BSKmod= "TRIPLET"

Run-time issues concerning Yambo that are not covered in the above forums.

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BSKmod= "TRIPLET"

Postby vitoversace » Mon Jun 09, 2014 11:41 pm

Dear Daniele,

i try to calculate triplet excitation energies, but it seems yambo 3.4.1 does not understand BSKmod= "TRIPLET" , and i get following lines :
# |Dimension :18
# |Bands :2 - 10
# |Exchange [res]: yes
# |Correlation [res]: no
# |Kernel`s coupling : no

But for triplet it must be the reverse : exchange No , Correlation : yes
How can i do this now ?

Bests
Vito
Vito Versace
PhD student
University of York
vitoversace@yahoo.com
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Re: BSKmod= "TRIPLET"

Postby Daniele Varsano » Tue Jun 10, 2014 12:47 am

Dear Vito,
you can do that by setting:
Code: Select all
BSEmod='coupling'
BSKmod='SEX'
BSENGexx=0
WehCpl


Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: BSKmod= "TRIPLET"

Postby vitoversace » Tue Jun 10, 2014 4:24 am

Dear Daniele,

But this is coupling. I would like to have triplet excitation energies without coupling.
In the last version of yambo it was like bskmod = "c" for triplets.
In the new version it should be like bskmod ="TRIPLET" but this gives higher energies than singlets which can not be true since triplets lying lower.

Bests
Vito
Vito Versace
PhD student
University of York
vitoversace@yahoo.com
vitoversace
 
Posts: 58
Joined: Thu Mar 13, 2014 3:43 pm

Re: BSKmod= "TRIPLET"

Postby Daniele Varsano » Tue Jun 10, 2014 6:42 am

Dear Vito,
If you do not want the coupling just remove it:

Code: Select all
BSEmod='resonant'
BSKmod='SEX'
BSENGexx=0


bskmod ="TRIPLET" it was contained in a patch, and was not in the release.
We will fix it in order to have an easier way to setup the input file.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 1973
Joined: Tue Mar 17, 2009 2:23 pm


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