You should probably repeat this.
I can hardly believe that changing alpha to 0.1 makes the orbital moment
exactly zero. Even plain GGA should give you some moment (at least as
some spin-moment is still present)....
Dear Peter
thanks for your reply
> Maybe you forgot to add -so for the second calculation ?
no I didn't forget -so.
I check the log file. this file shows that there is -so switch in SCF
calculations (I putted a section of this file in my first email).
I run the lapwdm program similar to log that is:
x lapwdm -up -p -so -c
program is done with any error.(i check it again)
but when I check the case.scfdmup see that orb contribution is zero
[yazdani@cm6 case]$ cat case.scfdmup
Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000
Calculation of <X>, X=c*Xr(r)*Xls(l,s)
Xr(r) = I
Xls(l,s) = L(dzeta)
c= 1.00000
atom L up dn total
:XOP001 3 0.00000 0.00000 0.00000 0.00000
:XOP002 3 0.00000 0.00000 0.00000 0.00000
[yazdani@cm6case]$
while when I grep the ORB001 in the scf file see that orbital magnetic
moment isn't zero.
I also follow similar process for the alpha=0.2 and see non zero orb
contribution in the case.scfdmup.
As I said in the second email I run this program for the Ni as sample
and drive non zero orb contribution.
I see this problem for my case with B3Pw91 with alpha=0.1 functional.
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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