[Wien] bugs in sumpara in WIEN2k_05

stargmoon stargmoon at yahoo.com
Tue Feb 22 03:10:13 CET 2005


Dear WIEN2k developer,
 
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,
 
     IF(MARGN(2:4).EQ.'TRA') THEN
        if(MARGN(19:22).EQ.'UPUP') ispin=1
        if(MARGN(19:22).EQ.'UPDN') ispin=2
        if(MARGN(19:22).EQ.'DNDN') ispin=3
 
and lines 61 to 70 are 
 
       ELSE IF(MARGN(2:4).EQ.'POM') THEN
        ispin=2
        if(MARGN(7:8)=='UP') ispin=1
        READ(MARGN,'(4x,i3,43x,3f9.5)')IATOM, X,y,z
        pom(IATOM,1,ispin,lorb)=pom(IATOM,1,ispin,lorb)+X
        pom(IATOM,2,ispin,lorb)=pom(IATOM,2,ispin,lorb)+y
        pom(IATOM,3,ispin,lorb)=pom(IATOM,3,ispin,lorb)+z
        IF(ILOOP.EQ.IPROC)THEN
           WRITE(22,723)IATOM,MARGN(7:8),(pom(IATOM,ityp,ispin,lorb),ityp=1,3)
        ENDIF

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).
 
Yes, after I made these modifications the program works. However, I got something else in the dayfile, they are:
 L= 538976288
 L= 2
 L= 2
 L= 2
 L= 2
 L= 2
 L= 2
...
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! 
 
Looking forward to your reply!
 
Best,
 
Stargmoon

		
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