<DIV>Thanks<BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">If you choose it during initialization, the other input files will automatically contain the correct energy. The separation energy is in the last line of case.in1 and in the second line of case.in2.<BR><BR>Kevin.<BR>PS Don't change this in the middle of a SCF-calculation !<BR><BR>-----Oorspronkelijk bericht----- <BR>Van: ç¿ çŽ‰ è€?[mailto:cygeng77@yahoo.com.cn] <BR>Verzonden: vr 10/17/2003 4:50 <BR>Aan: wien@zeus.theochem.tuwien.ac.at <BR>CC: <BR>Onderwerp: RE: [Wien] CORE electrons leaking out in file.outputst<BR><BR><BR><BR><BR>Dear Kevin:<BR><BR>you are right. When I set a core separation energy of -8.5 Ry for lstart, there is not leakage any more. Thanks for your help. but I have no experience dealing with calculation with this core separation energy, can you give me any advice? I mean, if i select this energy, should I make any change for some parameters in input files(s!
uch as
file.in1, file.in2). Thanks again.<BR><BR>best regards<BR><BR>__________________________________________________<BR>Do You Yahoo!?<BR>Tired of spam? Yahoo! Mail has the best spam protection around <BR>http://mail.yahoo.com <BR><BR><BR><BR>> ATTACHMENT part 2 application/ms-tnef name=winmail.dat<BR></BLOCKQUOTE></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com