Any way to transform the GW result by Abinit to db.QP?

[Guangfu Luo]

Dear friends,

To do a BSE calculation, one can input the GW results either using the approximate scissor-and-stretching method (with "KfnQP_E") or directly importing the original results db.QP (with "KfnQPdb"). Sometimes, the GW corrections are complex and using db.QP is the only good choice.

The problem is that if I do the GW calculation in Abinit, how can I transform the Abinit results to the binary db.QP? What I hope to know is the file structure of db.QP. Can you enlighten me?

Sincerely,

PS. If KfnQPdb can also accept ASCII file, that whould be great.

[claudio]

Dear Guangfu Luo

it is not possible to import directly the ABINIT results in Yambo.

But as fas as I know other people modified yambo in order to do it.

Try to contact Silvana Botti

http://www.tddft.org/bmg/people.php?oid=5040305

Sincerely
Claudio Attaccalite

[Guangfu Luo]

Dear Claudio,

Thanks very much for your infomation. I will contact Silvana Botti.

Sincerely,

[claudio]

Dear Guangfu Luo

in the last version of yambo 3,2,4,

http://www.yambo-code.org/download.php

we added a tool to write quasi-particle correction in the yambo database, ypp -q

regards
Claudio Attaccalite

[gfluo]

Dear Claudio,

This is good news and thanks for your work. I execute "ypp -q" but found some part unclear for me. Specifically, I have two questions: (1) what is meaning of "Img(E)"? (2) Can I use more than one line to specify the QP correction one state by one state?

---------------parameters generated by "ypp -q"---------------------

qpdb # [R] Quasi-particle database manager
%QPkrange # [QPDB]QPDB energy correction( kp1| kp2| bnd1| bnd2| E-Eo[eV]| Img(E)[eV]| Z|)
-1| -1| -1| -1| 0.0| 0.0| 0.0|
%
---------------------------------------------------------------------------

Sincerely,

[claudio]

Dear Guangfu Luo

ypp -q works like this, image you have two bands to whith
you want apply the QP correction the number 3 and 4 and the kpoints 1 2 3 4

1| 4| 3| 3| -0.5| 0.0| 0.0|
1| 4| 4| 4| +1.0| 0.0| 0.0|

the band 3 will be shifted down by 0.5 eV for the kpoints 1,2,3,4
while the band 4 will be shifted up by 1.0 eV for the kpoints 1,2,3,4

Img(E) is the immaginary part of the Self-Energy in case you have it,
but I guess if you have done normal self-consistent GW, you have only the real-part.
Z is the renomalization factor.

Last thing, please download the yambo version on SVN (revision 18)
because we corrected minor bugs

Claudio

[gfluo]

Dear Claudio,

Thanks for your explanation and kind reminder.

Sincerely,