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, t...@theochem.tuwien.ac.at
<mailto:t...@theochem.tuwien.ac.at> <t...@theochem.tuwien.ac.at
<mailto:t...@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-ma...@northwestern.edu
    <mailto:l-ma...@northwestern.edu>>
    >Reply-To: A Mailing list for WIEN2k users
    <wien@zeus.theochem.tuwien.ac.at
    <mailto:wien@zeus.theochem.tuwien.ac.at>>
    >To: A Mailing list for WIEN2k users
    <wien@zeus.theochem.tuwien.ac.at
    <mailto:wien@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


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