<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">The PSLibrary contents the pseudo-potential of ultrasoft full-rel Bi as:<br>&input<br> title='Bi',<br> zed=83,<br> rel=$nrel,<br> config='[Xe] 4f14 5d10 6s2 6p3 6d-2',<br> iswitch=3,<br> dft='$gfun',<br>/<br>&inputp<br> pseudotype=3,<br> file_pseudopw='Bi.$fct-dn-rrkjus.UPF',<br> author='ADC',<br> lloc=-2,<br> rcloc=2.2,<br> which_augfun='PSQ',<br> rmatch_augfun_nc=.true.,<br> nlcc=.true.,<br> new_core_ps=.true.,<br> nlcc=.true.,<br> new_core_ps=.true.,<br> rcore=1.4,<br> tm=.true.,<br>/<br>6<br>6S 1 0 2 0 1.6 2.2 0<br>6S 1 0 0 0.2 1.6 2.2 0<br>6P 2 1 3 0 1.6 2.3 0<br>6P 2 1 0 0.2 1.6 2.3 0<br>5D 3 2 10 0 0.9 2 0<br>5D 3 2 0 2.5 0.9 2 0<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>        
 </div><div id="divNeteaseMailCard"></div><br>At 2012-04-18 17:27:50,"³Â½¨ÓÂ" <chenjianyong0223@126.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><p>Hi ,all</p><p>       I  want to  calculate   properties of  Bi2Se3 concerning  spin orbit coupling  ,  however attempt  to find the  full relativistic  ultrasoft  PBE  pseudopotential  of  bismuth  failed .</p><p>       Will   you   be  kind enough to supply me with the pseudopotential    file ???</p><p> </p></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>