<meta http-equiv="CONTENT-TYPE" content="text/html; charset=utf-8"><title></title><meta name="GENERATOR" content="OpenOffice.org 1.9.129 (Linux)"><meta name="CREATED" content="20060217;9482000"><meta name="CHANGED" content="20060731;9440500"> <style> <!-- @page { size: 21cm 29.7cm; margin: 2cm } P { margin-bottom: 0.21cm } --> </style> <pre style=""><font color="#800000"><font face="Nimbus Roman No9 L"><font size="4"><tt><span style=""><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Stefaan wrote:<br><br></font></font></font></span></tt></font></font></font> <font color="#800000"><font face="Nimbus Roman No9 L"><font size="4"><tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">When using spin-orbit, you need to test convergence with respect to </font></font></font></tt></font></font></font> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Emax also (bottom of case.in1). If you did
not do that, then repeat </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">your LDA+so for Emax=2.5, 3.0, 3.5, ... and see if it improves.</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Stefaan</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> Dear all:</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> I use GGA LDA GGA+so LDA+so ("so" is spin orbit coupling) to do </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> volume optimization.</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> After optimization, I check the results from the eplot.ps. The </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">>
results of GGA LDA</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> and GGA+so are normal, and all the dots are on the line. But the </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> result of LDA+so</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> is very bad, many dots deviate the line heavily. Then I use </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> different running orders</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> in optimize.job,</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> run_lapw -ec 0.0001 -so</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> run_lapw -ec 0.00001
-cc 0.0001 -so -i 60</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> run_lapw -ec 0.00001 -cc 0.00001 -so -i 60</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> and the results have not any change.</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> Dose anyone can give me some advice on how to solve this problem</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> My wien version is WIEN2k_06.3.</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font
face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> thanks in advance and best wishes</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> Joey Davis</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">></font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">>
---------------------------------</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls. </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">> Great rates starting at 1¢/min.</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">-- </font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Stefaan Cottenier</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Instituut voor Kern- en Stralingsfysica</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">K.U.Leuven</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Celestijnenlaan 200 D</font></font></font></tt> <tt><font size="4"><font
face="Nimbus Roman No9 L"><font color="#000000">B-3001 Leuven (Belgium)</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">tel: + 32 16 32 71 45</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">fax: + 32 16 32 79 85</font></font></font></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">e-mail: </font></font></font><a href="Compose?To=stefaan.cottenier@fys.kuleuven.be&YY=93171&order=down&sort=date&pos=0&view=a&head=b"><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">stefaan.cottenier@fys.kuleuven.be</font></font></font></a></tt> <tt><font size="4"><font face="Nimbus Roman No9 L"><font color="#000000">Disclaimer: </font></font></font><a href="http://www.kuleuven.be/cwis/email_disclaimer.htm" target="_blank"><font size="4"><font face="Nimbus Roman No9 L"><font
color="#000000">http://www.kuleuven.be/cwis/email_disclaimer.htm</font></font></font></a></tt> </pre> <p> 
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