<div>Dear Baroni,</div> <div> </div> <div>Thanks a lot for your advice. I want to simulate equation of states for cubic CsI. I considered 5s2 5p6 6s1 as the valence electron configurations for Cs. In the input file of the ld1.x for Cs is:</div> <div> </div> <div> &input<BR> title='Cs',<BR> zed=55.,<BR> rlderiv=2.50,<BR> eminld=-4.0,<BR> emaxld=4.0,<BR> deld=0.02,<BR> nld=5,<BR> iswitch=3,<BR> config='[Kr] 4d10 5s2 5p6 6s1'<BR> dft='PZ',<BR> /<BR> &test<BR> nconf=1<BR> pseudotype=2,<BR> configts(1)= '5s2 5p6 6s1'<BR> /<BR> &inputp<BR> lloc=0,<BR> file_pseudopw='Cs.UPF',<BR> zval=9.d0,<BR> /<BR>3<BR>5S 1 0 2.00 0.00 2.7 2.7 0.5<BR>5P 2 1 6.00 0.00
2.7 2.7 0.5<BR>6S 1 0 1.00 0.00 2.7 2.7 0.5<BR></div> <div>Best regards,</div> <div> </div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%"><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman">Yan Li </FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%"><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%"></SPAN><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman">National Lab of Superhard Materials, <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman"><?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:PlaceName w:st="on"><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT:
150%">Jilin</SPAN></st1:PlaceName><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%"> <st1:PlaceType w:st="on">University</st1:PlaceType>, <st1:place w:st="on"><st1:City w:st="on">Changchun</st1:City></st1:place> 130012, P. R. China.<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%"><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman">Email: </FONT><A href="mailto:lyanglyan@yahoo.com.cn"><FONT face="Times New Roman">lyanglyan@yahoo.com.cn</FONT></A><o:p></o:p></SPAN></div> <div> <div> </div></div><p>
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