276618000 8.21577000 0.629316000 1.11278000 0.173770000 SP 3 1.00 13.2415000 0.117443000 0.418100000E-01 3.00166000 0.918002000 0.236575000 0.912856000 -0.265105000E-02 0.816214000 SP 1 1.00 0.315454000 1.00000000 1.00000000 SP 1 1.00 0.120000000 1.00000000 1.00000000 D 1 1.00 0.401000000 1.00000000 **** P 0 S 6 1.00 77492.4000 0.781000000E-03 11605.8000 0.606800000E-02 2645.96000 0.311600000E-01 754.976000 0.123431000 248.755000 0.378209000 91.1565000 0.563262000 S 3 1.00 91.1565000 0.160255000 36.2257000 0.627647000 15.2113000 0.263849000 S 1 1.00 4.79417000 1.00000000 S 1 1.00 1.80793000 1.00000000 S 1 1.00 0.356816000 1.00000000 S 1 1.00 0.114783000 1.00000000 P 4 1.00 384.843000 0.920600000E-02 90.5521000 0.698740000E-01 29.1339000 0.292470000 10.8862000 0.728103000 P 2 1.00 4.35259000 0.628349000 1.77706000 0.428044000 P 1 1.00 0.697005000 1.00000000 P 1 1.00 0.253532000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.550000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt BSb (zb structure) a = 5.278 0,1 B 0.0000 0.0000 0.0000 Sb 1.3195 1.3195 1.3195 -2 0.0000 2.6390 2.6390 -2 2.6390 0.0000 2.6390 -2 2.6390 2.6390 0.0000 B 0 S 6 1.00 2858.89000 0.215375000E-02 428.140000 0.165823000E-01 97.5282000 0.821870000E-01 27.9693000 0.276618000 8.21577000 0.629316000 1.11278000 0.173770000 SP 3 1.00 13.2415000 0.117443000 0.418100000E-01 3.00166000 0.918002000 0.236575000 0.912856000 -0.265105000E-02 0.816214000 SP 1 1.00 0.315454000 1.00000000 1.00000000 SP 1 1.00 0.120000000 1.00000000 1.00000000 D 1 1.00 0.401000000 1.00000000 **** SB 0 S 6 1.00 371.584000 0.159100000E-02 26.5392000 -0.416840000E-01 16.6213000 0.273343000 7.73551000 -0.767685000 1.89234000 0.899496000 0.910431000 0.431387000 S 6 1.00 371.584000 0.654000000E-03 26.5392000 -0.109620000E-01 16.6213000 0.938330000E-01 7.73551000 -0.304009000 1.89234000 0.508409000 0.910431000 0.339239000 S 1 1.00 0.244231000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 16.0509000 0.921570000E-01 10.2621000 -0.275559000 2.42832000 0.658640000 1.03360000 0.466892000 0.259440000 0.285110000E-01 P 5 1.00 16.0509000 -0.253130000E-01 10.2621000 0.797960000E-01 2.42832000 -0.242094000 1.03360000 -0.148605000 0.259440000 0.548944000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 45.4785000 0.325900000E-02 18.5114000 -0.549700000E-02 3.91600000 0.279953000 1.71482000 0.512751000 0.697319000 0.332872000 D 1 1.00 0.230400000 1.00000000 **** SB 0 SB-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.33086500 281.07158100 2 8.55654200 61.71660400 P-G POTENTIAL 4 2 14.47033700 67.45738000 2 13.81619400 134.93350300 2 8.42492400 14.71634400 2 8.09272800 29.51851200 D-G POTENTIAL 4 2 14.88633100 35.44781500 2 15.14631900 53.14346600 2 5.90826700 9.17922300 2 5.59432200 13.24025300 F-G POTENTIAL 2 2 14.44497800 -15.36680100 2 14.44929500 -20.29613800 ========================================= #P HSE2PBE/Gen SCF=Tight opt C (diamond, A4) a=3.55 0,1 C 0.0000 0.0000 0.0000 C 0.8875 0.8875 0.8875 -2 0.0000 1.7750 1.7750 -2 1.7750 0.0000 1.7750 -2 1.7750 1.7750 0.0000 C 0 S 6 1.00 4563.24000 0.196665000E-02 682.024000 0.152306000E-01 154.973000 0.761269000E-01 44.4553000 0.260801000 13.0290000 0.616462000 1.82773000 0.221006000 SP 3 1.00 20.9642000 0.114660000 0.402487000E-01 4.80331000 0.919999000 0.237594000 1.45933000 -0.303068000E-02 0.815854000 SP 1 1.00 0.483456000 1.00000000 1.00000000 SP 1 1.00 0.165585000 1.00000000 1.00000000 D 1 1.00 0.626000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt CaS (rs structure) a = 5.689 0,1 Ca 0.000 0.000 0.000 S 2.845 2.845 2.845 -2 0.000 2.845 2.845 -2 2.845 0.000 2.845 -2 2.845 2.845 0.000 CA 0 S 3 1.00 12.3075210 0.587400000E-01 4.39315100 -0.401344000 0.937975000 0.592875000 S 1 1.00 0.421688000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 5.97428600 -0.823020000E-01 1.56740600 0.346511000 0.656242000 0.560147000 P 1 1.00 0.258498000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 7.23170000 0.503600000E-01 1.96486900 0.173343000 0.620303000 0.301978000 D 1 1.00 0.250000000 1.00000000 D 1 1.00 0.120000000 1.00000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 0.420403000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 0.807994000 1.00000000 P 1 1.00 0.277460000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** CA 0 CA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 11.23167200 138.78517400 2 4.67196000 16.50424400 P-G POTENTIAL 2 2 11.15690700 83.12366400 2 4.81014100 13.50227200 D-G POTENTIAL 2 2 13.75472800 -16.20196500 2 4.76247000 -1.13239000 F-G POTENTIAL 1 2 12.76584600 -26.72817800 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt CaSe (rs structure) a = 5.916 0,1 Ca 0.000 0.000 0.000 Se 2.958 2.958 2.958 -2 0.000 2.958 2.958 -2 2.958 0.000 2.958 -2 2.958 2.958 0.000 CA 0 S 3 1.00 12.3075210 0.587400000E-01 4.39315100 -0.401344000 0.937975000 0.592875000 S 1 1.00 0.421688000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 5.97428600 -0.823020000E-01 1.56740600 0.346511000 0.656242000 0.560147000 P 1 1.00 0.258498000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 7.23170000 0.503600000E-01 1.96486900 0.173343000 0.620303000 0.301978000 D 1 1.00 0.250000000 1.00000000 D 1 1.00 0.120000000 1.00000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 CA 0 CA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 11.23167200 138.78517400 2 4.67196000 16.50424400 P-G POTENTIAL 2 2 11.15690700 83.12366400 2 4.81014100 13.50227200 D-G POTENTIAL 2 2 13.75472800 -16.20196500 2 4.76247000 -1.13239000 F-G POTENTIAL 1 2 12.76584600 -26.72817800 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt CaTe (rs structure) a = 6.348 0,1 Ca 0.000 0.000 0.000 Te 3.174 3.174 3.174 -2 0.000 3.174 3.174 -2 3.174 0.000 3.174 -2 3.174 3.174 0.000 CA 0 S 3 1.00 12.3075210 0.587400000E-01 4.39315100 -0.401344000 0.937975000 0.592875000 S 1 1.00 0.421688000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 5.97428600 -0.823020000E-01 1.56740600 0.346511000 0.656242000 0.560147000 P 1 1.00 0.258498000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 7.23170000 0.503600000E-01 1.96486900 0.173343000 0.620303000 0.301978000 D 1 1.00 0.250000000 1.00000000 D 1 1.00 0.120000000 1.00000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.975510000E-01 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 CA 0 CA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 11.23167200 138.78517400 2 4.67196000 16.50424400 P-G POTENTIAL 2 2 11.15690700 83.12366400 2 4.81014100 13.50227200 D-G POTENTIAL 2 2 13.75472800 -16.20196500 2 4.76247000 -1.13239000 F-G POTENTIAL 1 2 12.76584600 -26.72817800 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt CdS (zb structure) a = 5.818 0,1 Cd 0.0000 0.0000 0.0000 S 1.4545 1.4545 1.4545 -2 0.0000 2.9090 2.9090 -2 2.9090 0.0000 2.9090 -2 2.9090 2.9090 0.0000 CD 0 S 3 1.00 9.72701100 -1.78642590 7.83752300 2.57789480 5.08919400 0.160117100 S 1 1.00 1.55332600 1.00000000 S 1 1.00 0.714079000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 4.74271600 -6.23119940 3.93665500 6.57419200 P 2 1.00 1.38039100 0.749726500 0.668485000 0.281108200 P 1 1.00 0.363423000 1.00000000 P 1 1.00 0.180000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 4 1.00 8.46934100 -0.163606000E-01 3.02423100 0.286472800 1.31636700 0.486851800 0.556393000 0.379411100 D 1 1.00 0.223856000 1.00000000 D 1 1.00 0.120000000 1.00000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 0.420403000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 0.807994000 1.00000000 P 1 1.00 0.277460000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** CD 0 CD-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 13.83586900 270.00948300 2 6.85727000 38.76730800 P-G POTENTIAL 2 2 12.40497100 193.82962900 2 6.56779900 31.89652500 D-G POTENTIAL 2 2 10.89692500 79.19364700 2 4.64116500 13.23082700 F-G POTENTIAL 2 2 15.18479600 -35.47662600 2 7.59239800 -5.61767700 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt CdSe (zb structure) a = 6.052 0,1 Cd 0.0000 0.0000 0.0000 Se 1.5130 1.5130 1.5130 -2 0.0000 3.0260 3.0260 -2 3.0260 0.0000 3.0260 -2 3.0260 3.0260 0.0000 CD 0 S 3 1.00 9.72701100 -1.78642590 7.83752300 2.57789480 5.08919400 0.160117100 S 1 1.00 1.55332600 1.00000000 S 1 1.00 0.714079000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 4.74271600 -6.23119940 3.93665500 6.57419200 P 2 1.00 1.38039100 0.749726500 0.668485000 0.281108200 P 1 1.00 0.363423000 1.00000000 P 1 1.00 0.180000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 4 1.00 8.46934100 -0.163606000E-01 3.02423100 0.286472800 1.31636700 0.486851800 0.556393000 0.379411100 D 1 1.00 0.223856000 1.00000000 D 1 1.00 0.120000000 1.00000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 CD 0 CD-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 13.83586900 270.00948300 2 6.85727000 38.76730800 P-G POTENTIAL 2 2 12.40497100 193.82962900 2 6.56779900 31.89652500 D-G POTENTIAL 2 2 10.89692500 79.19364700 2 4.64116500 13.23082700 F-G POTENTIAL 2 2 15.18479600 -35.47662600 2 7.59239800 -5.61767700 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt CdTe (zb structure) a = 6.480 0,1 Cd 0.0000 0.0000 0.0000 Te 1.6200 1.6200 1.6200 -2 0.0000 3.2400 3.2400 -2 3.2400 0.0000 3.2400 -2 3.2400 3.2400 0.0000 CD 0 S 3 1.00 9.72701100 -1.78642590 7.83752300 2.57789480 5.08919400 0.160117100 S 1 1.00 1.55332600 1.00000000 S 1 1.00 0.714079000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 4.74271600 -6.23119940 3.93665500 6.57419200 P 2 1.00 1.38039100 0.749726500 0.668485000 0.281108200 P 1 1.00 0.363423000 1.00000000 P 1 1.00 0.180000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 4 1.00 8.46934100 -0.163606000E-01 3.02423100 0.286472800 1.31636700 0.486851800 0.556393000 0.379411100 D 1 1.00 0.223856000 1.00000000 D 1 1.00 0.120000000 1.00000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.975510000E-01 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 CD 0 CD-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 13.83586900 270.00948300 2 6.85727000 38.76730800 P-G POTENTIAL 2 2 12.40497100 193.82962900 2 6.56779900 31.89652500 D-G POTENTIAL 2 2 10.89692500 79.19364700 2 4.64116500 13.23082700 F-G POTENTIAL 2 2 15.18479600 -35.47662600 2 7.59239800 -5.61767700 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=Read opt GaAs (zincblende structure, B3) a=5.726 0,1 Ga 0.0000 0.0000 0.0000 As 1.4315 1.4315 1.4315 -2 0.0000 2.8630 2.8630 -2 2.8630 0.0000 2.8630 -2 2.8630 2.8630 0.0000 GA 0 S 6 1.00 2848.20000 0.362000000E-03 420.664000 0.211700000E-02 29.8118000 0.118964000 14.2207000 -0.461723000 2.67643000 0.751559000 1.13353000 0.447202000 S 6 1.00 2848.20000 -0.970000000E-04 420.664000 -0.614000000E-03 29.8118000 -0.310690000E-01 14.2207000 0.126784000 2.67643000 -0.264288000 1.13353000 -0.275471000 S 1 1.00 0.207220000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 109.624000 0.210100000E-02 21.0855000 -0.801960000E-01 4.92260000 0.396415000 2.15591000 0.519076000 0.901913000 0.207520000 0.202004000 0.782500000E-02 P 6 1.00 109.624000 -0.288000000E-03 21.0855000 0.135550000E-01 4.92260000 -0.736290000E-01 2.15591000 -0.120860000 0.901913000 -0.196000000E-02 0.202004000 0.493206000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 85.7978000 0.146680000E-01 27.6822000 0.856210000E-01 10.1760000 0.248336000 3.92208000 0.401414000 1.45858000 0.398604000 0.488760000 0.186898000 D 1 1.00 0.177200000 1.00000000 **** AS 0 S 6 1.00 2542.81000 0.113700000E-02 381.169000 0.605500000E-02 40.2342000 0.841250000E-01 16.1217000 -0.405285000 3.20189000 0.712926000 1.42096000 0.473376000 S 6 1.00 2542.81000 -0.390000000E-03 381.169000 -0.219000000E-02 40.2342000 -0.268530000E-01 16.1217000 0.136878000 3.20189000 -0.320457000 1.42096000 -0.337391000 S 1 1.00 0.321443000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 99.5349000 0.385700000E-02 24.1195000 -0.851010000E-01 5.84196000 0.404762000 2.56010000 0.531478000 1.09308000 0.184012000 0.318424000 0.576400000E-02 P 6 1.00 99.5349000 -0.772000000E-03 24.1195000 0.199410000E-01 5.84196000 -0.107210000 2.56010000 -0.172259000 1.09308000 0.876100000E-02 0.318424000 0.569744000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 113.509000 0.119800000E-01 36.8872000 0.795440000E-01 13.6893000 0.236755000 5.38964000 0.401534000 2.08046000 0.406686000 0.737568000 0.173162000 D 1 1.00 0.307800000 1.00000000 **** GA 0 GA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 25.88036100 370.27304000 2 7.90129500 9.19061500 P-G POTENTIAL 4 2 45.14919000 99.14400100 2 44.97998100 198.29551200 2 17.22425100 28.44565300 2 16.74732900 56.94970500 D-G POTENTIAL 6 2 51.96881200 -18.16879700 2 51.62911700 -27.38027300 2 15.24173800 -1.58702200 2 15.32019300 -2.51629200 2 4.91858900 0.08316600 2 4.75510300 0.20219800 F-G POTENTIAL 2 2 10.76226300 -0.61699000 2 19.85293900 -3.13858400 AS 0 AS-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 28.72512200 370.11402500 2 6.76768100 9.34929600 P-G POTENTIAL 4 2 45.33106400 99.14210300 2 44.76741500 198.30788000 2 19.53909000 28.38307300 2 18.97347100 56.87146400 D-G POTENTIAL 6 2 51.05715200 -18.48514500 2 50.15134000 -28.11353000 2 16.10893600 -1.22389500 2 14.67222300 -1.34576500 2 3.85192700 0.10175700 2 3.81350200 0.17033800 F-G POTENTIAL 2 2 11.94058400 -0.77523000 2 17.76116000 -2.15725900 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=Read opt GaN (zincblende structure, B3) a=4.498 0,1 Ga 0.0000 0.0000 0.0000 N 1.1245 1.1245 1.1245 -2 0.0000 2.2490 2.2490 -2 2.2490 0.0000 2.2490 -2 2.2490 2.2490 0.0000 GA 0 S 6 1.00 2848.20000 0.362000000E-03 420.664000 0.211700000E-02 29.8118000 0.118964000 14.2207000 -0.461723000 2.67643000 0.751559000 1.13353000 0.447202000 S 6 1.00 2848.20000 -0.970000000E-04 420.664000 -0.614000000E-03 29.8118000 -0.310690000E-01 14.2207000 0.126784000 2.67643000 -0.264288000 1.13353000 -0.275471000 S 1 1.00 0.207220000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 109.624000 0.210100000E-02 21.0855000 -0.801960000E-01 4.92260000 0.396415000 2.15591000 0.519076000 0.901913000 0.207520000 0.202004000 0.782500000E-02 P 6 1.00 109.624000 -0.288000000E-03 21.0855000 0.135550000E-01 4.92260000 -0.736290000E-01 2.15591000 -0.120860000 0.901913000 -0.196000000E-02 0.202004000 0.493206000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 85.7978000 0.146680000E-01 27.6822000 0.856210000E-01 10.1760000 0.248336000 3.92208000 0.401414000 1.45858000 0.398604000 0.488760000 0.186898000 D 1 1.00 0.177200000 1.00000000 **** N 0 S 6 1.00 6293.48000 0.196979000E-02 949.044000 0.149613000E-01 218.776000 0.735006000E-01 63.6916000 0.248937000 18.8282000 0.602460000 2.72023000 0.256202000 SP 3 1.00 30.6331000 0.111906000 0.383119000E-01 7.02614000 0.921666000 0.237403000 2.11205000 -0.256919000E-02 0.817592000 SP 1 1.00 0.684009000 1.00000000 1.00000000 SP 1 1.00 0.200878000 1.00000000 1.00000000 D 1 1.00 0.913000000 1.00000000 **** GA 0 GA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 25.88036100 370.27304000 2 7.90129500 9.19061500 P-G POTENTIAL 4 2 45.14919000 99.14400100 2 44.97998100 198.29551200 2 17.22425100 28.44565300 2 16.74732900 56.94970500 D-G POTENTIAL 6 2 51.96881200 -18.16879700 2 51.62911700 -27.38027300 2 15.24173800 -1.58702200 2 15.32019300 -2.51629200 2 4.91858900 0.08316600 2 4.75510300 0.20219800 F-G POTENTIAL 2 2 10.76226300 -0.61699000 2 19.85293900 -3.13858400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt GaN (wu structure) a = 3.160 c = 5.125 u = 0.375 0,1 Ga 1.5800 0.9122 0.0000 Ga 1.5800 -0.9122 2.5625 N 1.5800 0.9122 1.9219 N 1.5800 -0.9122 4.4844 -2 1.5800 -2.7366 0.0000 -2 1.5800 2.7366 0.0000 -2 0.0000 0.0000 5.1250 GA 0 S 6 1.00 2848.20000 0.362000000E-03 420.664000 0.211700000E-02 29.8118000 0.118964000 14.2207000 -0.461723000 2.67643000 0.751559000 1.13353000 0.447202000 S 6 1.00 2848.20000 -0.970000000E-04 420.664000 -0.614000000E-03 29.8118000 -0.310690000E-01 14.2207000 0.126784000 2.67643000 -0.264288000 1.13353000 -0.275471000 S 1 1.00 0.207220000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 109.624000 0.210100000E-02 21.0855000 -0.801960000E-01 4.92260000 0.396415000 2.15591000 0.519076000 0.901913000 0.207520000 0.202004000 0.782500000E-02 P 6 1.00 109.624000 -0.288000000E-03 21.0855000 0.135550000E-01 4.92260000 -0.736290000E-01 2.15591000 -0.120860000 0.901913000 -0.196000000E-02 0.202004000 0.493206000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 85.7978000 0.146680000E-01 27.6822000 0.856210000E-01 10.1760000 0.248336000 3.92208000 0.401414000 1.45858000 0.398604000 0.488760000 0.186898000 D 1 1.00 0.177200000 1.00000000 **** N 0 S 6 1.00 6293.48000 0.196979000E-02 949.044000 0.149613000E-01 218.776000 0.735006000E-01 63.6916000 0.248937000 18.8282000 0.602460000 2.72023000 0.256202000 SP 3 1.00 30.6331000 0.111906000 0.383119000E-01 7.02614000 0.921666000 0.237403000 2.11205000 -0.256919000E-02 0.817592000 SP 1 1.00 0.684009000 1.00000000 1.00000000 SP 1 1.00 0.200878000 1.00000000 1.00000000 D 1 1.00 0.913000000 1.00000000 **** GA 0 GA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 25.88036100 370.27304000 2 7.90129500 9.19061500 P-G POTENTIAL 4 2 45.14919000 99.14400100 2 44.97998100 198.29551200 2 17.22425100 28.44565300 2 16.74732900 56.94970500 D-G POTENTIAL 6 2 51.96881200 -18.16879700 2 51.62911700 -27.38027300 2 15.24173800 -1.58702200 2 15.32019300 -2.51629200 2 4.91858900 0.08316600 2 4.75510300 0.20219800 F-G POTENTIAL 2 2 10.76226300 -0.61699000 2 19.85293900 -3.13858400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=Read opt GaP (zincblende structure, B3) a=5.455 0,1 Ga 0.0000 0.0000 0.0000 P 1.3638 1.3638 1.3638 -2 0.0000 2.7275 2.7275 -2 2.7275 0.0000 2.7275 -2 2.7275 2.7275 0.0000 GA 0 S 6 1.00 2848.20000 0.362000000E-03 420.664000 0.211700000E-02 29.8118000 0.118964000 14.2207000 -0.461723000 2.67643000 0.751559000 1.13353000 0.447202000 S 6 1.00 2848.20000 -0.970000000E-04 420.664000 -0.614000000E-03 29.8118000 -0.310690000E-01 14.2207000 0.126784000 2.67643000 -0.264288000 1.13353000 -0.275471000 S 1 1.00 0.207220000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 109.624000 0.210100000E-02 21.0855000 -0.801960000E-01 4.92260000 0.396415000 2.15591000 0.519076000 0.901913000 0.207520000 0.202004000 0.782500000E-02 P 6 1.00 109.624000 -0.288000000E-03 21.0855000 0.135550000E-01 4.92260000 -0.736290000E-01 2.15591000 -0.120860000 0.901913000 -0.196000000E-02 0.202004000 0.493206000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 85.7978000 0.146680000E-01 27.6822000 0.856210000E-01 10.1760000 0.248336000 3.92208000 0.401414000 1.45858000 0.398604000 0.488760000 0.186898000 D 1 1.00 0.177200000 1.00000000 **** P 0 S 6 1.00 77492.4000 0.781000000E-03 11605.8000 0.606800000E-02 2645.96000 0.311600000E-01 754.976000 0.123431000 248.755000 0.378209000 91.1565000 0.563262000 S 3 1.00 91.1565000 0.160255000 36.2257000 0.627647000 15.2113000 0.263849000 S 1 1.00 4.79417000 1.00000000 S 1 1.00 1.80793000 1.00000000 S 1 1.00 0.356816000 1.00000000 S 1 1.00 0.114783000 1.00000000 P 4 1.00 384.843000 0.920600000E-02 90.5521000 0.698740000E-01 29.1339000 0.292470000 10.8862000 0.728103000 P 2 1.00 4.35259000 0.628349000 1.77706000 0.428044000 P 1 1.00 0.697005000 1.00000000 P 1 1.00 0.253532000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.550000000 1.00000000 **** GA 0 GA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 25.88036100 370.27304000 2 7.90129500 9.19061500 P-G POTENTIAL 4 2 45.14919000 99.14400100 2 44.97998100 198.29551200 2 17.22425100 28.44565300 2 16.74732900 56.94970500 D-G POTENTIAL 6 2 51.96881200 -18.16879700 2 51.62911700 -27.38027300 2 15.24173800 -1.58702200 2 15.32019300 -2.51629200 2 4.91858900 0.08316600 2 4.75510300 0.20219800 F-G POTENTIAL 2 2 10.76226300 -0.61699000 2 19.85293900 -3.13858400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=Read opt GaSb (zb structure) a = 6.096 0,1 Ga 0.0000 0.0000 0.0000 Sb 1.5240 1.5240 1.5240 -2 0.0000 3.0480 3.0480 -2 3.0480 0.0000 3.0480 -2 3.0480 3.0480 0.0000 GA 0 S 6 1.00 2848.20000 0.362000000E-03 420.664000 0.211700000E-02 29.8118000 0.118964000 14.2207000 -0.461723000 2.67643000 0.751559000 1.13353000 0.447202000 S 6 1.00 2848.20000 -0.970000000E-04 420.664000 -0.614000000E-03 29.8118000 -0.310690000E-01 14.2207000 0.126784000 2.67643000 -0.264288000 1.13353000 -0.275471000 S 1 1.00 0.207220000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 109.624000 0.210100000E-02 21.0855000 -0.801960000E-01 4.92260000 0.396415000 2.15591000 0.519076000 0.901913000 0.207520000 0.202004000 0.782500000E-02 P 6 1.00 109.624000 -0.288000000E-03 21.0855000 0.135550000E-01 4.92260000 -0.736290000E-01 2.15591000 -0.120860000 0.901913000 -0.196000000E-02 0.202004000 0.493206000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 85.7978000 0.146680000E-01 27.6822000 0.856210000E-01 10.1760000 0.248336000 3.92208000 0.401414000 1.45858000 0.398604000 0.488760000 0.186898000 D 1 1.00 0.177200000 1.00000000 **** SB 0 S 6 1.00 371.584000 0.159100000E-02 26.5392000 -0.416840000E-01 16.6213000 0.273343000 7.73551000 -0.767685000 1.89234000 0.899496000 0.910431000 0.431387000 S 6 1.00 371.584000 0.654000000E-03 26.5392000 -0.109620000E-01 16.6213000 0.938330000E-01 7.73551000 -0.304009000 1.89234000 0.508409000 0.910431000 0.339239000 S 1 1.00 0.244231000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 16.0509000 0.921570000E-01 10.2621000 -0.275559000 2.42832000 0.658640000 1.03360000 0.466892000 0.259440000 0.285110000E-01 P 5 1.00 16.0509000 -0.253130000E-01 10.2621000 0.797960000E-01 2.42832000 -0.242094000 1.03360000 -0.148605000 0.259440000 0.548944000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 45.4785000 0.325900000E-02 18.5114000 -0.549700000E-02 3.91600000 0.279953000 1.71482000 0.512751000 0.697319000 0.332872000 D 1 1.00 0.230400000 1.00000000 **** SB 0 SB-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.33086500 281.07158100 2 8.55654200 61.71660400 P-G POTENTIAL 4 2 14.47033700 67.45738000 2 13.81619400 134.93350300 2 8.42492400 14.71634400 2 8.09272800 29.51851200 D-G POTENTIAL 4 2 14.88633100 35.44781500 2 15.14631900 53.14346600 2 5.90826700 9.17922300 2 5.59432200 13.24025300 F-G POTENTIAL 2 2 14.44497800 -15.36680100 2 14.44929500 -20.29613800 GA 0 GA-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 25.88036100 370.27304000 2 7.90129500 9.19061500 P-G POTENTIAL 4 2 45.14919000 99.14400100 2 44.97998100 198.29551200 2 17.22425100 28.44565300 2 16.74732900 56.94970500 D-G POTENTIAL 6 2 51.96881200 -18.16879700 2 51.62911700 -27.38027300 2 15.24173800 -1.58702200 2 15.32019300 -2.51629200 2 4.91858900 0.08316600 2 4.75510300 0.20219800 F-G POTENTIAL 2 2 10.76226300 -0.61699000 2 19.85293900 -3.13858400 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=Read opt Ge (diamond structure, A4) a=5.65 0,1 Ge 0.0000 0.0000 0.0000 Ge 1.4125 1.4125 1.4125 -2 0.0000 2.8250 2.8250 -2 2.8250 0.0000 2.8250 -2 2.8250 2.8250 0.0000 GE 0 S 6 1.00 2611.74000 0.656000000E-03 390.030000 0.359500000E-02 34.2279000 0.100126000 15.1072000 -0.434959000 2.92774000 0.735500000 1.27159000 0.458592000 S 6 1.00 2611.74000 -0.201000000E-03 390.030000 -0.117600000E-02 34.2279000 -0.291870000E-01 15.1072000 0.134027000 2.92774000 -0.295806000 1.27159000 -0.308730000 S 1 1.00 0.262497000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 108.379000 0.267800000E-02 22.6697000 -0.807630000E-01 5.36897000 0.398676000 2.36025000 0.523026000 1.00458000 0.198456000 0.260840000 0.740400000E-02 P 6 1.00 108.379000 -0.461000000E-03 22.6697000 0.166580000E-01 5.36897000 -0.917910000E-01 2.36025000 -0.148559000 1.00458000 0.308000000E-03 0.260840000 0.538550000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 98.8248000 0.130960000E-01 32.0078000 0.811490000E-01 11.8456000 0.243246000 4.62772000 0.401474000 1.75844000 0.402437000 0.609192000 0.178540000 D 1 1.00 0.242500000 1.00000000 **** GE 0 GE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 27.24222500 370.23609000 2 7.46794800 9.21462900 P-G POTENTIAL 4 2 45.56799100 99.13503400 2 45.51750500 198.27145400 2 18.24576900 28.38812100 2 17.65107800 56.80347100 D-G POTENTIAL 6 2 52.76059800 -17.96708500 2 53.13666300 -26.81553900 2 14.56407900 -1.38389300 2 12.63185700 -2.07266300 2 3.92304200 0.08033400 2 3.73877400 0.23852900 F-G POTENTIAL 2 2 11.40737800 -0.70568000 2 18.42905400 -2.47595100 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt InAs (zb structure) a = 6.058 0,1 In 0.0000 0.0000 0.0000 As 1.5145 1.5145 1.5145 -2 0.0000 3.0290 3.0290 -2 3.0290 0.0000 3.0290 -2 3.0290 3.0290 0.0000 IN 0 S 6 1.00 265.131000 0.770000000E-03 25.5694000 -0.527910000E-01 16.0041000 0.259343000 6.81885000 -0.739289000 1.66676000 0.885773000 0.769232000 0.442592000 S 6 1.00 265.131000 -0.230000000E-03 25.5694000 0.140880000E-01 16.0041000 -0.786150000E-01 6.81885000 0.252864000 1.66676000 -0.415545000 0.769232000 -0.296647000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 14.4691000 0.901770000E-01 9.28083000 -0.267642000 2.08201000 0.664483000 0.844314000 0.461690000 0.186900000 0.270590000E-01 P 5 1.00 14.4691000 -0.190230000E-01 9.28083000 0.591570000E-01 2.08201000 -0.180749000 0.844314000 -0.114582000 0.186900000 0.440739000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 30.7879000 0.576600000E-02 19.2555000 -0.107080000E-01 3.19662000 0.293860000 1.33210000 0.510869000 0.504619000 0.341519000 D 1 1.00 0.149800000 1.00000000 **** AS 0 S 6 1.00 2542.81000 0.113700000E-02 381.169000 0.605500000E-02 40.2342000 0.841250000E-01 16.1217000 -0.405285000 3.20189000 0.712926000 1.42096000 0.473376000 S 6 1.00 2542.81000 -0.390000000E-03 381.169000 -0.219000000E-02 40.2342000 -0.268530000E-01 16.1217000 0.136878000 3.20189000 -0.320457000 1.42096000 -0.337391000 S 1 1.00 0.321443000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 6 1.00 99.5349000 0.385700000E-02 24.1195000 -0.851010000E-01 5.84196000 0.404762000 2.56010000 0.531478000 1.09308000 0.184012000 0.318424000 0.576400000E-02 P 6 1.00 99.5349000 -0.772000000E-03 24.1195000 0.199410000E-01 5.84196000 -0.107210000 2.56010000 -0.172259000 1.09308000 0.876100000E-02 0.318424000 0.569744000 P 1 1.00 0.120000000 1.00000000 D 6 1.00 113.509000 0.119800000E-01 36.8872000 0.795440000E-01 13.6893000 0.236755000 5.38964000 0.401534000 2.08046000 0.406686000 0.737568000 0.173162000 D 1 1.00 0.307800000 1.00000000 **** AS 0 AS-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 28.72512200 370.11402500 2 6.76768100 9.34929600 P-G POTENTIAL 4 2 45.33106400 99.14210300 2 44.76741500 198.30788000 2 19.53909000 28.38307300 2 18.97347100 56.87146400 D-G POTENTIAL 6 2 51.05715200 -18.48514500 2 50.15134000 -28.11353000 2 16.10893600 -1.22389500 2 14.67222300 -1.34576500 2 3.85192700 0.10175700 2 3.81350200 0.17033800 F-G POTENTIAL 2 2 11.94058400 -0.77523000 2 17.76116000 -2.15725900 IN 0 IN-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 15.39282200 281.12235000 2 8.05586400 61.90147000 P-G POTENTIAL 4 2 13.92867200 67.46215400 2 13.34723400 134.94925000 2 7.61413200 14.74614000 2 7.31836500 29.63926200 D-G POTENTIAL 4 2 14.03471500 35.49325400 2 14.51161600 53.17877300 2 5.55055000 9.17728100 2 5.05941500 12.39241000 F-G POTENTIAL 2 2 12.53905600 -13.72807800 2 12.55256100 -18.20686600 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt InN (wu structure) a = 3.537 c = 5.704 u = 0.375 0,1 In 1.7685 1.0210 0.0000 In 1.7685 -1.0210 2.8520 N 1.7685 1.0210 2.1390 N 1.7685 -1.0210 4.9910 -2 1.7685 -3.0631 0.0000 -2 1.7685 3.0631 0.0000 -2 0.0000 0.0000 5.7040 IN 0 S 6 1.00 265.131000 0.770000000E-03 25.5694000 -0.527910000E-01 16.0041000 0.259343000 6.81885000 -0.739289000 1.66676000 0.885773000 0.769232000 0.442592000 S 6 1.00 265.131000 -0.230000000E-03 25.5694000 0.140880000E-01 16.0041000 -0.786150000E-01 6.81885000 0.252864000 1.66676000 -0.415545000 0.769232000 -0.296647000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 14.4691000 0.901770000E-01 9.28083000 -0.267642000 2.08201000 0.664483000 0.844314000 0.461690000 0.186900000 0.270590000E-01 P 5 1.00 14.4691000 -0.190230000E-01 9.28083000 0.591570000E-01 2.08201000 -0.180749000 0.844314000 -0.114582000 0.186900000 0.440739000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 30.7879000 0.576600000E-02 19.2555000 -0.107080000E-01 3.19662000 0.293860000 1.33210000 0.510869000 0.504619000 0.341519000 D 1 1.00 0.149800000 1.00000000 **** N 0 S 6 1.00 6293.48000 0.196979000E-02 949.044000 0.149613000E-01 218.776000 0.735006000E-01 63.6916000 0.248937000 18.8282000 0.602460000 2.72023000 0.256202000 SP 3 1.00 30.6331000 0.111906000 0.383119000E-01 7.02614000 0.921666000 0.237403000 2.11205000 -0.256919000E-02 0.817592000 SP 1 1.00 0.684009000 1.00000000 1.00000000 SP 1 1.00 0.200878000 1.00000000 1.00000000 D 1 1.00 0.913000000 1.00000000 **** IN 0 IN-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 15.39282200 281.12235000 2 8.05586400 61.90147000 P-G POTENTIAL 4 2 13.92867200 67.46215400 2 13.34723400 134.94925000 2 7.61413200 14.74614000 2 7.31836500 29.63926200 D-G POTENTIAL 4 2 14.03471500 35.49325400 2 14.51161600 53.17877300 2 5.55055000 9.17728100 2 5.05941500 12.39241000 F-G POTENTIAL 2 2 12.53905600 -13.72807800 2 12.55256100 -18.20686600 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt InP (zb structure) a = 5.869 0,1 In 0.0000 0.0000 0.0000 P 1.4672 1.4672 1.4672 -2 0.0000 2.9345 2.9345 -2 2.9345 0.0000 2.9345 -2 2.9345 2.9345 0.0000 IN 0 S 6 1.00 265.131000 0.770000000E-03 25.5694000 -0.527910000E-01 16.0041000 0.259343000 6.81885000 -0.739289000 1.66676000 0.885773000 0.769232000 0.442592000 S 6 1.00 265.131000 -0.230000000E-03 25.5694000 0.140880000E-01 16.0041000 -0.786150000E-01 6.81885000 0.252864000 1.66676000 -0.415545000 0.769232000 -0.296647000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 14.4691000 0.901770000E-01 9.28083000 -0.267642000 2.08201000 0.664483000 0.844314000 0.461690000 0.186900000 0.270590000E-01 P 5 1.00 14.4691000 -0.190230000E-01 9.28083000 0.591570000E-01 2.08201000 -0.180749000 0.844314000 -0.114582000 0.186900000 0.440739000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 30.7879000 0.576600000E-02 19.2555000 -0.107080000E-01 3.19662000 0.293860000 1.33210000 0.510869000 0.504619000 0.341519000 D 1 1.00 0.149800000 1.00000000 **** P 0 S 6 1.00 77492.4000 0.781000000E-03 11605.8000 0.606800000E-02 2645.96000 0.311600000E-01 754.976000 0.123431000 248.755000 0.378209000 91.1565000 0.563262000 S 3 1.00 91.1565000 0.160255000 36.2257000 0.627647000 15.2113000 0.263849000 S 1 1.00 4.79417000 1.00000000 S 1 1.00 1.80793000 1.00000000 S 1 1.00 0.356816000 1.00000000 S 1 1.00 0.114783000 1.00000000 P 4 1.00 384.843000 0.920600000E-02 90.5521000 0.698740000E-01 29.1339000 0.292470000 10.8862000 0.728103000 P 2 1.00 4.35259000 0.628349000 1.77706000 0.428044000 P 1 1.00 0.697005000 1.00000000 P 1 1.00 0.253532000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.550000000 1.00000000 **** IN 0 IN-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 15.39282200 281.12235000 2 8.05586400 61.90147000 P-G POTENTIAL 4 2 13.92867200 67.46215400 2 13.34723400 134.94925000 2 7.61413200 14.74614000 2 7.31836500 29.63926200 D-G POTENTIAL 4 2 14.03471500 35.49325400 2 14.51161600 53.17877300 2 5.55055000 9.17728100 2 5.05941500 12.39241000 F-G POTENTIAL 2 2 12.53905600 -13.72807800 2 12.55256100 -18.20686600 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt InSb (zb structure) a = 6.479 0,1 In 0.0000 0.0000 0.0000 Sb 1.6198 1.6198 1.6198 -2 0.0000 3.2395 3.2395 -2 3.2395 0.0000 3.2395 -2 3.2395 3.2395 0.0000 IN 0 S 6 1.00 265.131000 0.770000000E-03 25.5694000 -0.527910000E-01 16.0041000 0.259343000 6.81885000 -0.739289000 1.66676000 0.885773000 0.769232000 0.442592000 S 6 1.00 265.131000 -0.230000000E-03 25.5694000 0.140880000E-01 16.0041000 -0.786150000E-01 6.81885000 0.252864000 1.66676000 -0.415545000 0.769232000 -0.296647000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 14.4691000 0.901770000E-01 9.28083000 -0.267642000 2.08201000 0.664483000 0.844314000 0.461690000 0.186900000 0.270590000E-01 P 5 1.00 14.4691000 -0.190230000E-01 9.28083000 0.591570000E-01 2.08201000 -0.180749000 0.844314000 -0.114582000 0.186900000 0.440739000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 30.7879000 0.576600000E-02 19.2555000 -0.107080000E-01 3.19662000 0.293860000 1.33210000 0.510869000 0.504619000 0.341519000 D 1 1.00 0.149800000 1.00000000 **** SB 0 S 6 1.00 371.584000 0.159100000E-02 26.5392000 -0.416840000E-01 16.6213000 0.273343000 7.73551000 -0.767685000 1.89234000 0.899496000 0.910431000 0.431387000 S 6 1.00 371.584000 0.654000000E-03 26.5392000 -0.109620000E-01 16.6213000 0.938330000E-01 7.73551000 -0.304009000 1.89234000 0.508409000 0.910431000 0.339239000 S 1 1.00 0.244231000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 5 1.00 16.0509000 0.921570000E-01 10.2621000 -0.275559000 2.42832000 0.658640000 1.03360000 0.466892000 0.259440000 0.285110000E-01 P 5 1.00 16.0509000 -0.253130000E-01 10.2621000 0.797960000E-01 2.42832000 -0.242094000 1.03360000 -0.148605000 0.259440000 0.548944000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 45.4785000 0.325900000E-02 18.5114000 -0.549700000E-02 3.91600000 0.279953000 1.71482000 0.512751000 0.697319000 0.332872000 D 1 1.00 0.230400000 1.00000000 **** SB 0 SB-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.33086500 281.07158100 2 8.55654200 61.71660400 P-G POTENTIAL 4 2 14.47033700 67.45738000 2 13.81619400 134.93350300 2 8.42492400 14.71634400 2 8.09272800 29.51851200 D-G POTENTIAL 4 2 14.88633100 35.44781500 2 15.14631900 53.14346600 2 5.90826700 9.17922300 2 5.59432200 13.24025300 F-G POTENTIAL 2 2 14.44497800 -15.36680100 2 14.44929500 -20.29613800 IN 0 IN-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 15.39282200 281.12235000 2 8.05586400 61.90147000 P-G POTENTIAL 4 2 13.92867200 67.46215400 2 13.34723400 134.94925000 2 7.61413200 14.74614000 2 7.31836500 29.63926200 D-G POTENTIAL 4 2 14.03471500 35.49325400 2 14.51161600 53.17877300 2 5.55055000 9.17728100 2 5.05941500 12.39241000 F-G POTENTIAL 2 2 12.53905600 -13.72807800 2 12.55256100 -18.20686600 ========================================= #P HSE2PBE/Gen SCF=Tight opt MgO (periclase, rock salt structure, B1) a=4.200 0,1 Mg 0.000 0.000 0.000 O 2.100 2.100 2.100 -2 0.000 2.100 2.100 -2 2.100 0.000 2.100 -2 2.100 2.100 0.000 MG 0 S 6 1.00 43866.5000 0.918000000E-03 6605.37000 0.704700000E-02 1513.26000 0.359410000E-01 432.317000 0.141461000 142.149000 0.426764000 51.3983000 0.497975000 S 3 1.00 51.3983000 0.251355000 19.9196000 0.618671000 8.02474000 0.188417000 S 1 1.00 2.50817000 1.00000000 S 1 1.00 0.871531000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.140000000 1.00000000 P 4 1.00 193.854000 0.101880000E-01 45.4420000 0.753600000E-01 14.1864000 0.307419000 5.05751000 0.717575000 P 2 1.00 1.88861000 0.667339000 0.722652000 0.394649000 P 1 1.00 0.236417000 1.00000000 P 1 1.00 0.140000000 1.00000000 D 1 1.00 0.175000000 1.00000000 **** O 0 S 6 1.00 8588.50000 0.189515000E-02 1297.23000 0.143859000E-01 299.296000 0.707320000E-01 87.3771000 0.240001000 25.6789000 0.594797000 3.74004000 0.280802000 SP 3 1.00 42.1175000 0.113889000 0.365114000E-01 9.62837000 0.920811000 0.237153000 2.85332000 -0.327447000E-02 0.819702000 SP 1 1.00 0.905661000 1.00000000 1.00000000 SP 1 1.00 0.255611000 1.00000000 1.00000000 D 1 1.00 1.29200000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight opt MgS (zb structure) a = 5.622 0,1 Mg 0.0000 0.0000 0.0000 S 1.4055 1.4055 1.4055 -2 0.0000 2.8110 2.8110 -2 2.8110 0.0000 2.8110 -2 2.8110 2.8110 0.0000 MG 0 S 6 1.00 43866.5000 0.918000000E-03 6605.37000 0.704700000E-02 1513.26000 0.359410000E-01 432.317000 0.141461000 142.149000 0.426764000 51.3983000 0.497975000 S 3 1.00 51.3983000 0.251355000 19.9196000 0.618671000 8.02474000 0.188417000 S 1 1.00 2.50817000 1.00000000 S 1 1.00 0.871531000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 4 1.00 193.854000 0.101880000E-01 45.4420000 0.753600000E-01 14.1864000 0.307419000 5.05751000 0.717575000 P 2 1.00 1.88861000 0.667339000 0.722652000 0.394649000 P 1 1.00 0.400000000 1.00000000 P 1 1.00 0.236417000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.175000000 1.00000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 1.200000000 1.00000000 S 1 1.00 0.750000000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 1.200000000 1.00000000 P 1 1.00 0.750000000 1.00000000 P 1 1.00 0.500000000 1.00000000 P 1 1.00 0.250000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt MgSe (rs structure) a = 5.400 0,1 Mg 0.000 0.000 0.000 Se 2.700 2.700 2.700 -2 0.000 2.700 2.700 -2 2.700 0.000 2.700 -2 2.700 2.700 0.000 MG 0 S 6 1.00 43866.5000 0.918000000E-03 6605.37000 0.704700000E-02 1513.26000 0.359410000E-01 432.317000 0.141461000 142.149000 0.426764000 51.3983000 0.497975000 S 3 1.00 51.3983000 0.251355000 19.9196000 0.618671000 8.02474000 0.188417000 S 1 1.00 2.50817000 1.00000000 S 1 1.00 0.871531000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 4 1.00 193.854000 0.101880000E-01 45.4420000 0.753600000E-01 14.1864000 0.307419000 5.05751000 0.717575000 P 2 1.00 1.88861000 0.667339000 0.722652000 0.394649000 P 1 1.00 0.236417000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.175000000 1.00000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt MgTe (zb structure) a = 6.445 0,1 Mg 0.0000 0.0000 0.0000 Te 1.6113 1.6113 1.6113 -2 0.0000 3.2225 3.2225 -2 3.2225 0.0000 3.2225 -2 3.2225 3.2225 0.0000 MG 0 S 6 1.00 43866.5000 0.918000000E-03 6605.37000 0.704700000E-02 1513.26000 0.359410000E-01 432.317000 0.141461000 142.149000 0.426764000 51.3983000 0.497975000 S 3 1.00 51.3983000 0.251355000 19.9196000 0.618671000 8.02474000 0.188417000 S 1 1.00 2.50817000 1.00000000 S 1 1.00 0.871531000 1.00000000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 4 1.00 193.854000 0.101880000E-01 45.4420000 0.753600000E-01 14.1864000 0.307419000 5.05751000 0.717575000 P 2 1.00 1.88861000 0.667339000 0.722652000 0.394649000 P 1 1.00 0.400000000 1.00000000 P 1 1.00 0.236417000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.175000000 1.00000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.500000000 1.00000000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.750000000 1.00000000 P 1 1.00 0.500000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.500000000 1.00000000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 ========================================= #P HSE2PBE/Gen SCF=Tight opt SiSi (diam structure) a = 5.430 0,1 Si 0.0000 0.0000 0.0000 Si 1.3575 1.3575 1.3575 -2 0.0000 2.7150 2.7150 -2 2.7150 0.0000 2.7150 -2 2.7150 2.7150 0.0000 SI 0 S 6 1.00 69379.2300 0.757000000E-03 10354.9400 0.593200000E-02 2333.87960 0.310880000E-01 657.142950 0.124967000 214.301130 0.386897000 77.6291680 0.554888000 S 3 1.00 77.6291680 0.177881000 30.6308070 0.627765000 12.8012950 0.247623000 S 1 1.00 3.92686600 1.00000000 S 1 1.00 1.45234300 1.00000000 S 1 1.00 0.256234000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 4 1.00 335.483190 0.886600000E-02 78.9003660 0.682990000E-01 24.9881500 0.290958000 9.21971100 0.732117000 P 2 1.00 3.62114000 0.619879000 1.45131000 0.439148000 P 1 1.00 0.504977000 1.00000000 P 1 1.00 0.250000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.450000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight opt SiC (zincblende structure, B3) a=4.370 0,1 Si 0.0000 0.0000 0.0000 C 1.0925 1.0925 1.0925 -2 0.0000 2.1850 2.1850 -2 2.1850 0.0000 2.1850 -2 2.1850 2.1850 0.0000 SI 0 S 6 1.00 69379.2300 0.757000000E-03 10354.9400 0.593200000E-02 2333.87960 0.310880000E-01 657.142950 0.124967000 214.301130 0.386897000 77.6291680 0.554888000 S 3 1.00 77.6291680 0.177881000 30.6308070 0.627765000 12.8012950 0.247623000 S 1 1.00 3.92686600 1.00000000 S 1 1.00 1.45234300 1.00000000 S 1 1.00 0.256234000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 4 1.00 335.483190 0.886600000E-02 78.9003660 0.682990000E-01 24.9881500 0.290958000 9.21971100 0.732117000 P 2 1.00 3.62114000 0.619879000 1.45131000 0.439148000 P 1 1.00 0.504977000 1.00000000 P 1 1.00 0.250000000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.450000000 1.00000000 **** C 0 S 6 1.00 4563.24000 0.196665000E-02 682.024000 0.152306000E-01 154.973000 0.761269000E-01 44.4553000 0.260801000 13.0290000 0.616462000 1.82773000 0.221006000 SP 3 1.00 20.9642000 0.114660000 0.402487000E-01 4.80331000 0.919999000 0.237594000 1.45933000 -0.303068000E-02 0.815854000 SP 1 1.00 0.483456000 1.00000000 1.00000000 SP 1 1.00 0.145585000 1.00000000 1.00000000 D 1 1.00 0.626000000 1.00000000 **** ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt SrS (rs structure) a = 5.990 0,1 Sr 0.000 0.000 0.000 S 2.995 2.995 2.995 -2 0.000 2.995 2.995 -2 2.995 0.000 2.995 -2 2.995 2.995 0.000 SR 0 S 3 1.00 5.87915700 0.196709000 3.09248200 -0.625898000 0.644667000 0.735723000 S 1 1.00 0.298876000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.43247200 -0.374899000 1.66423400 0.387615000 0.569989000 0.655838000 P 1 1.00 0.220718000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 3.61808100 -0.750100000E-02 0.996656000 0.108098000 0.390735000 0.278540000 D 1 1.00 0.122770000 1.000000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 0.420403000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 0.807994000 1.00000000 P 1 1.00 0.277460000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** SR 0 SR-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 7.40007400 135.47943000 2 3.60637900 17.53446300 P-G POTENTIAL 2 2 6.48486800 88.35970900 2 3.28805300 15.39437200 D-G POTENTIAL 2 2 4.62284100 29.88898700 2 2.24690400 6.65941400 F-G POTENTIAL 1 2 4.63397500 -15.80599200 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt SrSe (rs structure) a = 6.234 0,1 Sr 0.000 0.000 0.000 Se 3.117 3.117 3.117 -2 0.000 3.117 3.117 -2 3.117 0.000 3.117 -2 3.117 3.117 0.000 SR 0 S 3 1.00 5.87915700 0.196709000 3.09248200 -0.625898000 0.644667000 0.735723000 S 1 1.00 0.298876000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.43247200 -0.374899000 1.66423400 0.387615000 0.569989000 0.655838000 P 1 1.00 0.220718000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 3.61808100 -0.750100000E-02 0.996656000 0.108098000 0.390735000 0.278540000 D 1 1.00 0.122770000 1.000000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 SR 0 SR-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 7.40007400 135.47943000 2 3.60637900 17.53446300 P-G POTENTIAL 2 2 6.48486800 88.35970900 2 3.28805300 15.39437200 D-G POTENTIAL 2 2 4.62284100 29.88898700 2 2.24690400 6.65941400 F-G POTENTIAL 1 2 4.63397500 -15.80599200 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt SrTe (rs structure) a = 6.640 0,1 Sr 0.000 0.000 0.000 Te 3.320 3.320 3.320 -2 0.000 3.320 3.320 -2 3.320 0.000 3.320 -2 3.320 3.320 0.000 SR 0 S 3 1.00 5.87915700 0.196709000 3.09248200 -0.625898000 0.644667000 0.735723000 S 1 1.00 0.298876000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 3 1.00 2.43247200 -0.374899000 1.66423400 0.387615000 0.569989000 0.655838000 P 1 1.00 0.220718000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 3 1.00 3.61808100 -0.750100000E-02 0.996656000 0.108098000 0.390735000 0.278540000 D 1 1.00 0.122770000 1.000000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.975510000E-01 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 SR 0 SR-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 7.40007400 135.47943000 2 3.60637900 17.53446300 P-G POTENTIAL 2 2 6.48486800 88.35970900 2 3.28805300 15.39437200 D-G POTENTIAL 2 2 4.62284100 29.88898700 2 2.24690400 6.65941400 F-G POTENTIAL 1 2 4.63397500 -15.80599200 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt ZnS (zb structure) a = 5.409 0,1 Zn 0.0000 0.0000 0.0000 S 1.3522 1.3522 1.3522 -2 0.0000 2.7045 2.7045 -2 2.7045 0.0000 2.7045 -2 2.7045 2.7045 0.0000 ZN 0 S 3 1.00 30.3241270 0.219143000 16.3166820 -0.232556000 11.4081480 -0.954685000 S 1 1.00 2.56949200 1.00000000 S 1 1.00 1.06259500 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 111.824980 0.232770000E-01 19.1319100 -1.00953900 P 2 1.00 5.46883800 0.320151000 2.50567500 0.718085000 P 1 1.00 0.941868000 1.00000000 P 1 1.00 0.250000000 1.00000000 P 1 1.00 0.250000000 1.00000000 D 4 1.00 44.6456290 0.472490000E-01 13.4383770 0.218926000 4.68200000 0.452512000 1.60321100 0.518576000 D 1 1.00 0.482766000 1.00000000 D 1 1.00 0.110000000 1.00000000 **** S 0 S 6 1.00 93413.4000 0.743000000E-03 13961.7000 0.579300000E-02 3169.91000 0.299540000E-01 902.456000 0.119028000 297.158000 0.368432000 108.702000 0.577299000 S 3 1.00 108.702000 0.143186000 43.1553000 0.624465000 18.1079000 0.283366000 S 1 1.00 5.56009000 1.00000000 S 1 1.00 2.13183000 1.00000000 S 1 1.00 0.420403000 1.00000000 S 1 1.00 0.136045000 1.00000000 P 4 1.00 495.040000 0.830900000E-02 117.221000 0.640240000E-01 37.7749000 0.277614000 14.0584000 0.745076000 P 2 1.00 5.56574000 0.613712000 2.26297000 0.443818000 P 1 1.00 0.807994000 1.00000000 P 1 1.00 0.277460000 1.00000000 P 1 1.00 0.120000000 1.00000000 D 1 1.00 0.650000000 1.00000000 **** ZN 0 ZN-ECP 3 10 F POTENTIAL 1 2 1.00000000 0.00000000 S-F POTENTIAL 2 2 34.15000000 399.98728200 2 14.59000000 85.48565500 P-F POTENTIAL 2 2 39.78000000 277.14896000 2 14.95000000 69.05220500 D-F POTENTIAL 2 2 43.80000000 -34.14934900 2 14.98000000 -3.29183100 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt ZnSe (zb structure) a = 5.668 0,1 Zn 0.0000 0.0000 0.0000 Se 1.4170 1.4170 1.4170 -2 0.0000 2.8340 2.8340 -2 2.8340 0.0000 2.8340 -2 2.8340 2.8340 0.0000 ZN 0 S 3 1.00 30.3241270 0.219143000 16.3166820 -0.232556000 11.4081480 -0.954685000 S 1 1.00 2.56949200 1.00000000 S 1 1.00 1.06259500 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 111.824980 0.232770000E-01 19.1319100 -1.00953900 P 2 1.00 5.46883800 0.320151000 2.50567500 0.718085000 P 1 1.00 0.941868000 1.00000000 P 1 1.00 0.250000000 1.00000000 P 1 1.00 0.250000000 1.00000000 D 4 1.00 44.6456290 0.472490000E-01 13.4383770 0.218926000 4.68200000 0.452512000 1.60321100 0.518576000 D 1 1.00 0.482766000 1.00000000 D 1 1.00 0.110000000 1.00000000 **** SE 0 S 6 1.00 2609.72040 0.182900000E-02 391.522800 0.970600000E-02 48.2893000 0.716060000E-01 16.8019000 -0.383980000 3.51490000 0.691926000 1.58940000 0.491893000 S 6 1.00 2609.72040 -0.694000000E-03 391.522800 -0.386600000E-02 48.2893000 -0.248390000E-01 16.8019000 0.140207000 3.51490000 -0.342280000 1.58940000 -0.364598000 S 1 1.00 0.383000000 1.00000000 S 1 1.00 0.139900000 1.00000000 P 6 1.00 100.019200 0.476100000E-02 25.8909000 -0.848990000E-01 6.20930000 0.428655000 2.66130000 0.543060000 1.09290000 0.149283000 0.359700000 0.107100000E-02 P 6 1.00 100.019200 -0.105800000E-02 25.8909000 0.217090000E-01 6.20930000 -0.126243000 2.66130000 -0.193545000 1.09290000 0.473730000E-01 0.359700000 0.591806000 P 1 1.00 0.113700000 1.00000000 D 6 1.00 128.508000 0.110110000E-01 41.5212000 0.778560000E-01 15.5182000 0.232819000 6.16082000 0.401788000 2.41134000 0.408946000 0.871936000 0.168093000 D 1 1.00 0.365600000 1.00000000 **** SE 0 SE-ECP 4 10 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 30.04699000 370.12288800 2 6.91868800 10.45616800 P-G POTENTIAL 4 2 45.77301400 99.13505900 2 45.29464200 198.29248300 2 20.73964800 28.33874700 2 20.02860100 56.74974700 D-G POTENTIAL 6 2 50.94176800 -18.52655600 2 49.59474000 -28.33492100 2 16.32352200 -0.69608900 2 14.46519600 -1.16789100 2 3.77533000 0.04144300 2 3.50195300 0.23558300 F-G POTENTIAL 2 2 11.95086700 -0.76626200 2 17.81078000 -2.10274200 ZN 0 ZN-ECP 3 10 F POTENTIAL 1 2 1.00000000 0.00000000 S-F POTENTIAL 2 2 34.15000000 399.98728200 2 14.59000000 85.48565500 P-F POTENTIAL 2 2 39.78000000 277.14896000 2 14.95000000 69.05220500 D-F POTENTIAL 2 2 43.80000000 -34.14934900 2 14.98000000 -3.29183100 ========================================= #P HSE2PBE/Gen SCF=Tight Pseudo=read opt ZnTe (zb structure) a = 6.089 0,1 Zn 0.0000 0.0000 0.0000 Te 1.5223 1.5223 1.5223 -2 0.0000 3.0445 3.0445 -2 3.0445 0.0000 3.0445 -2 3.0445 3.0445 0.0000 ZN 0 S 3 1.00 30.3241270 0.219143000 16.3166820 -0.232556000 11.4081480 -0.954685000 S 1 1.00 2.56949200 1.00000000 S 1 1.00 1.06259500 1.00000000 S 1 1.00 0.250000000 1.00000000 S 1 1.00 0.120000000 1.00000000 P 2 1.00 111.824980 0.232770000E-01 19.1319100 -1.00953900 P 2 1.00 5.46883800 0.320151000 2.50567500 0.718085000 P 1 1.00 0.941868000 1.00000000 P 1 1.00 0.250000000 1.00000000 P 1 1.00 0.250000000 1.00000000 D 4 1.00 44.6456290 0.472490000E-01 13.4383770 0.218926000 4.68200000 0.452512000 1.60321100 0.518576000 D 1 1.00 0.482766000 1.00000000 D 1 1.00 0.110000000 1.00000000 **** TE 0 S 6 1.00 2111.19000 0.612000000E-03 311.691000 0.320700000E-02 13.8226000 0.405512000 8.71748000 -0.932588000 1.98303000 0.919657000 0.970377000 0.404671000 S 6 1.00 2111.19000 0.251000000E-03 311.691000 0.145700000E-02 13.8226000 0.163702000 8.71748000 -0.398455000 1.98303000 0.578074000 0.970377000 0.327124000 S 1 1.00 0.279765000 1.00000000 S 1 1.00 0.106776000 1.00000000 P 5 1.00 17.0629000 0.893400000E-01 10.8306000 -0.271168000 2.59380000 0.662023000 1.12676000 0.460744000 0.300176000 0.288090000E-01 P 5 1.00 17.0629000 -0.268610000E-01 10.8306000 0.863040000E-01 2.59380000 -0.273502000 1.12676000 -0.151390000 0.300176000 0.583976000 P 1 1.00 0.975510000E-01 1.00000000 D 5 1.00 50.9106000 0.335400000E-02 18.4647000 -0.364200000E-02 4.27617000 0.278080000 1.89770000 0.516348000 0.786480000 0.326571000 D 1 1.00 0.263800000 1.00000000 **** TE 0 TE-ECP 4 28 G POTENTIAL 1 2 1.00000000 0.00000000 S-G POTENTIAL 2 2 16.81447300 281.04584300 2 8.79352600 61.62065600 P-G POTENTIAL 4 2 14.87780100 67.44946400 2 14.26973100 134.90430400 2 8.72443500 14.68954700 2 8.29151500 29.41506300 D-G POTENTIAL 4 2 15.20500800 35.43205700 2 15.22584800 53.13568700 2 6.07176900 9.06980200 2 5.80476000 13.12230400 F-G POTENTIAL 2 2 15.20616800 -15.74545000 2 15.20170200 -20.74244800 ZN 0 ZN-ECP 3 10 F POTENTIAL 1 2 1.00000000 0.00000000 S-F POTENTIAL 2 2 34.15000000 399.98728200 2 14.59000000 85.48565500 P-F POTENTIAL 2 2 39.78000000 277.14896000 2 14.95000000 69.05220500 D-F POTENTIAL 2 2 43.80000000 -34.14934900 2 14.98000000 -3.29183100 ========================================= ================================================= ================================================= ================================================= 3) Calculated bandgaps at experimental structures ================================================= ================================================= ================================================= System Structure Exp. LSDA PBE TPSS HSE -------------------------------------------------------- BN B3 6.22 4.44 4.55 4.55 5.99 BP B3 2.4 1.36 1.40 1.45 2.18 BAs B3 1.46 1.19 1.25 1.27 1.92 BSb B3 n/a 0.85 0.87 0.82 1.39 AlN B4 6.13 4.34 4.31 4.32 5.81 AlP B3 2.51 1.64 1.78 1.86 2.51 AlAs B3 2.23 1.43 1.55 1.66 2.21 AlSb B3 1.68 1.34 1.44 1.58 1.98 C A2 5.48 4.22 4.24 4.29 5.49 Si A2 1.17 0.62 0.72 0.80 1.28 Ge A2 0.74 0.00 0.13 0.32 0.83 SiC B3 2.42 1.42 1.46 1.42 2.40 GaN B4 3.503 2.18 2.22 2.15 3.53 GaN B3 3.302 1.84 1.86 1.79 3.14 GaP B3 2.35 1.63 1.80 1.89 2.45 GaAs B3 1.52 0.04 0.36 0.60 1.12 GaSb B3 0.73 0.00 0.19 0.39 0.90 InN B4 0.692 0.00 0.00 0.00 0.76 InP B3 1.42 0.74 0.99 1.19 1.78 InAs B3 0.41 0.00 0.00 0.08 0.58 InSb B3 0.23 0.00 0.00 0.00 0.47 ZnS B3 3.66 2.02 2.30 2.53 3.49 ZnSe B3 2.695 1.05 1.37 1.62 2.42 ZnTe B3 2.38 1.11 1.39 1.65 2.36 CdS B3 2.55 0.97 1.26 1.47 2.25 CdSe B3 1.9 0.31 0.63 0.85 1.51 CdTe B3 1.92 0.54 0.81 1.05 1.67 MgO B1 7.22 4.76 4.82 4.92 6.67 MgS B3 5.4 3.37 3.65 3.91 4.75 MgSe B1 2.47 1.74 1.90 2.21 2.75 MgTe B3 3.6 2.41 2.65 3.07 3.59 CaS B1 n/a 2.31 2.53 2.66 3.58 CaSe B1 n/a 1.90 2.05 2.19 2.99 CaTe B1 n/a 1.45 1.55 1.67 2.33 SrS B1 n/a 2.35 2.60 2.72 3.54 SrSe B1 n/a 2.00 2.18 2.30 3.03 SrTe B1 n/a 1.65 1.80 1.91 2.48 BaS B1 3.88 2.13 2.40 2.56 3.26 BaSe B1 3.58 1.84 2.05 2.18 2.81 BaTe B1 3.08 1.48 1.66 1.77 2.28 -------------------------------------------------------- ME -1.17 -1.02 -0.90 -0.11 MAE 1.17 1.02 0.90 0.26 RMS 1.30 1.15 1.04 0.34 -------------------------------------------------------- ================================================================ ================================================================ ================================================================ 4) All-electron AO basis set in the form of general basis input ================================================================ ================================================================ ================================================================ -B 0 S 1 1.00 0.000000000000 0.5473000000D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.8209000000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.1868000000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5283000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1708000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.5999000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2208000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2415000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.5879000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1205000000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.2613000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7475000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2385000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.6610000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1990000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.4900000000D+00 0.1000000000D+01 **** -P 0 S 1 1.00 0.000000000000 0.3124000000D+06 0.1000000000D+01 S 1 1.00 0.000000000000 0.4680000000D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.1065000000D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.3018000000D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.9868000000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.3574000000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.1396000000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5763000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.2460000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1012000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4283000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1805000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2782000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.6158000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5049000000D+03 0.1000000000D+01 P 1 1.00 0.000000000000 0.1194000000D+03 0.1000000000D+01 P 1 1.00 0.000000000000 0.3796000000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.1395000000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.5457000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2177000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2877000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8010000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2160000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.6520000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.4520000000D+00 0.1000000000D+01 **** -Ga 0 S 1 1.00 0.000000000000 0.6558157300D+07 0.1000000000D+01 S 1 1.00 0.000000000000 0.9820253400D+06 0.1000000000D+01 S 1 1.00 0.000000000000 0.2234676900D+06 0.1000000000D+01 S 1 1.00 0.000000000000 0.6328829100D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.2064294000D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.7450522400D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.2905074400D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.1204210000D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.5243045400D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.2374656300D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.1105786600D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5137462400D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.2444084600D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1176859100D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.5342119000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2495036000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1098773000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2601800000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1270790000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8050167400D+04 0.1000000000D+01 P 1 1.00 0.000000000000 0.1907536100D+04 0.1000000000D+01 P 1 1.00 0.000000000000 0.6186274600D+03 0.1000000000D+01 P 1 1.00 0.000000000000 0.2353241700D+03 0.1000000000D+01 P 1 1.00 0.000000000000 0.9889964600D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.4424821500D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.2061742900D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.9780516000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4441238000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1964045000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8335780000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3000000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2441474100D+03 0.1000000000D+01 D 1 1.00 0.000000000000 0.7306759500D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.2759208100D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.1154651800D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.5048628000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2178465000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9002530000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3373270000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2881000000D+00 0.1000000000D+01 **** -Ge 0 S 1 1.00 0.000000000000 0.7447966800D+07 0.1000000000D+01 S 1 1.00 0.000000000000 0.1115318200D+07 0.1000000000D+01 S 1 1.00 0.000000000000 0.2538426500D+06 0.1000000000D+01 S 1 1.00 0.000000000000 0.7191528500D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.2347018100D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.8477491800D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.3308390800D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.1372605400D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.5982200700D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.2713860200D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.1269779500D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.6022206500D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.2801858200D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1351752200D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.6309406000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2904534000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1287556000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.3365520000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6979598200D+04 0.1000000000D+01 P 1 1.00 0.000000000000 0.1654164800D+04 0.1000000000D+01 P 1 1.00 0.000000000000 0.5360286500D+03 0.1000000000D+01 P 1 1.00 0.000000000000 0.2035371300D+03 0.1000000000D+01 P 1 1.00 0.000000000000 0.8523753000D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.3784196200D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.1740651200D+02 0.1000000000D+01 P 1 1.00 0.000000000000 0.7881492000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3533213000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1521473000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5627040000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2822391100D+03 0.1000000000D+01 D 1 1.00 0.000000000000 0.8454995700D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.3207365600D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.1349749500D+02 0.1000000000D+01 D 1 1.00 0.000000000000 0.5958550000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2610788000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1103987000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4240490000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1520000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.3458000000D+00 0.1000000000D+01 **** -As 0 S 1 1.00 0.000000000000 0.8482339600D+07 0.1000000000D+01 S 1 1.00 0.000000000000 0.1270150900D+07 0.1000000000D+01 S 1 1.00 0.000000000000 0.2890569600D+06 0.1000000000D+01 S 1 1.00 0.000000000000 0.8187984900D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.2671656400D+05 0.1000000000D+01 S 1 1.00 0.000000000000 0.9647584200D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.3764119500D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.1561565600D+04 0.1000000000D+01 S 1 1.00 0.000000000000 0.6808146700D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.3092411900D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.1452573600D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.6973904800D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.3177032500D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1539175700D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.7341526000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3323716000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1485867000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2115000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4210860000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1200000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7423861400D+04 0.1000000000D+01 P 1 1.00 0.000000000000 0.1759516600D+04 0.1000000000D+01 P 1 1.00 0.000000000000 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