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
<[email protected] <mailto:[email protected]>> 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@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: [email protected]
<mailto:[email protected]> WWW:
http://info.tuwien.ac.at/__theochem/
<http://info.tuwien.ac.at/theochem/>
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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: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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