[Wien] lapwdm program with B3Pw91 functional

[Peter Blaha]

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 at 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 at 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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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