<div dir="ltr"><div><div>Dear Peter<br></div>Thank you for your reply.<br></div><div>According to your confidence, I decided to do my calculations again.<br></div><div>Thanks very much.<br></div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Make any magnetic calculation with a finite spin moment and spin-orbit in any DFT approximation.<br>
<br>
It will give you a non-zero orbital moment.<br>
<br>
Maybe you have made an error in some input file.<div class="im"><br>
<br>
<br>
On 12/09/2013 01:26 PM, Majid Yazdani wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Peter<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
You should probably repeat this.<br>
</blockquote>
what's your purpose?<br>
I must repeat which calculations? scf or lapwdm?<br>
<br>
> I can hardly believe that changing alpha to 0.1 makes the orbital<br>
moment exactly zero. Even plain GGA should give you some moment<br>
why do you have this believe?<br>
base on my results? or other things?<br>
thanks<br>
<br>
<br>
<br>
On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha<br></div><div><div class="h5">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
You should probably repeat this.<br>
<br>
I can hardly believe that changing alpha to 0.1 makes the orbital<br>
moment exactly zero. Even plain GGA should give you some moment (at<br>
least as some spin-moment is still present)....<br>
<br>
<br>
<br>
Dear Peter<br>
thanks for your reply<br>
> Maybe you forgot to add -so for the second calculation ?<br>
no I didn't forget -so.<br>
I check the log file. this file shows that there is -so switch in<br>
SCF calculations (I putted a section of this file in my first email).<br>
I run the lapwdm program similar to log that is:<br>
x lapwdm -up -p -so -c<br>
program is done with any error.(i check it again)<br>
but when I check the case.scfdmup see that orb contribution is zero<br>
[yazdani@cm6 case]$ cat case.scfdmup<br>
Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000<br>
Calculation of <X>, X=c*Xr(r)*Xls(l,s)<br>
Xr(r) = I<br>
Xls(l,s) = L(dzeta)<br>
c= 1.00000<br>
atom L up dn total<br>
:XOP001 3 0.00000 0.00000 0.00000 0.00000<br>
:XOP002 3 0.00000 0.00000 0.00000 0.00000<br>
[yazdani@cm6case]$<br>
while when I grep the ORB001 in the scf file see that orbital<br>
magnetic moment isn't zero.<br>
I also follow similar process for the alpha=0.2 and see non zero orb<br>
contribution in the case.scfdmup.<br>
As I said in the second email I run this program for the Ni as<br>
sample and drive non zero orb contribution.<br>
I see this problem for my case with B3Pw91 with alpha=0.1 functional.<br>
<br>
<br>
<br>
<br>
--<br>
<br>
P.Blaha<br></div></div>
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<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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