Errors of NLO calculation with "anaddb < tnlo_5.files"
Posted: Sat Apr 04, 2020 4:21 pm
Dear sir,
I have finished the official tests about nonlinear calculations, with:
https://docs.abinit.org/tutorial/nlo/#2 ... heory-dfpt.
No errors!
Then, same flow, I choose LiIO3 as my first start to calculate its nonlinear optical properties. But, when it comes to the final step: "Analysis of the DDB", I got the error below(anaddb < tnlo_5.files > out5):
--- !ERROR
src_file: anaddb.F90
src_line: 436
mpi_rank: 0
message: |
Cannot find block corresponding to non-linear optical susceptibilities in DDB file
...
The pseudo potentials are using normal ones like: "abinit-8.10.2/pseudo/pbe_s_sr/O.psp8".
Detail inputs are submitted as attached files.
I have finished the official tests about nonlinear calculations, with:
https://docs.abinit.org/tutorial/nlo/#2 ... heory-dfpt.
No errors!
Then, same flow, I choose LiIO3 as my first start to calculate its nonlinear optical properties. But, when it comes to the final step: "Analysis of the DDB", I got the error below(anaddb < tnlo_5.files > out5):
--- !ERROR
src_file: anaddb.F90
src_line: 436
mpi_rank: 0
message: |
Cannot find block corresponding to non-linear optical susceptibilities in DDB file
...
The pseudo potentials are using normal ones like: "abinit-8.10.2/pseudo/pbe_s_sr/O.psp8".
Detail inputs are submitted as attached files.