[Wien] Meaning of -du term

[Peter Blaha]

The papers mentioned by Fabien define clearly the calculation of the 
vorbup/dn/ud terms (equ. 20 and 21.)

We define an APW basis as phi(i)=sum_lm (A_lm(i) u_l Y_lm )

These vorbs represent a simple potential, which is used in the 
Hamiltonian and enter as simple products of

H(i,j)=A_lm(i) V_mm' A_lm'(j)    where i,j represent the K_i of an APW, 
and we have used the normalization of <u_l u_l> = 1

In lapw1 we would have only one spin at a time, thus only up or dn terms 
enter.
In lapwso we couple up and dn spin, thus there are terms  H(up,dn) and 
they are calculated using vorbud.

Am 11.05.2016 um 20:31 schrieb Laurence Marks:
> Thanks, but...
>
> On Wed, May 11, 2016 at 1:17 PM, tran at theochem.tuwien.ac.at
> <mailto:tran at theochem.tuwien.ac.at> <tran at theochem.tuwien.ac.at
> <mailto:tran at theochem.tuwien.ac.at>> wrote:
>
>     http://www.wien2k.at/reg_user/textbooks/orbdu1.pdf
>
>
> Despite the title, it does not in fact define what term is what. I would
> like to know for certain rather than make a wrong guess.
>
>
>     http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b717719d#!divAbstract
>
> An interesting paper, but I don't see anywhere where it specifically
> states what Wien2k is using.
>
> The answer to this question is probably trivial -- but without a
> definition I don't want to make incorrect assumptions.
>
>
>     On Wednesday 2016-05-11 18:55, Laurence Marks wrote:
>
>     >Date: Wed, 11 May 2016 18:55:55
>     >From: Laurence Marks <L-marks at northwestern.edu
>     <mailto:L-marks at northwestern.edu>>
>     >Reply-To: A Mailing list for WIEN2k users
>     <wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>>
>     >To: A Mailing list for WIEN2k users
>     <wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>>
>     >Subject: [Wien] Meaning of -du term
>     >
>     >I would like to ensure that I understand what the "-du" option (up/dn-crossterm) is; I could not find a clear explanation in the UG or via the mailing list.
>     >My guess is that with, for instance, -orb the "-up" part is modelling the exchange term -<U_a(1)|<U_b(2)|1/r_12|U_b(1)>|U_a(2)> whereas the "-du" term would be
>     >+<U_a(1)|<D_b(2)|1/r_12|D_b(1)>|U_a(2)>. This might be wrong.
>     >
>     >N.B., assuming lapwso is used for orb etc.
>     >
>     >N.N.B., unfortunately a google search is not that useful,e.g. https://books.google.com/books?id=60MeAwAAQBAJ&pg=PA172&lpg=PA172&dq=up/dn+crossterm&source=bl&ots=1XzbWP8bTN&sig=4UOxnDw9eZnctouSYT5aSCHhAAs&hl=en&sa=X&v
>     >ed=0ahUKEwjmmqehvtLMAhVn4YMKHYjADUkQ6AEILzAD#v=onepage&q=up%2Fdn%20crossterm&f=false
>     >
>     >--
>     >Professor Laurence Marks
>     >"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
>     >www.numis.northwestern.edu
>     <http://www.numis.northwestern.edu> ; Corrosion in 4D:
>     MURI4D.numis.northwestern.eduPartner of the CFW 100% program for
>     gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent>
>     >Co-Editor, Acta Cryst A
>     >
>     >
>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
> <http://www.numis.northwestern.edu> ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender
> equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent>
> Co-Editor, Acta Cryst A
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
--------------------------------------------------------------------------
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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html