[Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

Dear Peter
> You should probably repeat this.
what's your purpose?
 I must repeat which calculations? scf or lapwdm?

> I can hardly believe that changing alpha to 0.1 makes the orbital moment
exactly zero. Even plain GGA should give you some moment
why do you have this believe?
 base on my results? or other things?
thanks



On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
> --------------------------------------------------------------------------
> 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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>
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