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.
Errors of NLO calculation with "anaddb < tnlo_5.files"
Moderator: bguster
Errors of NLO calculation with "anaddb < tnlo_5.files"
- Attachments
-
tnlo_2.in- Responses to electric fields and atomic displacements.
- (5.72 KiB) Downloaded 176 times
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- tnlo_3.in
- Responses to strain
- (2.7 KiB) Downloaded 173 times
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- tnlo_4.in
- Merge of the DDB.
- (636 Bytes) Downloaded 173 times
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- tnlo_5.in
- Analysis of the DDB.
- (2.36 KiB) Downloaded 180 times
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- tnlo_4.ddb.out
- output from "Merge of the DDB"
- (89.36 KiB) Downloaded 168 times
Re: Errors of NLO calculation with "anaddb < tnlo_5.files"
I have responded to this post here:
viewtopic.php?f=10&t=4366
Please do not submit the same post in different subsections of the forum, this is messing up any future search on the forum and it does not give a faster response anyway...
Thank you,
Eric
viewtopic.php?f=10&t=4366
Please do not submit the same post in different subsections of the forum, this is messing up any future search on the forum and it does not give a faster response anyway...
Thank you,
Eric