Re: [Wien] Meaning of -du term

2016-05-11 Thread 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  = 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>> 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 mailto:l-ma...@northwestern.edu>>
>Reply-To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
>To: A Mailing list for WIEN2k users
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(2)> whereas the "-du" term would be
>+|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
 ; Corrosion in 4D:
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for
gender equity, 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
 ; Corrosion in 4D:
MURI4D.numis.northwestern.edu 
Partner of the CFW 100% program for gender
equity, www.cfw.org/100-percent 
Co-Editor, Acta Cryst A


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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Meaning of -du term

2016-05-11 Thread Laurence Marks 
Thanks, but...

On Wed, May 11, 2016 at 1:17 PM, t...@theochem.tuwien.ac.at <
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 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >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(2)> whereas the "-du"
> term would be
> >+|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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender
> equity, 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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] Meaning of -du term

2016-05-11 Thread tran 

http://www.wien2k.at/reg_user/textbooks/orbdu1.pdf
http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b717719d#!divAbstract


On Wednesday 2016-05-11 18:55, Laurence Marks wrote:


Date: Wed, 11 May 2016 18:55:55
From: Laurence Marks 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
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(2)> whereas the "-du" term would be
+|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 ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percent
Co-Editor, Acta Cryst A

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[Wien] Meaning of -du term

2016-05-11 Thread Laurence Marks 
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(2)> whereas the "-du"
term would be +|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&ved=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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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