Full DFPT of Raman Scattering
Posted: Fri Jun 26, 2020 1:06 pm
Hi,
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.
Thanks
John
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.
Thanks
John