<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>&amp;input<br>&nbsp;title='Bi',<br>&nbsp;zed=83,<br>&nbsp;rel=$nrel,<br>&nbsp;config='[Xe] 4f14 5d10 6s2 6p3 6d-2',<br>&nbsp;iswitch=3,<br>&nbsp;dft='$gfun',<br>/<br>&amp;inputp<br>&nbsp;pseudotype=3,<br>&nbsp;file_pseudopw='Bi.$fct-dn-rrkjus.UPF',<br>&nbsp;author='ADC',<br>&nbsp;lloc=-2,<br>&nbsp;rcloc=2.2,<br>&nbsp;which_augfun='PSQ',<br>&nbsp;rmatch_augfun_nc=.true.,<br>&nbsp;nlcc=.true.,<br>&nbsp;new_core_ps=.true.,<br>&nbsp;nlcc=.true.,<br>&nbsp;new_core_ps=.true.,<br>&nbsp;rcore=1.4,<br>&nbsp;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 &amp; Engineering Department,<br>Seoul National University, South Korea<br>        
&nbsp;</div><div id="divNeteaseMailCard"></div><br>At 2012-04-18 17:27:50,"³Â½¨ÓÂ"&nbsp;&lt;chenjianyong0223@126.com&gt; 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&nbsp;,all</p><p>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; I&nbsp;&nbsp;want to &nbsp;calculate&nbsp;&nbsp;&nbsp;properties&nbsp;of&nbsp; Bi2Se3 concerning&nbsp; spin orbit coupling&nbsp; ,&nbsp; however&nbsp;attempt &nbsp;to find&nbsp;the &nbsp;full relativistic&nbsp; ultrasoft&nbsp; PBE&nbsp;&nbsp;pseudopotential&nbsp; of&nbsp; bismuth &nbsp;failed .</p><p>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Will&nbsp;&nbsp; you &nbsp;&nbsp;be&nbsp; kind enough to supply me with&nbsp;the pseudopotential&nbsp;&nbsp;&nbsp;&nbsp;file ???</p><p>&nbsp;</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>