Errors of NLO calculation with "anaddb < tnlo_5.files"

Total energy, geometry optimization, DFT+U, spin....

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cocoinsky
Posts: 2
Joined: Sat Apr 04, 2020 3:19 pm

Errors of NLO calculation with "anaddb < tnlo_5.files"

Post by cocoinsky » 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.
Attachments
tnlo_2.in
Responses to electric fields and atomic displacements.
(5.72 KiB) Downloaded 156 times
tnlo_3.in
Responses to strain
(2.7 KiB) Downloaded 145 times
tnlo_4.in
Merge of the DDB.
(636 Bytes) Downloaded 148 times
tnlo_5.in
Analysis of the DDB.
(2.36 KiB) Downloaded 156 times
tnlo_4.ddb.out
output from "Merge of the DDB"
(89.36 KiB) Downloaded 150 times

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Errors of NLO calculation with "anaddb < tnlo_5.files"

Post by ebousquet » Mon Apr 20, 2020 8:13 am

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

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