NaN in TDDFT calculation with yambo 4.2.1

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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
Javad
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Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
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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.
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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