<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
FONT-SIZE: 10pt;
FONT-FAMILY:Tahoma
}
</style>
</head>
<body class='hmmessage'>
<PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>Dear wien users<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000>I have problem with the optimisation of the volume with the spin orbit coupling, </FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000>if we looking at the file for the UG<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; mso-ansi-language: EN-GB"><o:p><FONT face="Times New Roman" color=#000000> </FONT></o:p></SPAN><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>#!/bin/csh -f<o:p></o:p></FONT></SPAN></P><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> foreach i ( \<o:p></o:p></FONT></SPAN></PRE><PRE><FONT color=#000000><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=NL style="mso-ansi-language: NL">tic_vol_-10.0<SPAN style="mso-spacerun: yes"> </SPAN>\<o:p></o:p></SPAN></FONT></PRE><PRE><SPAN lang=NL style="mso-ansi-language: NL"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>tic_vol__-5.0<SPAN style="mso-spacerun: yes"> </SPAN>\<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=NL style="mso-ansi-language: NL"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>tic_vol___0.0<SPAN style="mso-spacerun: yes"> </SPAN>\<o:p></o:p></FONT></SPAN></PRE><PRE><FONT color=#000000><SPAN lang=NL style="mso-ansi-language: NL"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="mso-ansi-language: EN-GB">tic_vol___5.0<SPAN style="mso-spacerun: yes"> </SPAN>\<o:p></o:p></SPAN></FONT></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>tic_vol__10.0<SPAN style="mso-spacerun: yes"> </SPAN>\<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> )<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>cp<SPAN style="mso-spacerun: yes"> </SPAN>$i.struct tic.struct<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> #<SPAN style="mso-spacerun: yes"> </SPAN>cp<SPAN style="mso-spacerun: yes"> </SPAN>$i.clmsum tic.clmsum<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> #<SPAN style="mso-spacerun: yes"> </SPAN>x dstart<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> #<SPAN style="mso-spacerun: yes"> </SPAN>run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>run_lapw -ec 0.0001<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>set stat = $status<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>if ($stat) then<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>echo "ERROR status in" $i<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>exit 1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>endif<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>save_lapw<SPAN style="mso-spacerun: yes"> </SPAN>$i<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> #<SPAN style="mso-spacerun: yes"> </SPAN>save_lapw<SPAN style="mso-spacerun: yes"> </SPAN>-f -d XXX $i<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></PRE><PRE><FONT color=#000000><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN>end<o:p></o:p></FONT></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN style="FONT-SIZE: 10pt"><FONT color=#000000><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN style="FONT-SIZE: 10pt"><FONT face="Times New Roman"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></FONT></SPAN></P><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>we do not have an command with kind “ run_lapw -so 0.0001”<o:p></o:p></FONT></SPAN></PRE><PRE><FONT color=#000000>donc ma question est peut on faire une optimisation en introduisant le S-O <o:p></o:p></FONT></PRE><PRE><o:p><FONT color=#000000> </FONT></o:p></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000>PS: <SPAN style="mso-spacerun: yes"> </SPAN>I do not speak about the min_lapw but only about Volume and a the c/a ratio<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></P><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>I will appreciate your comments and advice<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></PRE><PRE><FONT color=#000000><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN>regards<o:p></o:p></FONT></PRE><br /><hr />Découvrez Windows Live Spaces et créez votre site Web perso en quelques clics ! <a href='http://spaces.live.com/signup.aspx' target='_new'>Essayez !</a></body>
</html>