<DIV>Dear WIEN2k developer,</DIV>
<DIV> </DIV>
<DIV>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,</DIV>
<DIV> </DIV>
<DIV> 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</DIV>
<DIV> </DIV>
<DIV>and lines 61 to 70 are </DIV>
<DIV> </DIV>
<DIV> 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></DIV>
<DIV>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).</DIV>
<DIV> </DIV>
<DIV>Yes, after I made these modifications the program works. However, I got something else in the dayfile, they are:</DIV>
<DIV> L= 538976288<BR> L= 2<BR> L= 2<BR> L= 2<BR> L= 2<BR> L= 2<BR> L= 2<BR>...</DIV>
<DIV>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! </DIV>
<DIV> </DIV>
<DIV>Looking forward to your reply!</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV><p>
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