[Wien] lapwdm program with B3Pw91 functional

[Peter Blaha]

Make any magnetic calculation with a finite spin moment and spin-orbit 
in any DFT approximation.

It will give you a non-zero orbital moment.

Maybe you have made an error in some input file.


On 12/09/2013 01:26 PM, Majid Yazdani wrote:
> 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 <mailto: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
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>     <http://info.tuwien.ac.at/theochem/>
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-- 

                                       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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