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Response block size
Posted: Sat Sep 20, 2014 12:08 pm
by samaneh
Hello developers,
Would you please tell me what is the meaning of s in the followed variable:
NGsBlkXs
I run yambo -o b -k sex -y h and set the values of BSENGBlk and NGsBlkXp
parameters to the converged ones for yambo -g n -p p.
but I do not know the value of the NGsBlkXs parameter so I leave it with the
default value (NGsBlkXs= 1), is that right??
Best regards
S. Ataei, University of Tehran.
Re: Response block size
Posted: Sat Sep 20, 2014 1:06 pm
by Daniele Varsano
Dear Samaneh,
s means "static", p means "pasmon pole":
BSE need static screening, and by default it calculates it when building the BSE kernel. Anyway if you calculated the plasmon pole database
before and you have the (n)db.pp in your save directory, it contains also the static dielectric matrix and you can build your input by:
and remove by hand the em1s line in the beginning of the input. Otherwise you need to calculate the static screening and need to set NGsBlkXs to the same value of BSENGBlk. In any case if the run read the pp database or not it is written in the report check it, and check also
in
the
Code: Select all
W |Interaction is diagonal :no
|Matrix size :
if the matrix size is the one you put in input.
Best,
Daniele
Re: Response block size
Posted: Sat Sep 20, 2014 1:35 pm
by samaneh
Dear Daniele,
Thanks for your quick reply.
I run yambo -o b -k sex -y h using the db.qp database of yambo -g n -p p
in the input file of yambo but I did not remove the em1s line, and also
as I mentioned I set the BSENGBlk and NGsBlkXp=400 RL
but NGsBlkXs=1, do you mean that it is right???
Thanks again.
S. Ataei, University of Teharn.
Re: Response block size
Posted: Sat Sep 20, 2014 2:55 pm
by Daniele Varsano
I have already answered you,
Open the report file and check if the db.pp database has been read by yambo and if the matrix size of the screening "W" is what you requested, it is all reported. Note the db.QP does not have nothing to do with the screening .
Best,
Daniele