<DIV>Dear Prof.Blaha,</DIV>
<DIV> </DIV>
<DIV>Thanks for your consideration of this problem. I will try to see where the L=5389... problem come from. I think it is a problem of initialization.</DIV>
<DIV> </DIV>
<DIV>Looking forward to the next release.<BR></DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">I can confirm these problems and a fix will be on the web with the next <BR>release. (It should be a problem since the 100-atom fix was introduced).<BR><BR>However, I was not able to reproduce the L= 5389.. problem.<BR><BR>> Since I installed the WIEN2k_05, I have been suffering the Segmentation fault when I tried to do the LDA+U correction with SO coupling calculation with k-points parallelizations. Now I think I find a bug in subroutine "dmatscf.f" under directory SRC_sumpara. In "dmatscf.f", lines 50 to 52 are read as,<BR>> <BR>> IF(MARGN(2:4).EQ.'TRA') THEN<BR>> if(MARGN(19:22).EQ.'UPUP') ispin=1<BR>> if(MARGN(19:22).EQ.'UPDN') ispin=2<BR>> if(MARGN(19:22).EQ.'DNDN') ispin=3<BR>> <BR>> and lines 61 to 70 are <BR>> <BR>> ELSE IF(MARGN(2:4).EQ.'POM') THEN<BR>> ispin=2<BR>> if(MARGN(7:8)=='UP') ispin=1<BR>> READ(MARGN,'(4x,i3,43x,3f9.5)!
')IATOM,
X,y,z<BR>> pom(IATOM,1,ispin,lorb)=pom(IATOM,1,ispin,lorb)+X<BR>> pom(IATOM,2,ispin,lorb)=pom(IATOM,2,ispin,lorb)+y<BR>> pom(IATOM,3,ispin,lorb)=pom(IATOM,3,ispin,lorb)+z<BR>> IF(ILOOP.EQ.IPROC)THEN<BR>> WRITE(22,723)IATOM,MARGN(7:8),(pom(IATOM,ityp,ispin,lorb),ityp=1,3)<BR>> ENDIF<BR>> <BR>> However, if you take a look at the file "case.scfdmup_1", you can find that MARGN(19:22) should be MARGN(20:23) and MARGN(7:8) should be MARGN(8:9).<BR>> <BR>> Yes, after I made these modifications the program works. However, I got something else in the dayfile, they are:<BR>> L= 538976288<BR>> L= 2<BR>> L= 2<BR>> L= 2<BR>> L= 2<BR>> L= 2<BR>> L= 2<BR>> ...<BR>> These lines appeared both after "Summary of lapw2para" of "lapw2 -c -up -so -p" and "Summary of lapwdmpara" of "lapwdm -up -p -so -c". For "L= 2" I can accept, that's the orbital which LDA+U correction is applied for, but what is "L= 538976288"? This scares me! <BR>> <!
BR>>
Looking forward to your reply!<BR>> <BR>> Best,<BR>> <BR>> Stargmoon<BR>> <BR>> <BR>> ---------------------------------<BR>> Do you Yahoo!?<BR>> Take Yahoo! Mail with you! Get it on your mobile phone.<BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><p>
<hr size=1>Do you Yahoo!?<br>
Yahoo! Mail - Find what you need with new enhanced search. <a href="http://us.rd.yahoo.com/evt=29917/*http://info.mail.yahoo.com/mail_250">Learn more.</a>