Full DFPT of Raman Scattering

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Full DFPT of Raman Scattering

Post by johnk » Fri Jun 26, 2020 1:06 pm

I'm trying to do a full DFPT calculation of the Raman scattering of ZnO. I have run a 7 data set calculation incorporating usepead=0 and trying to follow the examples in t81-t89.in

The calculation runs successfully, but I get an error using anaddb to extract the raman tensor.
The error says that I do not have the non-linear optical susceptibilities in the DDB file. This is true. They are calculated dataset 7, but they are not stored in the database 7 (only the 3rd derivatives of the energy are there). However they are reported in the output file.

I attach the input files to abinit and anaddb.

I'd be grateful of a pointer to where I am going wrong.

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Location: University of Liege, Belgium

Re: Full DFPT of Raman Scattering

Post by ebousquet » Mon Jul 06, 2020 2:54 pm

Dear John,
A first basic question that you might have done but did you merge all the DDB files outputed during your calculation (with mrgddb)? It looks indeed strange that your main calculation has done it but the anaddb program is complaining that it is not there.
Best wishes,

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