<DIV>Thanks for your reply. It seems the core-tailor correction option is not included in WIEN, but according to Kevin' advice, I may solve this question.</DIV>
<DIV>Best wishes<BR><BR><B><I>xn22@drexel.edu</I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">I personally think it is no problem for this small leakage if you really<BR>can't enlarge the R_MT. One way you can improve your accurateness is switching on <BR>the core-tailor correction if WIEN has this option (my understanding is that most<BR>LAPW code have this option). <BR><BR>Good luck.<BR><BR>Xiliang Nie<BR><BR>----- Original Message -----<BR>From: ?? ? <CYGENG77@YAHOO.COM.CN><BR>Date: Monday, October 13, 2003 10:19 am<BR>Subject: [Wien] CORE electrons leaking out in file.outputst<BR><BR>> Dear all:<BR>> When I initializing the calculation, there is WARNING: <BR>> 1.07612528875176139E-2 CORE electrons leak out of MT-sphere !!!! <BR>> in <BR>> file.outputst.The RMT I choose for Ni is 1.65 Bohr(I know it is <BR>> somehow so little), <BR>> but due to the CSL model of grain boundary , I can’t increase the <BR>> RMT <BR>> any more, so I want to k!
now if
there is anything else I can do to <BR>> avoid <BR>> the WARNING of CORE electrons leaking out in file.outputst.Thanks <BR>> in <BR>> advance.<BR>> Best regards<BR>> <BR>> <BR>> <BR>> ---------------------------------<BR>> Do You Yahoo!?<BR>> ????????????[???????]?????????????+??????????<BR>><BR><BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com