modification of QP.DATA_BASE

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modification of QP.DATA_BASE

Postby martinspenke » Tue Mar 17, 2015 2:30 am

Dear Daniele,

I would like to put GW corrections based on a hybrid functional calculated with another code into the QB.db of YAMBO (already generated with a semi-local functional) for the subsequent BSE run,
so, is it possible to modify the content of QB.db ? If yes, by which command ?

And by which command can one read the data base ?

Bests
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universit├Ąt Hamburg, Germany
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Re: modification of QP.DATA_BASE

Postby Daniele Varsano » Tue Mar 17, 2015 5:23 am

Dear Martin,
yes it is possible by using:
Code: Select all
 ypp -q g


it creates an input file where you can input your QP corrections and then running ypp it creates the database.
Anyway, please note that there is an issue noticed by an user in this post. I do not know if the generation of the input file is still broken, in this case you can use the workaround suggested in the same post. In this moment we are busy with the new release of the code, so I cannot say if we will fix the issue in the current release.
Other solution is to build up an input by hand which looks like:
Code: Select all
QPDBs                        # [R] Quasi-particle databases
QPDB_edit                    # [R] Generation/editing
%QPkrange            # [QPDB] QP correctionQPDB energy correction( kp1| kp2| bnd1| bnd2| E-Eo[eV]| Img(E)[eV]| Z|)
 -1| -1| -1| -1| 0.0| 0.0| 0.0|
%


for your purspose you can set kp1=kp2=kpoint number
bnd1=bnd2=Band index
E-Eo=qp correction
Img(E) and Z you can set what you want you should not use them.
New line for next k-point and bands.

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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