m resolved partial DOS

Posted on : November 09, 2010 (Tue) 22:16:57

by Jerzy Goraus

Dear Akai KKR developers and users,
I would like to have m -resolved partial DOS.
I found that the sum over m is calculated in file spmain.f at
line 724.
I have two questions,
- what is the former content of table wkc
- why the sum runs over only 2*(l-1) m values,
supposing the convention is that starts with 1 it still lacks
one value.

sincerely,
Jerzy Goraus

[Re:01] m resolved partial DOS

Posted on : November 12, 2010 (Fri) 23:57:10

by H. Akai

1) wkc containes (l,m) decomposed Green's of component atom i at energy mesh point k.
2) for example if l_max=3 (i.e. angular momentum is 0, 1, and 2),
wkc(1)=wkc(1) (s-state)
wkc(4)=wkc(2)+wkc(3)+wkc(4) (p-state)
wkc(9)_wkc(5)+wkc(6)+ ...+wkc(9) (d-state)
Therefore, wkc(l**2) contains the sum of angular momentum (l-1)
partial density of states.

[Re:02] m resolved partial DOS

Posted on : November 15, 2010 (Mon) 23:06:49

by Jerzy Goraus

Thank you for answer.
So to be sure,
wkc(2) is for m=-1 ,
wkc(3) for m=0 and wkc(4) for m=1
and then wkc(5) for m=-2, wkc(6) for m=-1 and so on ?

sincerely,
Jerzy Goraus

[Re:03] m resolved partial DOS

Posted on : November 21, 2010 (Sun) 22:25:25

by H. Akai

When you specified as ???ls, where ?? denotes, vwn, mjw, vbh, gga91, etc., (like vwnls, mjwls, etc.), then the program runs in spin-orbit-coupling mode. In this case wkc(2) is for (1,-1), wkc(3) is (1,0), wkc(4) is (1,1), etc.. Here (*,*) means (l,m).
However, when you specify for LDA parameterization as vwn,.. etc. without "ls", the real harmonics are used instead of the spherical harmonics. In this case, for instance, wkc(2) is for Y(1,-1)-Y(1,1), wkc(3) is Y(1,0), wkc(4) is Y(1,-1)+Y(1,1), with some numerical factors.

Just going back thro

Posted on : July 09, 2015 (Thu) 18:35:35

by Kuck

Just going back through these mixes again. Think 2 and 9 are the stnduoats for me, but each and everyone has some absolute gems. I know full well how long it can take to put mixes together so appreciate the time and thought that has gone into making these. It will be sad if there is a break but look forward to the eleventh whenever that may be. Hopefully not too long ;-)