NaN in TDDFT calculation with yambo 4.2.1

You can post here problems arising when using the devel release of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

Moderators: Daniele Varsano, andrea.ferretti, andrea marini, Conor Hogan, myrta gruning

NaN in TDDFT calculation with yambo 4.2.1

Postby javad » Fri Dec 15, 2017 4:24 pm

Dear people of yambo

I get NaN when I perform ALDA with yambo on a simple molecule
here my input files

with the best regards
You do not have the required permissions to view the files attached to this post.
Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
Posts: 30
Joined: Fri Feb 28, 2014 10:23 pm

Re: NaN in TDDFT calculation with yambo 4.2.1

Postby Daniele Varsano » Sat Dec 16, 2017 4:27 pm

Dear Javad,
can you also add the report file of your calculation?
In any case my suggestion is to evaluate the TDDFT ALDA in configuration space more than in G space, as in G space you can have instability in the region of low density.
In order to do that you need to build the input as:
yambo -o b -k alda -y d
In this way you have also the advantage to include automatically all the G vectors in the kernel.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
User avatar
Daniele Varsano
Posts: 1996
Joined: Tue Mar 17, 2009 2:23 pm

Return to Yambo version 4.0

Who is online

Users browsing this forum: No registered users and 1 guest