BSE INPUT

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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

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martinspenke
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Joined: Tue Apr 08, 2014 6:05 am

BSE INPUT

Post by martinspenke » Mon Oct 13, 2014 4:46 pm

Dear Daniele,

In my BSE input i give a specific electric direction 1 0 0, but in r-06_BSE_optics_bse_bsk_bss_em1s
i see some thing like this: Field direction : 0.1000E-4 0.000 0.000

I am a bit confused about the fact why i do not see 1 0 0 field direction in r-06_BSE_optics_bse_bsk_bss_em1s, either !!!

Bests
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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Daniele Varsano
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Re: BSE INPUT

Post by Daniele Varsano » Mon Oct 13, 2014 4:55 pm

Dear Martin,
in the input you give a direction (1,0,0). What you can see in the report is the vector (not only the direction). That small number is the value used for
the q->0 limit, i.e. for the absorption. May we should change "direction", with "vector" in the report file in order to avoid confusion.

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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